SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing 206126 MicrobesOnline__882:206126 to proteins with known functional sites using BLASTp with E ≤ 0.001.

Or try Sites on a Tree, PaperBLAST, Conserved Domains, or compare to all protein structures

Found 20 (the maximum) hits to proteins with known functional sites (download)

5oasA Crystal structure of malate synthase g from pseudomonas aeruginosa in apo form. (see paper)
58% identity, 100% coverage: 1:726/729 of query aligns to 4:726/728 of 5oasA

query
sites
5oasA

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N

active site: D275 (= D275), E277 (= E277), R343 (= R343), E435 (= E435), D463 (= D463), D634 (= D634)
binding magnesium ion: E277 (= E277), H335 (≠ P335), G336 (= G336), R337 (= R337), E435 (= E435)

5vfbA 1.36 angstrom resolution crystal structure of malate synthase g from pseudomonas aeruginosa in complex with glycolic acid.
58% identity, 99% coverage: 2:726/729 of query aligns to 1:722/724 of 5vfbA

query
sites
5vfbA

T

T

G

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D

D

D

D

L

I

L

L

A

T

L

I

P

P

L

L

M

A

G

P

E

N

A

T

R

N

P

W

S

T

P

A

A

E

E

E

V

I

R

K

E

N

E

E

L

V

E

D

N

N

N

N

A

A

Q

Q

S

G

I

I

L

L

G

G

Y

Y

V

V

V

V

R

R

W

W

V

I

E

D

M

Q

G

G

I

V

G

G

C

C

S

S

K

K

V

V

P

P

D

D

I

I

H

N

D

D

V

V

G

G

L

L

M

M

E

E

D
|
D

R

R

A

A

T

T

L

L

R

R

I

I

S

S

S

S

Q

Q

H

L

I

L

A

A

N

N

W

W

L

L

R

R

H

H

G

G

I

V

C

I

T

S

E

Q

D

E

E

Q

V

V

R

V

D

E

V

S

M

L

L

K

R

R

M

M

A

A

T

V

V

V

V

V

D

D

R

R

Q

Q

N

N

K

A

D

S

E

D

P

P

G

S

Y

Y

R

R

P

P

M

M

S

A

A

P

D

N

P

F

G

D

S

D

S

N

V

V

A

A

F

F

R

Q

A

A

A

A

C

L

D

E

L

L

V

V

F

V

E

E

G

G

A

T

R

R

Q

Q

P

P

N

N

G

G

Y

Y

T

T

E

E

P

P

I

V

L

L

H

H

A

R

R

R

R

R

R

R

E

E

V

F

K

K

A

A

R

K

S

N

active site: D271 (= D275), E273 (= E277), R339 (= R343), E431 (= E435), D459 (= D463), D630 (= D634)
binding glycolic acid: E431 (= E435), G456 (= G460), L458 (= L462), D459 (= D463), W538 (= W542)

P9WK16 Malate synthase G; EC 2.3.3.9 from Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh) (see paper)
59% identity, 100% coverage: 1:726/729 of query aligns to 1:725/741 of P9WK16

query
sites
P9WK16

M

M

T

T

G

D

R

R

I

V

R

S

E

V

G

G

G

N

L

L

A

R

V

I

A

A

E

R

P

V

L

L

H

Y

R

D

C

F

I

V

E

N

R

N

E

E

I

A

L

L

P

P

G

G

T

T

G

D

I

I

S

D

P

P

S

D

I

S

F

F

W

W

A

A

G

G

L

V

E

D

E

K

L

V

V

V

G

A

T

D

L

L

G

T

P

P

R

Q

N

N

R

Q

E

A

L

L

L

L

A

N

R

A

R

R

D

D

N

E

M

L

Q

Q

A

A

A

Q

I

I

D

D

A

K

W

W

H

H

K

R

E

R

H

R

Q

V

G

I

R

E

P

P

H

I

D

D

A

M

A

D

A

A

Y

Y

R

R

R

Q

F

F

L

L

E

T

D

E

I

I

R

G

Y

Y

L

L

L

L

P

P

A

E

P

P

Q

D

D

D

L

F

A

T

V

I

E

T

T

T

Q

S

G

G

V

V

D

D

P

A

E

E

V

I

A

T

T

T

I

T

A

A

G

G

P

P

Q

Q

L

L

V

V

V

V

P

P

V

V

T

L

N

N

P

A

R

R

Y

F

A

A

L

L

N

N

A

A

V

A

N

N

A

A

R

R

W

W

G

G

S

S

L

L

Y

Y

D

D

A

A

L

L

Y

Y

G

G

S

T

D

D

V

V

I

I

A

P

D

E

S

T

D

D

G

G

A

A

A

E

R

K

G

G

A

P

A

T

Y

Y

N

N

P

K

L

V

R

R

G

G

A

D

K

K

V

V

V

I

A

A

Y

Y

A

A

A

R

A

K

F

F

L

L

D

D

R

D

T

S

F

V

P

P

L

L

A

S

G

S

A

G

R

S

H

F

A

G

D

D

V

A

V

T

R

G

Y

F

E

T

L

V

T

Q

G

D

P

-

P

-

V

-

G

G

R

Q

K

L

L

V

S

V

A

A

L

L

C

P

A

D

D

K

G

S

T

T

V

-

T

-

G

G

L

L

L

A

H

N

P

P

D

G

A

Q

F

F

A

A

G

G

Y

Y

T

T

G

G

G

A

-

A

E

E

R

S

P

P

T

T

T

S

V

V

L

L

L

L

R

I

N

N

N

H

G

G

L

L

H

H

V

I

E

E

L

I

Q

L

F

I

D

D

R

P

R

E

H

S

P

Q

V

V

G

G

A

T

A

T

H

D

P

R

A

A

G

G

L

V

K

K

D

D

V

V

V

I

L

L

E

E

S

S

A

A

V

I

T

T

T

T

I

I

L

M

D

D

C

F

E

E

D

D

S

S

V

V

A

A

T

A

V

V

D

D

A

A

E

A

D

D

K

K

A

V

L

L

A

G

Y

Y

R

R

N

N

L

W

L

L

G

G

L

L

F

N

R

K

G

G

D

D

L

L

E

A

T

A

S

A

F

V

D

D

K

K

G

D

G

G

R

T

S

A

V

F

F

L

R

R

R

V

L

L

A

N

A

R

D

D

R

R

T

N

Y

Y

T

T

A

A

P

P

G

G

G

G

A

G

A

Q

Y

F

A

T

L

L

P

P

G

G

R

R

S

S

L

L

M

M

L

F

V

V

R
|
R

N

N

V

V

G

G

L

H

L

L

M

M

T

T

T

N

D

D

A

A

V

I

L

V

D

D

A

T

A

D

G

G

Q

S

E

E

I

V

P

F

E

E

G

G

I

I

L

M

D

D

G

A

L

L

V

F

T

T

A

G

C

L

I

I

G

A

L

I

H

H

D

G

L

L

R

K

G

A

A

S

-

D

-

V

-

N

G

G

R

P

H

L

R

I

N

N

S

S

G

R

A

T

G

G

S

S

V

I

Y

Y

I

I

V

V

K

K

P

P

K

K

L

M

H

H

G

G

P

P

E

A

E

E

V

V

A

A

F

F

V

T

C

C

E

E

Q

L

F

F

R

S

R

R

I

V

E

E

D

D

I

V

L

L

G

G

M

L

A

P

R

Q

N

N

T

T

L

M

K

K

M

I

G

G

V

I

M

M

D

D

E

E

E

E

R

R

R

R

T

T

T

T

L

V

N

N

L

L

A

K

E

A

C

C

I

I

R

K

V

A

A

A

S

A

Q

D

R

R

I

V

I

V

F

F

I

I

N

N

T

T

G

G

F

F

L

L

D

D

R

R

T

T

G

G

D

D

E

E

I

I

H

H

T

T

C

S

M

M

E

E

A

A

G

G

P

P

V

M

V

V

R

R

K

K

N

G

D

T

M

M

K

K

A

S

Q

Q

R

P

W

W

M

I

L

L

A

A

Y

Y

E

E

D

D

W

H

N

N

V

V

D

D

T

A

G

G

L

L

A

A

A

A

G

G

F

F

G

S

G

G

K

R

A

A

Q

Q

I

V

G

G

K

K

G

G

M

M

W

W

P

T

K

M

P

T

D

E

R

L

L

M

A

A

E

D

M

M

V

V

A

E

T

T

K

K

G

I

A

A

H

Q

P

P

R

R

A

A

G

G

A

A

N

S

C

T

A

A

W

W

V

V

P

P

S

S

P

P

T

T

A

A

A

A

T

T

L

L

H

H

A

A

L

L

H

H

Y

Y

H

H

E

Q

V

V

D

D

V

V

F

A

A

A

R

V

Q

Q

R

Q

E

G

L

L

A

A

G

G

C

K

H

R

R

R

A

A

S

T

L

I

D

E

D

Q

L

L

L

L

A

T

L

I

P

P

L

L

M

A

G

K

E

E

A

L

R

A

P

W

S

A

P

P

A

D

E

E

V

I

R

R

E

E

E

E

L

V

E

D

N

N

N

N

A

C

Q

Q

S

S

I

I

L

L

G

G

Y

Y

V

V

V

V

R

R

W

W

V

V

E

D

M

Q

G

G

I

V

G

G

C

C

S

S

K

K

V

V

P

P

D

D

I

I

H

H

D

D

V

V

G

A

L

L

M

M

E

E

D
|
D

R

R

A

A

T

T

L

L

R

R

I

I

S

S

S

S

Q

Q

H

L

I

L

A

A

N

N

W

W

L

L

R

R

H

H

G

G

I

V

C

I

T

T

E

S

D

A

E

D

V

V

R

R

D

A

V

S

M

L

L

E

R

R

M

M

A

A

T

P

V

L

V

V

D

D

R

R

Q

Q

N

N

K

A

D

G

E

D

P

V

G

A

Y

Y

R

R

P

P

M

M

S

A

A

P

D

N

P

F

G

D

S

D

S

S

V

I

A

A

F

F

R

L

A

A

A

A

C

Q

D

E

L

L

V

I

F

L

E

S

G

G

A

A

R

Q

Q

Q

P

P

N

N

G

G

Y

Y

T

T

E

E

P

P

I

I

L

L

H

H

A

R

R

R

R

R

R

R

E

E

V

F

K

K

A

A

R

R

S

A

R339 (= R343) active site, Proton acceptor
D633 (= D634) active site, Proton donor

