SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_011803045.1 NCBI__GCF_000015505.1:WP_011803045.1 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)
65% identity, 100% coverage: 1:727/730 of query aligns to 4:724/728 of 5oasA

query
sites
5oasA

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A

active site: D275 (= D271), E277 (= E273), R343 (= R339), E435 (= E433), D463 (= D461), D634 (= D637)
binding magnesium ion: E277 (= E273), H335 (= H331), G336 (= G332), R337 (= R333), E435 (= E433)

5vfbA 1.36 angstrom resolution crystal structure of malate synthase g from pseudomonas aeruginosa in complex with glycolic acid.
65% identity, 99% coverage: 2:727/730 of query aligns to 1:720/724 of 5vfbA

query
sites
5vfbA

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S

E

-

R

-

G

-

N

-

L

-

L

V

N

D

G

D

L

I

L

L

Q

T

I

I

P

P

V

L

T

A

A

P

T

N

P

T

N

N

W

W

S

T

D

A

A

E

E

E

K

I

Q

K

Q

N

E

E

L

V

D

D

N

N

N

N

A

A

Q

Q

G

G

I

I

L

L

G

G

Y

Y

V

V

V

V

R

R

W

W

I

I

D

D

Q

Q

G

G

V

V

G

G

C

C

S

S

K

K

V

V

P

P

D

D

I

I

H

N

N

D

I

V

A

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

M

L

A

A

N

N

W

W

L

L

H

R

H

H

G

G

V

V

V

I

T

S

E

Q

A

E

Q

Q

V

V

K

V

E

E

T

S

F

L

E

K

R

R

M

M

A

A

A

V

V

V

V

V

D

D

G

R

Q

Q

N

N

A

A

G

S

D

D

P

P

L

S

Y

Y

K

R

N

P

M

M

A

A

G

P

H

N

F

F

D

D

T

D

S

N

A

V

A

A

Y

F

K

Q

A

A

A

A

C

L

D

E

L

L

V

V

F

V

K

E

G

G

L

T

E

R

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

V

L

L

H

H

A

R

W

R

R

R

L

R

K

E

V

F

K

K

A

A

active site: D271 (= D271), E273 (= E273), R339 (= R339), E431 (= E433), D459 (= D461), D630 (= D637)
binding glycolic acid: E431 (= E433), G456 (= G458), L458 (= L460), D459 (= D461), W538 (= W540)

P37330 Malate synthase G; MSG; EC 2.3.3.9 from Escherichia coli (strain K12) (see 2 papers)
63% identity, 99% coverage: 1:726/730 of query aligns to 1:720/723 of P37330

query
sites
P37330

M
|
M

T

S

E

Q

R

T

T

I

T

T

R

Q

H

S

S

R

L

L

Q

R

V

I

A

D

T

A

E

N

L

F

Y

K

R

R

F

F

I

V

E

D

D

E

K

E

V

V

L

L

P

P

G

G

T

T

G

G

V

L

D

D

S

A

D

A

K

A

F

F

W

W

S

R

G

N

F

F

D

D

A

E

I

I

V

V

A

H

D

D

L

L

A

A

P

P

K

E

N

N

I

R

A

Q

L

L

L

L

A

A

E

E

R

R

D

D

R

R

L

I

Q

Q

L

A

E

A

M

L

D

D

A

E

W

W

H

H

K

R

A

S

N

N

P

P

G

G

P

P

I

V

A

K

D

D

M

K

P

A

A

A

Y

Y

R

K

A

S

F

F

L

L

E

R

S

E

I

L

G

G

Y

Y

L

L

V

V

P

P

Q

Q

P

P

E

E

T

R

V

V

A

T

V

V

T

E

T

T

A

T

N

G

V

I

D

D

A

S

E

E

L

I

A

T

V

S

Q

Q

A

A

G

G

P

P

Q

Q

L

L

V

V

V

V

P

P

V

A

L

M

N

N

A

A

R

R

Y

Y

A

A

L

L

N

N

A

A

A

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

T

S

D

D

A

I

I

I

P

P

E

Q

T

-

D

E