2gq3A Mycobacterium tuberculosis malate synthase in complex with magnesium, malate, and coenzyme a (see paper)
59% identity, 99% coverage: 2:726/729 of query aligns to 1:718/720 of 2gq3A

query
sites
2gq3A

T

T

G

D

R

R

I

V

R

S

E

V

G

G

G

N

L

L

A

R

V

I

A

A

E

R

P

V

L

L

H

Y

R

D

C

F

I

V

E

N

R

N

E

E

I

A

L

L

P

P

G

G

T

T

G

D

I

I

S

D

P

P

S

D

I

S

F

F

W

W

A

A

G

G

L

V

E

D

E

K

L

V

V

V

G

A

T

D

L

L

G

T

P

P

R

Q

N

N

R

Q

E

A

L

L

L

L

A

N

R

A

R

R

D

D

N

E

M

L

Q

Q

A

A

A

Q

I

I

D

D

A

K

W

W

H

H

K

R

E

R

H

-

Q

-

G

-

R

R

P

P

H

I

D

D

A

M

A

D

A

A

Y

Y

R

R

R

Q

F

F

L

L

E

T

D

E

I

I

R

G

Y

Y

L

L

L

L

P

P

A

E

P

P

Q

D

D

D

L

F

A

T

V

I

E

T

T

T

Q

S

G

G

V

V

D

D

P

A

E

E

V

I

A

T

T

T

I

T

A

A

G

G

P

P

Q

Q

L

L

V
|
V

V
|
V

P

P

V

V

T

L

N

N

P

A

R
|
R

Y
x
F

A

A

L

L

N
|
N

A
|
A

V

A

N

N

A

A

R

R

W

W

G

G

S

S

L

L

Y

Y

D

D

A

A

L

L

Y

Y

G

G

S

T

D

D

V

V

I

I

A

P

D

E

S

T

D

D

G

G

A

A

A

E

R

K

G

G

A

P

A

T

Y

Y

N

N

P

K

L

V

R

R

G

G

A

D

K

K

V

V

V

I

A

A

Y

Y

A

A

A

R

A

K

F

F

L

L

D

D

R

D

T

S

F

V

P

P

L

L

A

S

G

S

A

G

R

S

H

F

A

G

D

D

V

A

V

T

R

G

Y

F

E

T

L

V

T

Q

G

D

P

-

P

-

V

-

G

G

R

Q

K

L

L

V

S

V

A

A

L

L

C

P

A

D

D

K

G

S

T

T

V

-

T

-

G

G

L

L

L

A

H

N

P

P

D

G

A

Q

F

F

A

A

G

G

Y

Y

T

T

G

G

G

A

-

A

E

E

R

S

P

P

T

T

T

S

V

V

L

L

L

L

R

I

N

N

N

H

G

G

L

L

H

H

V

I

E

E

L

I

Q

L

F

I

D

D

R

P

R

E

H

S

P

Q

V

V

G

G

A

T

A

T

H

D

P

R

A

A

G

G

L

V

K

K

D

D

V

V

V

I

L

L

E

E

S

S

A

A

V

I

T

T

T

T

I

I

L

M

D
|
D

C

F

E
|
E

D

D

S

S

V

V

A

A

T

A

V

V

D

D

A

A

E

A

D

D

K

K

A

V

L

L

A

G

Y

Y

R

R

N

N

L

W

L

L

G

G

L

L

F

N

R

K

G

G

D

D

L

L

E

A

T

A

S

A

F

V

D

D

K
|
K

G

D

G

G

R

T

S

A

V

F

F

L

R
|
R

R

V

L

L

A

N

A

R

D

D

R

R

T

N

Y

Y

T

T

A

A

P

P

G

G

G

G

A

G

A

Q

Y

F

A

T

L

L

P

P

G

G

R

R

S

S

L

L

M

M

L

F

V

V

R
|
R

N

N

V

V

G

G

L

H

L

L

M

M

T

T

T

N

D

D

A

A

V

I

L

V

D

D

A

T

A

D

G

G

Q

S

E

E

I

V

P

F

E

E

G

G

I

I

L

M

D

D

G

A

L

L

V

F

T

T

A

G

C

L

I

I

G

A

L

I

H
|
H

D

G

L

L

R
x
K

G

A

A

S

-

D

-

V

-
x
N

G
|
G

R

P

H
x
L

R

I

N

N

S

S

G

R

A

T

G

G

S

S

V

I

Y

Y

I

I

V

V

K

K

P

P

K

K

L

M

H

H

G

G

P

P

E

A

E

E

V

V

A

A

F

F

V

T

C

C

E

E

Q

L

F

F

R

S

R

R

I

V

E

E

D

D

I

V

L

L

G

G

M

L

A

P

R

Q

N

N

T

T

L

M

K

K

M

I

G

G

V

I

M

M

D

D

E
|
E

E

E

R

R

R

R

T

T

T

T

L

V

N

N

L

L

A

K

E

A

C

C

I

I

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K

V

A

A

A

S

A

Q

D

R

R

I

V

I

V

F

F

I

I

N

N

T

T

G

G

F

F

L

L

D
|
D

R

R

T

T

G

G

D

D

E

E

I

I

H

H

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T

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S

M

M

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E

A

A

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G

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P

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K

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M

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D

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|
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W

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|
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K

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|
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|
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T

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L

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I

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S

S

S

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Q

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L

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N

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W

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D

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G

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N

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Y

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A

active site: D267 (= D275), E269 (= E277), R335 (= R343), E430 (= E435), D458 (= D463), D626 (= D634)
binding coenzyme a: V114 (= V118), V115 (= V119), R121 (= R125), F122 (≠ Y126), N125 (= N129), A126 (= A130), K301 (= K309), R308 (= R316), P539 (= P544), P541 (= P546), C612 (= C620), M624 (= M632), D626 (= D634)
binding magnesium ion: H370 (= H378), K373 (≠ R381), N378 (vs. gap), G379 (= G384), L381 (≠ H386), E430 (= E435), D458 (= D463)

6dkoA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2,6-f-phenyldiketoacid (see paper)
59% identity, 99% coverage: 2:726/729 of query aligns to 1:714/716 of 6dkoA

query
sites
6dkoA

T

T

G

D

R

R

I

V

R

S

E

V

G

G

G

N

L

L

A

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|
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|
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|
E

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|
G

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|
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|
D

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|
M

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|
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L

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|
M

E

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|
D

R

R

A

A

T

T

L

L

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I

S

S

S

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Q

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L

I

L

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N

N

W

W

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L

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L

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D

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N

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I

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L

L

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I

F

L

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S

G

G

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A

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Q

Q

Q

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N

N

G

G

Y

Y

T

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I

I

L

L

H

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A

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K

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A

active site: D270 (= D275), E272 (= E277), R332 (= R343), E424 (= E435), D452 (= D463), D622 (= D634)
binding 4-(2,6-difluorophenyl)-2,4-dioxobutanoic acid: R332 (= R343), G449 (= G460), L451 (= L462), D452 (= D463), M505 (= M516), W531 (= W542), M620 (= M632), D622 (= D634)
binding magnesium ion: E424 (= E435), D452 (= D463)

5c9rA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 3-((4-chlorophenyl)thio)propanoic acid (see paper)
59% identity, 99% coverage: 2:726/729 of query aligns to 1:715/717 of 5c9rA

query
sites
5c9rA

T

T

G

D

R

R

I

V

R

S

E

V

G

G

G

N

L

L

A

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|
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P

Q

V

V

G

G

A

T

A

T

H

D

P

R

A

A

G

G

L

V

K

K

D

D

V

V

V

I

L

L

E

E

S

S

A

A

V

I

T

T

T

T

I

I

L

M

D
|
D

C

F

E
|
E

D

D

S

S

V

V

A

A

T

A

V

V

D

D

A

A

E

A

D

D

K

K

A

V

L

L

A

G

Y

Y

R

R

N

N

L

W

L

L

G

G

L

L

F

N

R

K

G

G

D

D

L

L

E

A

T

A

S

A

F

-

D

-

K

-

G

-

G

-

R

-

S

-

V

V

F

L

R

R

R

V

L

L

A

N

A

R

D

D

R

R

T

N

Y

Y

T

T

A

A

P

P

G

G

G

G

A

G

A

Q

Y

F

A

T

L

L

P

P

G

G

R

R

S

S

L

L

M

M

L

F

V

V

R
|
R

N

N

V

V

G

G

L

H

L

L

M

M

T

T

T

N

D

D

A

A

V

I

L

V

D

D

A

T

A

D

G

G

Q

S

E

E

I

V

P

F

E

E

G

G

I

I

L

M

D

D

G

A

L

L

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F

T

T

A

G

C

L

I

I

G

A

L

I

H

H

D

G

L

L

R

K

G

A

A

S

-

D

G

G

R

P

H

L

R

I

N

N

S

S

G

R

A

T

G

G

S

S

V

I

Y

Y

I

I

V

V

K

K

P

P

K

K

L

M

H

H

G

G

P

P

E

A

E

E

V

V

A

A

F

F

V

T

C

C

E

E

Q

L

F

F

R

S

R

R

I

V

E

E

D

D

I

V

L

L

G

G

M

L

A

P

R

Q

N

N

T

T

L

M

K

K

M

I

G

G

V

I

M

M

D

D

E
|
E

E

E

R

R

R

R

T

T

T

T

L

V

N

N

L

L

A

K

E

A

C

C

I

I

R

K

V

A

A

A

S

A

Q

D

R

R

I

V

I

V

F

F

I

I

N

N

T

T

G

G

F

F

L

L

D
|
D

R

R

T

T

G

G

D

D

E

E

I

I

H

H

T

T

C

S

M

M

E

E

A

A

G

G

P

P

V

M

V

V

R

R

K

K

N

G

D

T

M

M

K

K

A

S

Q

Q

R

P

W

W

M

I

L

L

A

A

Y

Y

E

E

D

D

W

H

N

N

V

V

D

D

T

A

G

G

L

L

A

A

A

A

G

G

F

F

G

S

G

G

K

R

A

A

Q

Q

I

V

G

G

K

K

G

G

M
|
M

W

W

P

T

K

M

P

T

D

E

R

L

L

M

A

A

E

D

M

M

V

V

A

E

T

T

K

K

G

I

A

A

H

Q

P

P

R

R

A

A

G

G

A

A

N

S

C

T

A

A

W
|
W

V

V

P

P

S

S

P

P

T

T

A

A

A

A

T

T

L

L

H

H

A

A

L

L

H

H

Y

Y

H

H

E

Q

V

V

D

D

V

V

F

A

A

A

R

V

Q

Q

R

Q

E

G

L

L

A

A

G

G

C

K

H

R

R

R

A

A

S

T

L

I

D

E

D

Q

L

L

L

L

A

T

L

I

P

P

L

L

M

A

G

K

E

E

A

L

R

A

P

W

S

A

P

P

A

D

E

E

V

I

R

R

E

E

E

E

L

V

E

D

N

N

N

N

A

C

Q

Q

S

S

I

I

L

L

G

G

Y

Y

V

V

V

V

R

R

W

W

V

V

E

D

M

Q

G

G

I

V

G

G

C

A

S

S

K

K

V

V

P

P

D

D

I

I

H

H

D

D

V

V

G

A

L

L

M
|
M

E

E

D
|
D

R

R

A

A

T

T

L

L

R

R

I

I

S

S

S

S

Q

Q

H

L

I

L

A

A

N

N

W

W

L

L

R

R

H

H

G

G

I

V

C

I

T

T

E

S

D

A

E

D

V

V

R

R

D

A

V

S

M

L

L

E

R

R

M

M

A

A

T

P

V

L

V

V

D

D

R

R

Q

Q

N

N

K

A

D

G

E

D

P

V

G

A

Y

Y

R

R

P

P

M

M

S

A

A

P

D

N

P

F

G

D

S

D

S

S

V

I

A

A

F

F

R

L

A

A

A

A

C

Q

D

E

L

L

V

I

F

L

E

S

G

G

A

A

R

Q

Q

Q

P

P

N

N

G

G

Y

Y

T

T

E

E

P

P

I

I

L

L

H

H

A

R

R

R

R

R

R

R

E

E

V

F

K

K

A

A

R

R

S

A

active site: D270 (= D275), E272 (= E277), R331 (= R343), E424 (= E435), D452 (= D463), D623 (= D634)
binding 3-[(4-chlorophenyl)sulfanyl]propanoic acid: V117 (= V118), E424 (= E435), D452 (= D463), M505 (= M516), W531 (= W542), M621 (= M632), D623 (= D634)
binding magnesium ion: E424 (= E435), D452 (= D463)

6bu1A Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2-br-3-oh-phenyldiketoacid (see paper)
59% identity, 99% coverage: 4:726/729 of query aligns to 2:710/712 of 6bu1A

query
sites
6bu1A

R

R

I

V

R

S

E

V

G

G

G

N

L

L

A

R

V

I

A

A

E

R

P

V

L

L

H

Y

R

D

C

F

I

V

E

N

R

N

E

E

I

A

L

L

P

P

G

G

T

T

G

D

I

I

S

D

P

P

S

D

I

S

F

F

W

W

A

A

G

G

L

V

E

D

E

K

L

V

V

V

G

A

T

D

L

L

G

T

P

P

R

Q

N

N

R

Q

E

A

L

L

L

L

A

N

R

A

R

R

D

D

N

E

M

L

Q

Q

A

A

A

Q

I

I

D

D

A

K

W

W

H

H

K

R

E

R

H

R

Q

V

G

I

R

E

P

P

H

I

D

D

A

M

A

D

A

A

Y

Y

R

R

R

Q

F

F

L

L

E

T

D

E

I

I

R

G

Y

Y

L

L

L

L

P

P

A

E

P

P

Q

D

D

D

L

F

A

T

V

I

E

T

T

T

Q

S

G

G

V

V

D

D

P

A

E

E

V

I

A

T

T

T

I

T

A

A

G

G

P

P

Q

Q

L

L

V
|
V

V

V

P

P

V

V

T

L

N

N

P

A

R

R

Y

F

A

A

L

L

N

N

A

A

V

A

N

N

A

A

R

R

W

W

G

G

S

S

L

L

Y

Y

D

D

A

A

L

L

Y

Y

G

G

S

T

D

D

V

V

I

I

A

P

D

E

S

T

D

D

G

G

A

A

A

E

R

K

G

G

A

P

A

T

Y

Y

N

N

P

K

L

V

R

R

G

G

A

D

K

K

V

V

V

I

A

A

Y

Y

A

A

A

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A

K

F

F

L

L

D

D

R

D

T

S

F

V

P

P

L

L

A

S

G

S

A

G

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S

H

F

A

G

D

D

V

A

V

T

R

G

Y

F

E

T

L

V

T

Q

G

D

P

-

P

-

V

-

G

G

R

Q

K

L

L

V

S

V

A

A

L

L

C

P

A

D

D

K

G

S

T

T

V

-

T

-

G

G

L

L

L

A

H

N

P

P

D

G

A

Q

F

F

A

A

G

G

Y

Y

T

T

G

G

G

A

-

A

E

E

R

S

P

P

T

T

T

S

V

V

L

L

L

L

R

I

N

N

N

H

G

G

L

L

H

H

V

I

E

E

L

I

Q

L

F

I

D

D

R

P

R

E

H

S

P

Q

V

V

G

G

A

T

A

T

H

D

P

R

A

A

G

G

L

V

K

K

D

D

V

V

V

I

L

L

E

E

S

S

A

A

V

I

T

T

T

T

I

I

L

M

D
|
D

C

F

E
|
E

D

D

S

S

V

V

A

A

T

A

V

V

D

D

A

A

E

A

D

D

K

K

A

V

L

L

A

G

Y

Y

R

R

N

N

L

W

L

L

G

G

L

L

F

N

R

K

G

G

D

D

L

L

E

A

T

A

S

-

F

-

D

-

K

-

G

-

G

-

R

-

S

-

V

-

F

-

R

R

R

V

L

L

A

N

A

R

D

D

R

R

T

N

Y

Y

T

T

A

A

P

P

G

G

G

G

A

G

A

Q

Y

F

A

T

L

L

P

P

G

G

R

R

S

S

L

L

M

M

L

F

V

V

R
|
R

N

N

V

V

G

G

L

H

L

L

M

M

T

T

T

N

D

D

A

A

V

I

L

V

D

D

A

T

A

D

G

G

Q

S

E

E

I

V

P

F

E

E

G

G

I

I

L

M

D

D

G

A

L

L

V

F

T

T

A

G

C

L

I

I

G

A

L

I

H

H

D

G

L

L

R

K

G

A

A

S

G

G

R

P

H

L

R

I

N

N

S

S

G

R

A

T

G

G

S

S

V

I

Y

Y

I

I

V

V

K

K

P

P

K

K

L

M

H

H

G

G

P

P

E

A

E

E

V

V

A

A

F

F

V

T

C

C

E

E

Q

L

F

F

R

S

R

R

I

V

E

E

D

D

I

V

L

L

G

G

M

L

A

P

R

Q

N

N

T

T

L

M

K

K

M

I

G

G

V

I

M

M

D

D

E
|
E

E

E

R

R

R

R

T

T

T

T

L

V

N

N

L

L

A

K

E

A

C

C

I

I

R

K

V

A

A

A

S

A

Q

D

R

R

I

V

I

V

F

F

I

I

N

N

T

T

G
|
G

F

F

L
|
L

D
|
D

R

R

T

T

G

G

D

D

E

E

I

I

H

H

T

T

C

S

M

M

E

E

A

A

G

G

P

P

V

M

V
|
V

R
|
R

K

K

N

G

D

T

M

M

K

K

A

S

Q

Q

R

P

W

W

M

I

L

L

A

A

Y

Y

E

E

D

D

W

H

N

N

V

V

D

D

T

A

G

G

L

L

A

A

A

A

G

G

F

F

G

S

G

G

K

R

A

A

Q

Q

I

V

G

G

K

K

G

G

M
|
M

W

W

P

T

K

M

P

T

D

E

R

L

L

M

A

A

E

D

M

M

V

V

A

E

T

T

K

K

G

I

A

A

H

Q

P

P

R

R

A

A

G

G

A

A

N

S

C

T

A

A

W
|
W

V

V

P

P

S

S

P

P

T

T

A

A

A

A

T

T

L

L

H

H

A

A

L

L

H

H

Y

Y

H

H

E

Q

V

V

D

D

V

V

F

A

A

A

R

V

Q

Q

R

Q

E

G

L

L

A

A

G

G

C

K

H

R

R

R

A

A

S

T

L

I

D

E

D

Q

L

L

L

L

A

T

L

I

P

P

L

L

M

A

G

K

E

E

A

L

R

A

P

W

S

A

P

P

A

D

E

E

V

I

R

R

E

E

E

E

L

V

E

D

N

N

N

N

A

C

Q

Q

S

S

I

I

L

L

G

G

Y

Y

V

V

V

V

R

R

W

W

V

V

E

D

M

Q

G

G

I

V

G

G

C

A

S

S

K

K

V

V

P

P

D

D

I

I

H

H

D

D

V

V

G

A

L

L

M
|
M

E

E

D
|
D

R

R

A

A

T

T

L

L

R

R

I

I

S

S

S

S

Q

Q

H

L

I

L

A

A

N

N

W

W

L

L

R

R

H

H

G

G

I

V

C

I

T

T

E

S

D

A

E

D

V

V

R

R

D

A

V

S

M

L

L

E

R

R

M

M

A

A

T

P

V

L

V

V

D

D

R

R

Q

Q

N

N

K

A

D

G

E

D

P

V

G

A

Y

Y

R

R

P

P

M

M

S

A

A

P

D

N

P

F

G

D

S

D

S

S

V

I

A

A

F

F

R

L

A

A

A

A

C

Q

D

E

L

L

V

I

F

L

E

S

G

G

A

A

R

Q

Q

Q

P

P

N

N

G

G

Y

Y

T

T

E

E

P

P

I

I

L

L

H

H

A

R

R

R

R

R

R

R

E

E

V

F

K

K

A

A

R

R

S

A

active site: D269 (= D275), E271 (= E277), R327 (= R343), E419 (= E435), D447 (= D463), D618 (= D634)
binding (2Z)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid: V116 (= V118), R327 (= R343), E419 (= E435), G444 (= G460), L446 (= L462), D447 (= D463), M500 (= M516), W526 (= W542), M616 (= M632), D618 (= D634)
binding magnesium ion: E419 (= E435), D447 (= D463), V463 (= V479), R464 (= R480)

5cbiA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 5-chloro-2-hydroxybenzonitrile (see paper)
59% identity, 99% coverage: 2:726/729 of query aligns to 1:717/719 of 5cbiA

query
sites
5cbiA

T

T

G

D

R

R

I

V

R

S

E

V

G

G

G

N

L

L

A

R

V

I

A

A

E

R

P

V

L

L

H

Y

R

D

C

F

I

V

E

N

R

N

E

E

I

A

L

L

P

P

G

G

T

T

G

D

I

I

S

D

P

P

S

D

I

S

F

F

W

W

A

A

G

G

L

V

E

D

E

K

L

V

V

V

G

A

T

D

L

L

G

T

P

P

R

Q

N

N

R

Q

E

A

L

L

L
|
L

A
x
N

R

A

R

R

D
|
D

N

E

M

L

Q

Q

A

A

A

Q

I

I

D

D

A

K

W

W

H

H

K

R

E

R

H

R

Q

V

G

I

R

E

P

P

H

I

D

D

A

M

A

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Y

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R

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F

F

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L

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W

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R

N

N

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N

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K

M

I

G

G

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I

M

M

D

D

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|
E

E

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R

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T

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N

L

L

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N

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G

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L

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|
D

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T

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G

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D

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E

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I

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H

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T

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P

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Y

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L

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F

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|
M

W

W

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L

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M

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N

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I

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L

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G

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Y

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V

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R

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W

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V

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D

M

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G

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G

G

C
x
A

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K

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V

P

P

D

D

I

I

H

H

D

D

V

V

G

A

L

L

M
|
M

E
|
E

D
|
D

R

R

A

A

T

T

L

L

R

R

I

I

S

S

S

S

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Q

H

L

I

L

A

A

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N

W

W

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L

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R

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H

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V

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L

L

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R

R

M

M

A

A

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P

V

L

V

V

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D

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R

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Q

N

N

K

A

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V

G

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Y

Y

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P

M

M

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A

A

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N

P

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G

D

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D

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I

A

A

F

F

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L

A

A

A

A

C

Q

D

E

L

L

V

I

F

L

E

S

G

G

A

A

R

Q

Q

Q

P

P

N

N

G

G

Y

Y

T

T

E

E

P

P

I

I

L

L

H

H

A

R

R

R

R

R

R

R

E

E

V

F

K

K

A

A

R

R

S

A

active site: D270 (= D275), E272 (= E277), R331 (= R343), E426 (= E435), D454 (= D463), D625 (= D634)
binding 5-chloro-2-hydroxybenzonitrile: L53 (= L54), N54 (≠ A55), D57 (= D58), F125 (≠ Y126), Y138 (= Y139), D139 (= D140), Y142 (= Y143), M507 (= M516), W533 (= W542), P535 (= P544), A611 (≠ C620), M623 (= M632), M623 (= M632), E624 (= E633), D625 (= D634)
binding magnesium ion: E426 (= E435), D454 (= D463)

6axeA Crystal structure of a malate synthase g from mycobacterium marinum bound to acetyl coa
58% identity, 100% coverage: 1:726/729 of query aligns to 2:728/729 of 6axeA

query
sites
6axeA

M

M

T

T

G

D

R

R

I

V

R

S

E

A

G

G

G

N

L

L

A

R

V

V

A

A

E

R

P

V

L

L

H

Y

R

D

C

F

I

V

E

N

R

N

E

E

I

A

L

L

P

P

G

G

T

T

G

D

I

I

S

D

P

Q

S

D

I

S

F

F

W

W

A

A

G

G

L

V

E

D

E

K

L

V

V

V

G

T

T

D

L

L

G

T

P

P

R

Q

N

N

R

Q

E

D

L

L

L

L

A

K

R

T

R

R

D

D

N

D

M

L

Q

Q

A

A

A

Q

I

I

D

D

A

K

W

W

H

H

K

R

E

H

H

R

Q

V

G

I

R

E

P

P

H

L

D

D

A

P

A

Q

A

A

Y

Y

R

R

R

E

F

F

L

L

E

T

D

E

I

I

R

G

Y

Y

L

L

L

L

P

P

A

A

P

P

Q

E

D

D

L

F

A

T

V

I

E

T

T

T

Q

S

G

G

V

V

D

D

P

D

E

E

V

I

A

T

T

T

I

T

A

A

G

G

P

P

Q

Q

L

L

V
|
V

V
|
V

P

P

V

I

T

L

N

N

P

A

R
|
R

Y
x
F

A

A

L

L

N
|
N

A
|
A

V

A

N

N

A

A

R

R

W

W

G

G

S

S

L

L

Y

Y

D

D

A

A

L

L

Y

Y

G

G

S

T

D

D

V

V

I

I

A

S

D

E

S

S

D

D

G

G

A

A

A

E

R

K

G

G

A

R

A

G

Y

Y

N

N

P

K

L

V

R

R

G

G

A

D

K

K

V

V

V

I

A

A

Y

Y

A

A

A

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A

Q

F

F

L

L

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D

R

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T

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P

L

L

A

A

G

G

A

A

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Y

A

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D

V

A

V

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Y

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K

L

V

T

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G

D

P

-

P

-

V

-

G

G

R

Q

K

L

L

V

S

V

A

S

L

L

C

A

A

-

D

-

G

D

T

T

V

S

T

A

G

A

L

L

L

A

H

D

P

P

D

G

A

Q

F

F

A

A

G

G

Y

Y

T

T

G

G

-

T

G

A

E

E

R

N

P

P

T

K

T

S

V

I

L

L

L

L

R

A

N

N

N

H

G

G

L

L

H

H

V

I

E

E

L

I

Q

L

F

I

D

D

R

P

R

E

H

S

P

Q

V

I

G

G

A

A

A

T

H

D

P

G

A

A

G

G

L

V

K

K

D

D

V

V

V

I

L

L

E

E

S

S

A

A

V

I

T

T

T

T

I

I

L

M

D
|
D

C

F

E
|
E

D

D

S

S

V

V

A

A

T

A

V

V

D

D

A

A

E

D

D

D

K

K

A

V

L

L

A

G

Y

Y

R

R

N

N

L

W

L

L

G

G

L

L

F

N

R

R

G

G

D

D

L

L

E

-

T

-

S

S

F

E

D

D

K

V

G

T

G

K

R

K

S

T

V

F

F

T

R
|
R

R

V

L

L

A

N

A

T

D

D

R

R

T

T

Y

Y

T

T

A

A

P

P

G

H

G

G

A

G

A

E

Y

L

A

T

L

L

P

P

G

G

R

R

S

S

L

L

M

L

L

F

V

V

R
|
R

N

N

V

V

G

G

L

H

L

L

M

M

T

T

T

N

D

D

A

A

V

I

L

V

-

S

D

D

A

A

A

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G

G

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A

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G

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A

-

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I

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G

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D

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A

L

L

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L

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I

G

A

L

I

H

H

D

G

L

L

R

R

G

S

A

T

-

D

-

A

-

N

G

G

R

L

H

L

R

T

N

N

S

S

G

R

A

T

G

G

S

S

V

I

Y

Y

I

I

V

V

K

K

P

P

K

K

L

M

H

H

G

G

P

P

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A

E

E

V

V

A

A

F

F

V

T

C

C

E

E

Q

L

F

F

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S

R

R

I

V

E

E

D

D

I

V

L

L

G

G

M

L

A

P

R

Q

N

G

T

T

L

M

K

K

M

V

G

G

V

I

M

M

D

D

E
|
E

E

E

R

R

R

R

T

T

T

T

L

L

N

N

L

L

A

K

E

A

C

C

I

I

R

K

V

A

A

A

S

A

Q

D

R

R

I

V

I

V

F

F

I

I

N

N

T

T

G

G

F

F

L

L

D
|
D

R

R

T

T

G

G

D

D

E

E

I

I

H

H

T

T

C

S

M

M

E

E

A

A

G

G

P

P

V

M

V

I

R

R

K

K

N

G

D

A

M

M

K

K

A

N

Q

T

R

A

W

W

M

I

L

K

A

A

Y

Y

E

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D

D

W

A

N

N

V

V

D

D

T

T

G

G

L

L

A

A

A

A

G

G

F

F

G

S

G

G

K

K

A

A

Q

Q

I

I

G

G

K

K

G

G

M
|
M

W

W

P

A

K

M

P

T

D

E

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L

L

M

A

A

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D

M

M

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V

A

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K

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P

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G

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A

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W
|
W

V

V

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|
P

S

S

P
|
P

T

T

A

A

A

A

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T

L

L

H

H

A

A

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M

H

H

Y

Y

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D

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F

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Q

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L

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D

D

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L

L

L

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L

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L

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K

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W

S

A

P

P

A

E

E

E

V

I

R

R

E

E

E

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L

V

E

D

N

N

N

N

A

C

Q

Q

S

S

I

I

L

L

G

G

Y

Y

V

V

V

V

R

R

W

W

V

I

E

D

M

Q

G

G

I

V

G

G

C
|
C

S

S

K
|
K

V

V

P

P

D

D

I

I

H

H

D

N

V

V

G

A

L

L

M
|
M

E

E

D
|
D

R

R

A

A

T

T

L

L

R

R

I

I

S

S

S

S

Q

Q

H

L

I

L

A

A

N

N

W

W

L

L

R

R

H

H

G

G

I

V

C

I

T

T

E

S

D

E

E

D

V

A

R

R

D

A

V

S

M

L

L

E

R

R

M

M

A

A

T

P

V

L

V

V

D

D

R

K

Q

Q

N

N

K

A

D

G

E

D

P

P

G

E

Y

Y

R

H

P

A

M

M

S

A

A

P

D

N

P

F

G

D

S

D

S

S

V

I

A

A

F

F

R

L

A

A

A

A

C

Q

D

D

L

L

V

I

F

L

E

S

G

G

A

A

R

Q

Q

Q

P

P

N

N

G

G

Y

Y

T

T

E

E

P

P

I

I

L

L

H

H

A

R

R

R

R

R

R

R

E

E

V

L

K

K

A

A

R

R

S

A

active site: D272 (= D275), E274 (= E277), R338 (= R343), E437 (= E435), D465 (= D463), D636 (= D634)
binding acetyl coenzyme *a: V119 (= V118), V120 (= V119), R126 (= R125), F127 (≠ Y126), N130 (= N129), A131 (= A130), R311 (= R316), R338 (= R343), M518 (= M516), W544 (= W542), P546 (= P544), P548 (= P546), C622 (= C620), K624 (= K622), M634 (= M632), D636 (= D634)
binding magnesium ion: E437 (= E435), D465 (= D463)

6dnpA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2-f-3-methyl-6-f-phenyldiketoacid (see paper)
59% identity, 99% coverage: 2:726/729 of query aligns to 1:710/712 of 6dnpA

query
sites
6dnpA

T

T

G

D

R

R

I

V

R

S

E

V

G

G

G

N

L

L

A

R

V

I

A

A

E

R

P

V

L

L

H

Y

R

D

C

F

I

V

E

N

R

N

E

E

I

A

L

L

P

P

G

G

T

T

G

D

I

I

S

D

P

P

S

D

I

S

F

F

W

W

A

A

G

G

L

V

E

D

E

K

L

V

V

V

G

A

T

D

L

L

G

T

P

P

R

Q

N

N

R

Q

E

A

L

L

L

L

A

N

R

A

R

R

D

D

N

E

M

L

Q

Q

A

A

A

Q

I

I

D

D

A

K

W

W

H

H

K

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E

R

H

R

Q

V

G

I

R

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P

P

H

I

D

D

A

M

A

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A

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Y

Y

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F

F

L

L

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T

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Y

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L

L

L

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P

A

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D

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A

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G

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D

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G

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L

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N

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A

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L

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A

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N

A

A

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R

W

W

G

G

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S

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L

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Y

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D

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A

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L

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Y

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V

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I

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D

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G

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A

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G

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Y

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N

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G

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K

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D

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G

G

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L

L

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N

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P

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A

Q

F

F

A

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G

Y

Y

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G

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A

-

A

E

E

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S

P

P

T

T

T

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V

V

L

L

L

L

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I

N

N

N

H

G

G

L

L

H

H

V

I

E

E

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D

D

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K

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L

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A

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T

T

T

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I

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D
|
D

C

F

E
|
E

D

D

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S

V

V

A

A

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V

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D

A

A

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D

K

K

A

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L

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N

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L

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D

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L

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F

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R

R

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L

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D

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G

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L

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P

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G

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R

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L

L

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M

L

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V

V

R
|
R

N

N

V

V

G

G

L

H

L

L

M

M

T

T

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N

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G

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H

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-

A

A

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N

N

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A

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Y

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K

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K

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H

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P

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A

E

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V

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F

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C

C

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L

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F

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R

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V

E

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D

D

I

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L

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M

L

A

P

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Q

N

N

T

T

L

M

K

K

M

I

G

G

V

I

M

M

D

D

E
|
E

E

E

R

R

R

R

T

T

T

T

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N

N

L

L

A

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A

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C

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A

A

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A

Q

D

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I

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F

F

I

I

N

N

T

T

G
|
G

F

F

L
|
L

D
|
D

R

R

T

T

G

G

D

D

E

E

I

I

H

H

T

T

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S

M

M

E

E

A

A

G

G

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P

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G

D

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M

M

K

K

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Q

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P

W

W

M

I

L

L

A

A

Y

Y

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D

D

W

H

N

N

V

V

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D

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G

L

L

A

A

A

A

G

G

F

F

G

S

G

G

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A

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Q

Q

I

V

G

G

K

K

G

G

M
|
M

W

W

P

T

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M

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L

L

M

A

A

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D

M

M

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V

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K

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|
W

V

V

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P

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A

A

A

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L

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H

A

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L

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Y

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L

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D

N

N

N

N

A

C

Q

Q

S

S

I

I

L

L

G

G

Y

Y

V

V

V

V

R

R

W

W

V

V

E

D

M

Q

G

G

I

V

G

G

C

C

S

S

K

K

V

V

P

P

D

D

I

I

H

H

D

D

V

V

G

A

L

L

M
|
M

E

E

D
|
D

R

R

A

A

T

T

L

L

R

R

I

I

S

S

S

S

Q

Q

H

L

I

L

A

A

N

N

W

W

L

L

R

R

H

H

G

G

I

V

C

I

T

T

E

S

D

A

E

D

V

V

R

R

D

A

V

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M

L

L

E

R

R

M

M

A

A

T

P

V

L

V

V

D

D

R

R

Q

Q

N

N

K

A

D

G

E

D

P

V

G

A

Y

Y

R

R

P

P

M

M

S

A

A

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D

N

P

F

G

D

S

D

S

S

V

I

A

A

F

F

R

L

A

A

A

A

C

Q

D

E

L

L

V

I

F

L

E

S

G

G

A

A

R

Q

Q

Q

P

P

N

N

G

G

Y

Y

T

T

E

E

P

P

I

I

L

L

H

H

A

R

R

R

R

R

R

R

E

E

V

F

K

K

A

A

R

R

S

A

active site: D270 (= D275), E272 (= E277), R328 (= R343), E419 (= E435), D447 (= D463), D618 (= D634)
binding (2Z)-4-(2,6-difluoro-3-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid: R328 (= R343), E419 (= E435), G444 (= G460), L446 (= L462), D447 (= D463), M500 (= M516), W526 (= W542), M616 (= M632), D618 (= D634)
binding magnesium ion: E419 (= E435), D447 (= D463)

5drcA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2-hydroxy-4-(1h-indol-3-yl)-4-oxobut-2-enoic acid (see paper)
59% identity, 99% coverage: 2:726/729 of query aligns to 1:714/716 of 5drcA

query
sites
5drcA

T

T

G

D

R

R

I

V

R

S

E

V

G

G

G

N

L

L

A

R

V

I

A

A

E

R

P

V

L

L

H

Y

R

D

C

F

I

V

E

N

R

N

E

E

I

A

L

L

P

P

G

G

T

T

G

D

I

I

S

D

P

P

S

D

I

S

F

F

W

W

A

A

G

G

L

V

E

D

E

K

L

V

V

V

G

A

T

D

L

L

G

T

P

P

R

Q

N

N

R

Q

E

A

L

L

L

L

A

N

R

A

R

R

D

D

N

E

M

L

Q

Q

A

A

A

Q

I

I

D

D

A

K

W

W

H

H

K

R

E

R

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Q

V

G

I

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P

P

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I

D

D

A

M

A

D

A

A

Y

Y

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R

R

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F

F

L

L

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D

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Y

Y

L

L

L

L

P

P

A

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D

D

D

L

F

A

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T

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S

G

G

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V

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D

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A

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A

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T

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A

G

G

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P

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Q

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L

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V

V

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P

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V

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L

N

N

P

A

R

R

Y

F

A

A

L

L

N

N

A

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A

N

N

A

A

R

R

W

W

G

G

S

S

L

L

Y

Y

D

D

A

A

L

L

Y

Y

G

G

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D

D

V

V

I

I

A

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D

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S

T

D

D

G

G

A

A

A

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K

G

G

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Y

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N

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G

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K

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G

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L

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F

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G

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G

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-

A

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V

L

L

L

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N

N

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G

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D
|
D

C

F

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|
E

D

D

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S

V

V

A

A

T

A

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V

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D

A

A

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A

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D

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K

A

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L

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N

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W

L

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M

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R
|
R

N

N

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G

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L

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M

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K

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M

D

D

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|
E

E

E

R

R

R

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T

T

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N

N

L

L

A

K

E

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C

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V

A

A

A

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A

Q

D

R

R

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I

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F

F

I

I

N

N

T

T

G
|
G

F

F

L
|
L

D
|
D

R

R

T

T

G

G

D

D

E

E

I

I

H

H

T

T

C

S

M

M

E

E

A

A

G

G

P

P

V

M

V

V

R
|
R

K

K

N

G

D
x
T

M

M

K

K

A

S

Q

Q

R

P

W

W

M

I

L

L

A

A

Y

Y

E

E

D

D

W

H

N

N

V

V

D

D

T

A

G

G

L

L

A

A

A

A

G

G

F

F

G

S

G

G

K

R

A

A

Q

Q

I

V

G

G

K

K

G

G

M
|
M

W

W

P

T

K

M

P

T

D

E

R

L

L

M

A

A

E

D

M

M

V

V

A

E

T

T

K

K

G

I

A

A

H

Q

P

P

R

R

A

A

G

G

A

A

N

S

C

T

A

A

W
|
W

V

V

P

P

S

S

P

P

T

T

A

A

A

A

T

T

L

L

H

H

A

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L

L

H

H

Y

Y

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H

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V

D

D

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A

A

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Q

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L

L

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G

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L

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D

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L

L

L

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L

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L

L

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A

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K

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E

A

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W

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A

P

P

A

D

E

E

V

I

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R

E

E

E

E

L

V

E

D

N

N

N

N

A

C

Q

Q

S

S

I

I

L

L

G

G

Y

Y

V

V

V

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R

W

W

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V

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M

Q

G

G

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G

G

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A

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S

K

K

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V

P

P

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D

I

I

H

H

D

D

V

V

G

A

L

L

M
|
M

E

E

D
|
D

R

R

A

A

T

T

L

L

R

R

I

I

S

S

S

S

Q

Q

H

L

I

L

A

A

N

N

W

W

L

L

R

R

H

H

G

G

I

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C

I

T

T

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S

D

A

E

D

V

V

R

R

D

A

V

S

M

L

L

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R

R

M

M

A

A

T

P

V

L

V

V

D

D

R

R

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Q

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N

K

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Y

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P

M

M

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A

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P

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D

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I

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F

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L

A

A

A

A

C

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D

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L

L

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I

F

L

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G

G

A

A

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Q

Q

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P

N

N

G

G

Y

Y

T

T

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E

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P

I

I

L

L

H

H

A

R

R

R

R

R

R

R

E

E

V

F

K

K

A

A

R

R

S

A

active site: D270 (= D275), E272 (= E277), R330 (= R343), E423 (= E435), D451 (= D463), D622 (= D634)
binding (2Z)-2-hydroxy-4-(1H-indol-3-yl)-4-oxobut-2-enoic acid: R330 (= R343), E423 (= E435), G448 (= G460), L450 (= L462), D451 (= D463), M504 (= M516), W530 (= W542), M620 (= M632), D622 (= D634)
binding magnesium ion: E423 (= E435), D451 (= D463), R468 (= R480), T471 (≠ D483)

5cakA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2-hydroxy-3-(1h-indol-3-yl)propanoic acid (see paper)
59% identity, 99% coverage: 2:726/729 of query aligns to 1:715/717 of 5cakA

query
sites
5cakA

T

T

G

D

R

R

I

V

R

S

E

V

G

G

G

N

L

L

A

R

V

I

A

A

E

R

P

V

L

L

H

Y

R

D

C

F

I

V

E

N

R

N

E

E

I

A

L

L

P

P

G

G

T

T

G

D

I

I

S

D

P

P

S

D

I

S

F

F

W

W

A

A

G

G

L

V

E

D

E

K

L

V

V

V

G

A

T

D

L

L

G

T

P

P

R

Q

N

N

R

Q

E

A

L

L

L

L

A

N

R

A

R

R

D

D

N

E

M

L

Q

Q

A

A

A

Q

I

I

D

D

A

K

W

W

H

H

K

R

E

R

H

R

Q

V

G

I

R

E

P

P

H

I

D

D

A

M

A

D

A

A

Y

Y

R

R

R

Q

F

F

L

L

E

T

D

E

I

I

R

G

Y

Y

L

L

L

L

P

P

A

E

P

P

Q

D

D

D

L

F

A

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V

I

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T

T

T

Q

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G

G

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V

D

D

P

A

E

E

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I

A

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T

T

I

T

A

A

G

G

P

P

Q

Q

L

L

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|
V

V

V

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P

V

V

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L

N

N

P

A

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R

Y

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A

A

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L

N

N

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A

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N

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A

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R

W

W

G

G

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L

L

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Y

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D

A

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L

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Y

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G

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D

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V

I

I

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D

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D

G

G

A

A

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K

G

G

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A

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Y

Y

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N

P

K

L

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G

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K

K

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V

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A

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-

P

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G

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A

A

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L

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A

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D

K

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G

G

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L

L

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N

P

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A

Q

F

F

A

A

G

G

Y

Y

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T

G

G

G

A

-

A

E

E

R

S

P

P

T

T

T

S

V

V

L

L

L

L

R

I

N

N

N

H

G

G

L

L

H

H

V

I

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E

L

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L

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I

D

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G

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K

D

D

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V

V

I

L

L

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S

A

A

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I

T

T

T

T

I

I

L

M

D
|
D

C

F

E
|
E

D

D

S

S

V

V

A

A

T

A

V

V

D

D

A

A

E

A

D

D

K

K

A

V

L

L

A

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Y

Y

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R

N

N

L

W

L

L

G

G

L

L

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G

D

D

L

L

E

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T

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F

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K

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G

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-

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A

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L

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R

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L

L

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N

A

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D

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Y

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G

G

G

A

G

A

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Y

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A

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L

L

P

P

G

G

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R

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S

L

L

M

M

L

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V

R
|
R

N

N

V

V

G

G

L

H

L

L

M

M

T

T

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N

D

D

A

A

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I

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L

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N

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N

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Y

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K

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H

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G

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P

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A

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V

A

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F

F

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C

C

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L

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R

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I

V

E

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D

D

I

V

L

L

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G

M

L

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Q

N

N

T

T

L

M

K

K

M

I

G

G

V

I

M

M

D

D

E
|
E

E

E

R

R

R

R

T

T

T

T

L

V

N

N

L

L

A

K

E

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C

C

I

I

R

K

V

A

A

A

S

A

Q

D

R

R

I

V

I

V

F

F

I

I

N

N

T

T

G

G

F

F

L
|
L

D
|
D

R

R

T

T

G

G

D

D

E

E

I

I

H

H

T

T

C

S

M

M

E

E

A

A

G

G

P

P

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M

V

V

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R

K

K

N

G

D

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M

M

K

K

A

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Q

Q

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W

W

M

I

L

L

A

A

Y

Y

E

E

D

D

W

H

N

N

V

V

D

D

T

A

G

G

L

L

A

A

A

A

G

G

F

F

G

S

G

G

K

R

A

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Q

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G

G

K

K

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M
|
M

W

W

P

T

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M

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L

L

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A

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M

M

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V

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K

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L

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L

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L

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A

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I

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R

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E

E

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L

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D

N

N

N

N

A

C

Q

Q

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S

I

I

L

L

G

G

Y

Y

V

V

V

V

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R

W

W

V

V

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D

M

Q

G

G

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G

G

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A

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K

V

V

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P

D

D

I

I

H

H

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D

V

V

G

A

L

L

M

M

E
|
E

D
|
D

R

R

A

A

T

T

L

L

R

R

I

I

S

S

S

S

Q

Q

H

L

I

L

A

A

N

N

W

W

L

L

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R

H

H

G

G

I

V

C

I

T

T

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S

D

A

E

D

V

V

R

R

D

A

V

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M

L

L

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R

R

M

M

A

A

T

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V

L

V

V

D

D

R

R

Q

Q

N

N

K

A

D

G

E

D

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V

G

A

Y

Y

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R

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P

M

M

S

A

A

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D

N

P

F

G

D

S

D

S

S

V

I

A

A

F

F

R

L

A

A

A

A

C

Q

D

E

L

L

V

I

F

L

E

S

G

G

A

A

R

Q

Q

Q

P

P

N

N

G

G

Y

Y

T

T

E

E

P

P

I

I

L

L

H

H

A

R

R

R

R

R

R

R

E

E

V

F

K

K

A

A

R

R

S

A

active site: D270 (= D275), E272 (= E277), R329 (= R343), E424 (= E435), D452 (= D463), D623 (= D634)
binding (2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid: V117 (= V118), L451 (= L462), M505 (= M516), E622 (= E633), D623 (= D634)
binding magnesium ion: E424 (= E435), D452 (= D463)

6c8pA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2-f-phenyldiketoacid (see paper)
59% identity, 99% coverage: 2:726/729 of query aligns to 1:714/716 of 6c8pA

query
sites
6c8pA

T

T

G

D

R

R

I

V

R

S

E

V

G

G

G

N

L

L

A

R

V

I

A

A

E

R

P

V

L

L

H

Y

R

D

C

F

I

V

E

N

R

N

E

E

I

A

L

L

P

P

G

G

T

T

G

D

I

I

S

D

P

P

S

D

I

S

F

F

W

W

A

A

G

G

L

V

E

D

E

K

L

V

V

V

G

A

T

D

L

L

G

T

P

P

R

Q

N

N

R

Q

E

A

L

L

L

L

A

N

R

A

R

R

D

D

N

E

M

L

Q

Q

A

A

A

Q

I

I

D

D

A

K

W

W

H

H

K

R

E

R

H

R

Q

V

G

I

R

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P

H

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D

D

A

M

A

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A

A

Y

Y

R

R

R

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F

L

L

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T

D

E

I

I

R

G

Y

Y

L

L

L

L

P

P

A

E

P

P

Q

D

D

D

L

F

A

T

V

I

E

T

T

T

Q

S

G

G

V

V

D

D

P

A

E

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I

A

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T

T

I

T

A

A

G

G

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P

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Q

L

L

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V

V

V

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P

V

V

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L

N

N

P

A

R

R

Y

F

A

A

L

L

N

N

A

A

V

A

N

N

A

A

R

R

W

W

G

G

S

S

L

L

Y

Y

D

D

A

A

L

L

Y

Y

G

G

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T

D

D

V

V

I

I

A

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D

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D

D

G

G

A

A

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K

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G

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Y

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N

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G

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L

L

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H

N

P

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D

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A

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F

A

A

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G

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Y

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T

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G

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A

-

A

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E

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P

P

T

T

T

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V

L

L

L

L

R

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N

N

N

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G

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L

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L

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V

V

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L

L

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S

S

A

A

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I

T

T

T

T

I

I

L

M

D
|
D

C

F

E
|
E

D

D

S

S

V

V

A

A

T

A

V

V

D

D

A

A

E

A

D

D

K

K

A

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L

L

A

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Y

Y

R

R

N

N

L

W

L

L

G

G

L

L

F

N

R

K

G

G

D

D

L

L

E

A

T

A

S

A

F

-

D

-

K

-

G

-

G

-

R

-

S

-

V

-

F

-

R

R

R

V

L

L

A

N

A

R

D

D

R

R

T

N

Y

Y

T

T

A

A

P

P

G

G

G

G

A

G

A

Q

Y

F

A

T

L

L

P

P

G

G

R

R

S

S

L

L

M

M

L

F

V

V

R
|
R

N

N

V

V

G

G

L

H

L

L

M

M

T

T

T

N

D

D

A

A

V

I

L

V

D

D

A

T

A

D

G

G

Q

S

E

E

I

V

P

F

E

E

G

G

I

I

L

M

D

D

G

A

L

L

V

F

T

T

A

G

C

L

I

I

G

A

L

I

H

H

D

G

L

L

R

K

G

A

A

S

-

D

-

V

G

G

R

P

H

L

R

I

N

N

S

S

G

R

A

T

G

G

S

S

V

I

Y

Y

I

I

V

V

K

K

P

P

K

K

L

M

H

H

G

G

P

P

E

A

E

E

V

V

A

A

F

F

V

T

C

C

E

E

Q

L

F

F

R

S

R

R

I

V

E

E

D

D

I

V

L

L

G

G

M

L

A

P

R

Q

N

N

T

T

L

M

K

K

M

I

G

G

V

I

M

M

D

D

E
|
E

E

E

R

R

R

R

T

T

T

T

L

V

N

N

L

L

A

K

E

A

C

C

I

I

R

K

V

A

A

A

S

A

Q

D

R

R

I

V

I

V

F

F

I

I

N

N

T

T

G
|
G

F

F

L
|
L

D
|
D

R

R

T

T

G

G

D

D

E

E

I

I

H

H

T

T

C

S

M

M

E

E

A

A

G

G

P

P

V

M

V

V

R

R

K

K

N

G

D

T

M

M

K

K

A

S

Q

Q

R

P

W

W

M

I

L

L

A

A

Y

Y

E

E

D

D

W

H

N

N

V

V

D

D

T

A

G

G

L

L

A

A

A

A

G

G

F

F

G

S

G

G

K

R

A

A

Q

Q

I

V

G

G

K

K

G

G

M
|
M

W

W

P

T

K

M

P

T

D

E

R

L

L

M

A

A

E

D

M

M

V

V

A

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T

T

K

K

G

I

A

A

H

Q

P

P

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R

A

A

G

G

A

A

N

S

C

T

A

A

W
|
W

V

V

P

P

S

S

P

P

T

T

A

A

A

A

T

T

L

L

H

H

A

A

L

L

H

H

Y

Y

H

H

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V

V

D

D

V

V

F

A

A

A

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V

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Q

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Q

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G

L

L

A

A

G

G

C

K

H

R

R

R

A

A

S

T

L

I

D

E

D

Q

L

L

L

L

A

T

L

I

P

P

L

L

M

A

G

K

E

E

A

L

R

A

P

W

S

A

P

P

A

D

E

E

V

I

R

R

E

E

E

E

L

V

E

D

N

N

N

N

A

C

Q

Q

S

S

I

I

L

L

G

G

Y

Y

V

V

V

V

R

R

W

W

V

V

E

D

M

Q

G

G

I

V

G

G

C

A

S

S

K

K

V

V

P

P

D

D

I

I

H

H

D

D

V

V

G

A

L

L

M
|
M

E

E

D
|
D

R

R

A

A

T

T

L

L

R

R

I

I

S

S

S

S

Q

Q

H

L

I

L

A

A

N

N

W

W

L

L

R

R

H

H

G

G

I

V

C

I

T

T

E

S

D

A

E

D

V

V

R

R

D

A

V

S

M

L

L

E

R

R

M

M

A

A

T

P

V

L

V

V

D

D

R

R

Q

Q

N

N

K

A

D

G

E

D

P

V

G

A

Y

Y

R

R

P

P

M

M

S

A

A

P

D

N

P

F

G

D

S

D

S

S

V

I

A

A

F

F

R

L

A

A

A

A

C

Q

D

E

L

L

V

I

F

L

E

S

G

G

A

A

R

Q

Q

Q

P

P

N

N

G

G

Y

Y

T

T

E

E

P

P

I

I

L

L

H

H

A

R

R

R

R

R

R

R

E

E

V

F

K

K

A

A

R

R

S

A

active site: D270 (= D275), E272 (= E277), R329 (= R343), E423 (= E435), D451 (= D463), D622 (= D634)
binding (2Z)-4-(2-fluorophenyl)-2-hydroxy-4-oxobut-2-enoic acid: R329 (= R343), E423 (= E435), G448 (= G460), L450 (= L462), D451 (= D463), M504 (= M516), W530 (= W542), M620 (= M632), D622 (= D634)
binding magnesium ion: E423 (= E435), D451 (= D463)

5t8gA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2-oxo-4-((thiophene-2-carbonyl)oxy)butanoic acid (see paper)
59% identity, 99% coverage: 2:726/729 of query aligns to 1:712/714 of 5t8gA

query
sites
5t8gA

T

T

G

D

R

R

I

V

R

S

E

V

G

G

G

N

L

L

A

R

V

I

A

A

E

R

P

V

L

L

H

Y

R

D

C

F

I

V

E

N

R

N

E

E

I

A

L

L

P

P

G

G

T

T

G

D

I

I

S

D

P

P

S

D

I

S

F

F

W

W

A

A

G

G

L

V

E

D

E

K

L

V

V

V

G

A

T

D

L

L

G

T

P

P

R

Q

N

N

R

Q

E

A

L

L

L

L

A

N

R

A

R

R

D

D

N

E

M

L

Q

Q

A

A

A

Q

I

I

D

D

A

K

W

W

H

H

K

R

E

R

H

R

Q

V

G

I

R

E

P

P

H

I

D

D

A

M

A

D

A

A

Y

Y

R

R

R

Q

F

F

L

L

E

T

D

E

I

I

R

G

Y

Y

L

L

L

L

P

P

A

E

P

P

Q

D

D

D

L

F

A

T

V

I

E

T

T

T

Q

S

G

G

V

V

D

D

P

A

E

E

V

I

A

T

T

T

I

T

A

A

G

G

P

P

Q

Q

L

L

V
|
V

V

V

P

P

V

V

T

L

N

N

P

A

R

R

Y

F

A

A

L

L

N

N

A

A

V

A

N

N

A

A

R

R

W

W

G

G

S

S

L

L

Y

Y

D

D

A

A

L

L

Y

Y

G

G

S

T

D

D

V

V

I

I

A

P

D

E

S

T

D

D

G

G

A

A

A

E

R

K

G

G

A

P

A

T

Y

Y

N

N

P

K

L

V

R

R

G

G

A

D

K

K

V

V

V

I

A

A

Y

Y

A

A

A

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A

K

F

F

L

L

D

D

R

D

T

S

F

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P

P

L

L

A

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G

S

A

G

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S

H

F

A

G

D

D

V

A

V

T

R

G

Y

F

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T

L

V

T

Q

G

D

P

-

P

-

V

-

G

G

R

Q

K

L

L

V

S

V

A

A

L

L

C

P

A

D

D

K

G

S

T

T

V

-

T

-

G

G

L

L

L

A

H

N

P

P

D

G

A

Q

F

F

A

A

G

G

Y

Y

T

T

G

G

G

A

-

A

E

E

R

S

P

P

T

T

T

S

V

V

L

L

L

L

R

I

N

N

N

H

G

G

L

L

H

H

V

I

E

E

L

I

Q

L

F

I

D

D

R

P

R

E

H

S

P

Q

V

V

G

G

A

T

A

T

H

D

P

R

A

A

G

G

L

V

K

K

D

D

V

V

V

I

L

L

E

E

S

S

A

A

V

I

T

T

T

T

I

I

L

M

D
|
D

C

F

E
|
E

D

D

S

S

V

V

A

A

T

A

V

V

D

D

A

A

E

A

D

D

K

K

A

V

L

L

A

G

Y

Y

R

R

N

N

L

W

L

L

G

G

L

L

F

N

R

K

G

G

D

D

L

L

E

A

T

A

S

-

F

-

D

-

K

-

G

-

G

-

R

-

S

-

V

-

F

-

R

R

R

V

L

L

A

N

A

R

D

D

R

R

T

N

Y

Y

T

T

A

A

P

P

G

G

G

G

A

G

A

Q

Y

F

A

T

L

L

P

P

G

G

R

R

S

S

L

L

M

M

L

F

V

V

R
|
R

N

N

V

V

G

G

L

H

L

L

M

M

T

T

T

N

D

D

A

A

V

I

L

V

D

D

A

T

A

D

G

G

Q

S

E

E

I

V

P

F

E

E

G

G

I

I

L

M

D

D

G

A

L

L

V

F

T

T

A

G

C

L

I

I

G

A

L

I

H

H

D

G

L

L

R

K

G

A

A

S

-

D

G

G

R

P

H

L

R

I

N

N

S

S

G

R

A

T

G

G

S

S

V

I

Y

Y

I

I

V

V

K

K

P

P

K

K

L

M

H

H

G

G

P

P

E

A

E

E

V

V

A

A

F

F

V

T

C

C

E

E

Q

L

F

F

R

S

R

R

I

V

E

E

D

D

I

V

L

L

G

G

M

L

A

P

R

Q

N

N

T

T

L

M

K

K

M

I

G

G

V

I

M

M

D

D

E
|
E

E

E

R

R

R

R

T

T

T

T

L

V

N

N

L

L

A

K

E

A

C

C

I

I

R

K

V

A

A

A

S

A

Q

D

R

R

I

V

I

V

F

F

I

I

N

N

T

T

G
|
G

F

F

L
|
L

D
|
D

R

R

T

T

G

G

D

D

E

E

I

I

H

H

T

T

C

S

M

M

E

E

A

A

G

G

P

P

V

M

V

V

R
|
R

K

K

N

G

D
x
T

M

M

K

K

A

S

Q

Q

R

P

W

W

M

I

L

L

A

A

Y

Y

E

E

D

D

W

H

N

N

V

V

D

D

T

A

G

G

L

L

A

A

A

A

G

G

F

F

G

S

G

G

K

R

A

A

Q

Q

I

V

G

G

K

K

G

G

M
|
M

W

W

P

T

K

M

P

T

D

E

R

L

L

M

A

A

E

D

M

M

V

V

A

E

T

T

K

K

G

I

A

A

H

Q

P

P

R

R

A

A

G

G

A

A

N

S

C

T

A

A

W
|
W

V

V

P

P

S

S

P

P

T

T

A

A

A

A

T

T

L

L

H

H

A

A

L

L

H

H

Y

Y

H

H

E

Q

V

V

D

D

V

V

F

A

A

A

R

V

Q

Q

R

Q

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G

L

L

A

A

G

G

C

K

H

R

R

R

A

A

S

T

L

I

D

E

D

Q

L

L

L

L

A

T

L

I

P

P

L

L

M

A

G

K

E

E

A

L

R

A

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W

S

A

P

P

A

D

E

E

V

I

R

R

E

E

E

E

L

V

E

D

N

N

N

N

A

C

Q

Q

S

S

I

I

L

L

G

G

Y

Y

V

V

V

V

R

R

W

W

V

V

E

D

M

Q

G

G

I

V

G

G

C

A

S

S

K

K

V

V

P

P

D

D

I

I

H

H

D

D

V

V

G

A

L

L

M

M

E
|
E

D
|
D

R

R

A

A

T

T

L

L

R

R

I

I

S

S

S

S

Q

Q

H

L

I

L

A

A

N

N

W

W

L

L

R

R

H

H

G

G

I

V

C

I

T

T

E

S

D

A

E

D

V

V

R

R

D

A

V

S

M

L

L

E

R

R

M

M

A

A

T

P

V

L

V

V

D

D

R

R

Q

Q

N

N

K

A

D

G

E

D

P

V

G

A

Y

Y

R

R

P

P

M

M

S

A

A

P

D

N

P

F

G

D

S

D

S

S

V

I

A

A

F

F

R

L

A

A

A

A

C

Q

D

E

L

L

V

I

F

L

E

S

G

G

A

A

R

Q

Q

Q

P

P

N

N

G

G

Y

Y

T

T

E

E

P

P

I

I

L

L

H

H

A

R

R

R

R

R

R

R

E

E

V

F

K

K

A

A

R

R

S

A

active site: D270 (= D275), E272 (= E277), R328 (= R343), E421 (= E435), D449 (= D463), D620 (= D634)
binding (3E)-2-oxo-4-[(thiophen-2-ylcarbonyl)oxy]but-3-enoic acid: V117 (= V118), R328 (= R343), E421 (= E435), G446 (= G460), L448 (= L462), D449 (= D463), M502 (= M516), W528 (= W542), E619 (= E633), D620 (= D634)
binding magnesium ion: E421 (= E435), D449 (= D463), R466 (= R480), T469 (≠ D483)

5dx7A Crystal structure of mycobacterium tuberculosis malate synthase in complex with 5-(5-chlorothiophen-2-yl)isoxazole-3-carboxylic acid (see paper)
59% identity, 99% coverage: 2:726/729 of query aligns to 1:712/714 of 5dx7A

query
sites
5dx7A

T

T

G

D

R

R

I

V

R

S

E

V

G

G

G

N

L

L

A

R

V

I

A

A

E

R

P

V

L

L

H

Y

R

D

C

F

I

V

E

N

R

N

E

E

I

A

L

L

P

P

G

G

T

T

G

D

I

I

S

D

P

P

S

D

I

S

F

F

W

W

A

A

G

G

L

V

E

D

E

K

L

V

V

V

G

A

T

D

L

L

G

T

P

P

R

Q

N

N

R

Q

E

A

L

L

L

L

A

N

R

A

R

R

D

D

N

E

M

L

Q

Q

A

A

A

Q

I

I

D

D

A

K

W

W

H

H

K

R

E

R

H

R

Q

V

G

I

R

E

P

P

H

I

D

D

A

M

A

D

A

A

Y

Y

R

R

R

Q

F

F

L

L

E

T

D

E

I

I

R

G

Y

Y

L

L

L

L

P

P

A

E

P

P

Q

D

D

D

L

F

A

T

V

I

E

T

T

T

Q

S

G

G

V

V

D

D

P

A

E

E

V

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A

active site: D270 (= D275), E272 (= E277), R328 (= R343), E421 (= E435), D449 (= D463), D620 (= D634)
binding 5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carboxylic acid: V117 (= V118), M502 (= M516), M618 (= M632), D620 (= D634)
binding magnesium ion: E421 (= E435), D449 (= D463)

5c9uA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2-(2-(2,4-dichlorophenyl)hydrazinyl)-2-oxoacetic acid (see paper)
59% identity, 99% coverage: 2:726/729 of query aligns to 1:712/714 of 5c9uA

query
sites
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L

E

S

G

G

A

A

R

Q

Q

Q

P

P

N

N

G

G

Y

Y

T

T

E

E

P

P

I

I

L

L

H

H

A

R

R

R

R

R

R

R

E

E

V

F

K

K

A

A

R

R

S

A

active site: D270 (= D275), E272 (= E277), R328 (= R343), E421 (= E435), D449 (= D463), D620 (= D634)
binding [2-(2,4-dichlorophenyl)hydrazinyl](oxo)acetic acid: E421 (= E435), G446 (= G460), L448 (= L462), D449 (= D463), M502 (= M516), W528 (= W542), M618 (= M632), E619 (= E633), D620 (= D634)
binding magnesium ion: E421 (= E435), D449 (= D463)

5cc3A Crystal structure of mycobacterium tuberculosis malate synthase in complex with 6-bromo-1h-indole-2-carboxylic acid
59% identity, 99% coverage: 2:726/729 of query aligns to 1:713/715 of 5cc3A

query
sites
5cc3A

T

T

G

D

R

R

I

V

R

S

E

V

G

G

G

N

L

L

A

R

V

I

A

A

E

R

P

V

L

L

H

Y

R

D

C

F

I

V

E

N

R

N

E

E

I

A

L

L

P

P

G

G

T

T

G

D

I

I

S

D

P

P

S

D

I

S

F

F

W

W

A

A

G

G

L

V

E

D

E

K

L

V

V

V

G

A

T

D

L

L

G

T

P

P

R

Q

N

N

R

Q

E

A

L

L

L

L

A

N

R

A

R

R

D

D

N

E

M

L

Q

Q

A

A

A

Q

I

I

D

D

A

K

W

W

H

H

K

R

E

R

H

R

Q

V

G

I

R

E

P

P

H

I

D

D

A

M

A

D

A

A

Y

Y

R

R

R

Q

F

F

L

L

E

T

D

E

I

I

R

G

Y

Y

L

L

L

L

P

P

A

E

P

P

Q

D

D

D

L

F

A

T

V

I

E

T

T

T

Q

S

G

G

V

V

D

D

P

A

E

E

V

I

A

T

T

T

I

T

A

A

G

G

P

P

Q

Q

L

L

V
|
V

V

V

P

P

V

V

T

L

N

N

P

A

R

R

Y

F

A

A

L

L

N

N

A

A

V

A

N

N

A

A

R

R

W

W

G

G

S

S

L

L

Y

Y

D

D

A

A

L

L

Y

Y

G

G

S

T

D

D

V

V

I

I

A

P

D

E

S

T

D

D

G

G

A

A

A

E

R

K

G

G

A

P

A

T

Y

Y

N

N

P

K

L

V

R

R

G

G

A

D

K

K

V

V

V

I

A

A

Y

Y

A

A

A

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A

K

F

F

L

L

D

D

R

D

T

S

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V

P

P

L

L

A

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G

S

A

G

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H

F

A

G

D

D

V

A

V

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R

G

Y

F

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T

L

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T

Q

G

D

P

-

P

-

V

-

G

G

R

Q

K

L

L

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S

V

A

A

L

L

C

P

A

D

D

K

G

S

T

T

V

-

T

-

G

G

L

L

L

A

H

N

P

P

D

G

A

Q

F

F

A

A

G

G

Y

Y

T

T

G

G

G

A

-

A

E

E

R

S

P

P

T

T

T

S

V

V

L

L

L

L

R

I

N

N

N

H

G

G

L

L

H

H

V

I

E

E

L

I

Q

L

F

I

D

D

R

P

R

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H

S

P

Q

V

V

G

G

A

T

A

T

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D

P

R

A

A

G

G

L

V

K

K

D

D

V

V

V

I

L

L

E

E

S

S

A

A

V

I

T

T

T

T

I

I

L

M

D
|
D

C

F

E
|
E

D

D

S

S

V

V

A

A

T

A

V

V

D

D

A

A

E

A

D

D

K

K

A

V

L

L

A

G

Y

Y

R

R

N

N

L

W

L

L

G

G

L

L

F

N

R

K

G

G

D

D

L

L

E

A

T

A

S

-

F

-

D

-

K

-

G

-

G

-

R

-

S

-

V

-

F

-

R

R

R

V

L

L

A

N

A

R

D

D

R

R

T

N

Y

Y

T

T

A

A

P

P

G

G

G

G

A

G

A

Q

Y

F

A

T

L

L

P

P

G

G

R

R

S

S

L

L

M

M

L

F

V

V

R
|
R

N

N

V

V

G

G

L

H

L

L

M

M

T

T

T

N

D

D

A

A

V

I

L

V

D

D

A

T

A

D

G

G

Q

S

E

E

I

V

P

F

E

E

G

G

I

I

L

M

D

D

G

A

L

L

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F

T

T

A

G

C

L

I

I

G

A

L

I

H

H

D

G

L

L

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K

G

A

A

S

-

D

-

V

G

G

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P

H

L

R

I

N

N

S

S

G

R

A

T

G

G

S

S

V

I

Y

Y

I

I

V

V

K

K

P

P

K

K

L

M

H

H

G

G

P

P

E

A

E

E

V

V

A

A

F

F

V

T

C

C

E

E

Q

L

F

F

R

S

R

R

I

V

E

E

D

D

I

V

L

L

G

G

M

L

A

P

R

Q

N

N

T

T

L

M

K

K

M

I

G

G

V

I

M

M

D

D

E
|
E

E

E

R

R

R

R

T

T

T

T

L

V

N

N

L

L

A

K

E

A

C

C

I

I

R

K

V

A

A

A

S

A

Q

D

R

R

I

V

I

V

F

F

I

I

N

N

T

T

G

G

F

F

L

L

D
|
D

R

R

T

T

G

G

D

D

E

E

I

I

H

H

T

T

C

S

M

M

E

E

A

A

G

G

P

P

V

M

V
|
V

R
|
R

K

K

N

G

D
x
T

M

M

K

K

A

S

Q

Q

R

P

W

W

M

I

L

L

A

A

Y

Y

E

E

D

D

W

H

N

N

V

V

D

D

T

A

G

G

L

L

A

A

A

A

G

G

F

F

G

S

G

G

K

R

A

A

Q

Q

I

V

G

G

K

K

G

G

M
|
M

W

W

P

T

K

M

P

T

D

E

R

L

L

M

A

A

E

D

M

M

V

V

A

E

T

T

K

K

G

I

A

A

H

Q

P

P

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R

A

A

G

G

A

A

N

S

C

T

A

A

W

W

V

V

P

P

S

S

P

P

T

T

A

A

A

A

T

T

L

L

H

H

A

A

L

L

H

H

Y

Y

H

H

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Q

V

V

D

D

V

V

F

A

A

A

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V

Q

Q

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Q

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G

L

L

A

A

G

G

C

K

H

R

R

R

A

A

S

T

L

I

D

E

D

Q

L

L

L

L

A

T

L

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P

P

L

L

M

A

G

K

E

E

A

L

R

A

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W

S

A

P

P

A

D

E

E

V

I

R

R

E

E

E

E

L

V

E

D

N

N

N

N

A

C

Q

Q

S

S

I

I

L

L

G

G

Y

Y

V

V

V

V

R

R

W

W

V

V

E

D

M

Q

G

G

I

V

G

G

C

A

S

S

K

K

V

V

P

P

D

D

I

I

H

H

D

D

V

V

G

A

L

L

M
|
M

E

E

D
|
D

R

R

A

A

T

T

L

L

R

R

I

I

S

S

S

S

Q

Q

H

L

I

L

A

A

N

N

W

W

L

L

R

R

H

H

G

G

I

V

C

I

T

T

E

S

D

A

E

D

V

V

R

R

D

A

V

S

M

L

L

E

R

R

M

M

A

A

T

P

V

L

V

V

D

D

R

R

Q

Q

N

N

K

A

D

G

E

D

P

V

G

A

Y

Y

R

R

P

P

M

M

S

A

A

P

D

N

P

F

G

D

S

D

S

S

V

I

A

A

F

F

R

L

A

A

A

A

C

Q

D

E

L

L

V

I

F

L

E

S

G

G

A

A

R

Q

Q

Q

P

P

N

N

G

G

Y

Y

T

T

E

E

P

P

I

I

L

L

H

H

A

R

R

R

R

R

R

R

E

E

V

F

K

K

A

A

R

R

S

A

active site: D270 (= D275), E272 (= E277), R328 (= R343), E422 (= E435), D450 (= D463), D621 (= D634)
binding 6-bromanyl-1H-indole-2-carboxylic acid: V117 (= V118), M503 (= M516), M619 (= M632), D621 (= D634)
binding magnesium ion: E422 (= E435), D450 (= D463), V466 (= V479), R467 (= R480), T470 (≠ D483)

6dl9A Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2,6-cl-phenyldiketoacid (see paper)
59% identity, 99% coverage: 2:726/729 of query aligns to 1:714/716 of 6dl9A

query
sites
6dl9A

T

T

G

D

R

R

I

V

R

S

E

V

G

G

G

N

L

L

A

R

V

I

A

A

E

R

P

V

L

L

H

Y

R

D

C

F

I

V

E

N

R

N

E

E

I

A

L

L

P

P

G

G

T

T

G

D

I

I

S

D

P

P

S

D

I

S

F

F

W

W

A

A

G

G

L

V

E

D

E

K

L

V

V

V

G

A

T

D

L

L

G

T

P

P

R

Q

N

N

R

Q

E

A

L

L

L

L

A

N

R

A

R

R

D

D

N

E

M

L

Q

Q

A

A

A

Q

I

I

D

D

A

K

W

W

H

H

K

R

E

R

H

R

Q

V

G

I

R

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P

P

H

I

D

D

A

M

A

D

A

A

Y

Y

R

R

R

Q

F

F

L

L

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T

D

E

I

I

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G

Y

Y

L

L

L

L

P

P

A

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P

P

Q

D

D

D

L

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A

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V

I

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T

T

T

Q

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G

G

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V

D

D

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A

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E

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I

A

T

T

T

I

T

A

A

G

G

P

P

Q

Q

L

L

V
|
V

V

V

P

P

V

V

T

L

N

N

P

A

R

R

Y

F

A

A

L

L

N

N

A

A

V

A

N

N

A

A

R

R

W

W

G

G

S

S

L

L

Y

Y

D

D

A

A

L

L

Y

Y

G

G

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D

D

V

V

I

I

A

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D

D

G

G

A

A

A

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K

G

G

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Y

Y

N

N

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K

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G

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K

K

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V

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A

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D

K

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T

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G

G

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L

L

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N

P

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F

A

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G

G

Y

Y

T

T

G

G

G

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-

A

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R

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P

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V

L

L

L

L

R

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N

N

N

H

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G

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L

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V

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S

A

A

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T

T

T

T

I

I

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M

D
|
D

C

F

E
|
E

D

D

S

S

V

V

A

A

T

A

V

V

D

D

A

A

E

A

D

D

K

K

A

V

L

L

A

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Y

Y

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R

N

N

L

W

L

L

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G

L

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D

L

L

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G

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L

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P

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S

L

L

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M

L

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V

R
|
R

N

N

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V

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G

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L

L

M

M

T

T

T

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D

D

A

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K

M

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M

M

D

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|
E

E

E

R

R

R

R

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T

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L

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N

N

L

L

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I

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A

A

A

S

A

Q

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R

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I

V

F

F

I

I

N

N

T

T

G
|
G

F

F

L
|
L

D
|
D

R

R

T

T

G

G

D

D

E

E

I

I

H

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M

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M

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K

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W

M

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L

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Y

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D

W

H

N

N

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V

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D

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G

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L

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A

A

A

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G

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F

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G

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A

A

Q

Q

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K

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|
M

W

W

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V

V

A

E

T

T

K

K

G

I

A

A

H

Q

P

P

R

R

A

A

G

G

A

A

N

S

C

T

A

A

W
|
W

V

V

P

P

S

S

P

P

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T

A

A

A

A

T

T

L

L

H

H

A

A

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L

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H

Y

Y

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V

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D

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E

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N

N

N

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Q

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I

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L

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G

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Y

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V

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K

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|
M

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|
D

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A

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T

L

L

R

R

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I

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S

S

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Q

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N

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W

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N

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L

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A

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R

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K

A

A

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A

active site: D270 (= D275), E272 (= E277), R328 (= R343), E423 (= E435), D451 (= D463), D622 (= D634)
binding 4-(2,6-dichlorophenyl)-2,4-dioxobutanoic acid: V117 (= V118), R328 (= R343), E423 (= E435), G448 (= G460), L450 (= L462), D451 (= D463), M504 (= M516), W530 (= W542), M620 (= M632), D622 (= D634)
binding magnesium ion: E423 (= E435), D451 (= D463)

5c9xA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2,4-dichloro-5-fluorobenzoic acid (see paper)
59% identity, 99% coverage: 2:726/729 of query aligns to 1:714/716 of 5c9xA

query
sites
5c9xA

T

T

G

D

R

R

I

V

R

S

E

V

G

G

G

N

L

L

A

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L

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Y

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L

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F

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W

A

A

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G

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L

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V

V

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A

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L

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P

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N

N

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A

L

L

L

L

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A

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R

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D

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L

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A

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A

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I

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D

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W

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P

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A

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|
V

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|
D

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|
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|
S

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V

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D

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K

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L

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N

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W

L

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x
K

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M

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|
R

N

N

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G

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M

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|
H

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K

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N

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|
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K

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D

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|
E

E

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R

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N

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L

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F

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G

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|
D

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G

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I

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M

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W

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Y

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N

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|
M

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W

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|
M

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|
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L

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Q

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W

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N

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I

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C

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L

L

V

I

F

L

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G

G

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A

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Q

Q

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P

N

N

G

G

Y

Y

T

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P

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L

L

H

H

A

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K

K

A

A

R

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A

active site: D270 (= D275), E272 (= E277), R328 (= R343), E423 (= E435), D451 (= D463), D622 (= D634)
binding 2,4-dichloro-5-fluorobenzoic acid: V117 (= V118), S274 (= S279), R328 (= R343), M504 (= M516), W530 (= W542), M620 (= M632), D622 (= D634)
binding magnesium ion: K295 (≠ R300), H363 (= H378), K366 (≠ R381), N371 (vs. gap), G372 (= G384), L374 (≠ H386), E423 (= E435), D451 (= D463)

5c7vA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 1h-pyrrole-2-carboxylic acid (see paper)
59% identity, 99% coverage: 2:726/729 of query aligns to 1:714/716 of 5c7vA

query
sites
5c7vA

T

T

G

D

R

R

I

V

R

S

E

V

G

G

G

N

L

L

A

R

V

I

A

A

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L

L

H

Y

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D

C

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N

R

N

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L

L

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P

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G

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D

I

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D

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W

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V

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N

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L

L

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D

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W

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D
|
D

C

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|
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D

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D

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|
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E

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N

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A

active site: D270 (= D275), E272 (= E277), R328 (= R343), E423 (= E435), D451 (= D463), D622 (= D634)
binding magnesium ion: E423 (= E435), D451 (= D463)
binding pyrrole-2-carboxylate: M504 (= M516), D622 (= D634)

Query Sequence

>206126 MicrobesOnline__882:206126
MTGRIREGGLAVAEPLHRCIEREILPGTGISPSIFWAGLEELVGTLGPRNRELLARRDNM
QAAIDAWHKEHQGRPHDAAAYRRFLEDIRYLLPAPQDLAVETQGVDPEVATIAGPQLVVP
VTNPRYALNAVNARWGSLYDALYGSDVIADSDGAARGAAYNPLRGAKVVAYAAAFLDRTF
PLAGARHADVVRYELTGPPVGRKLSALCADGTVTGLLHPDAFAGYTGGERPTTVLLRNNG
LHVELQFDRRHPVGAAHPAGLKDVVLESAVTTILDCEDSVATVDAEDKALAYRNLLGLFR
GDLETSFDKGGRSVFRRLAADRTYTAPGGAAYALPGRSLMLVRNVGLLMTTDAVLDAAGQ
EIPEGILDGLVTACIGLHDLRGAGRHRNSGAGSVYIVKPKLHGPEEVAFVCEQFRRIEDI
LGMARNTLKMGVMDEERRTTLNLAECIRVASQRIIFINTGFLDRTGDEIHTCMEAGPVVR
KNDMKAQRWMLAYEDWNVDTGLAAGFGGKAQIGKGMWPKPDRLAEMVATKGAHPRAGANC
AWVPSPTAATLHALHYHEVDVFARQRELAGCHRASLDDLLALPLMGEARPSPAEVREELE
NNAQSILGYVVRWVEMGIGCSKVPDIHDVGLMEDRATLRISSQHIANWLRHGICTEDEVR
DVMLRMATVVDRQNKDEPGYRPMSADPGSSVAFRAACDLVFEGARQPNGYTEPILHARRR
EVKARSLTR

Or try a new SitesBLAST search

SitesBLAST's Database

SitesBLAST's database includes (1) SwissProt entries with experimentally-supported functional features; and (2) protein structures with bound ligands, from the BioLip database.

by Morgan Price, Arkin group
Lawrence Berkeley National Laboratory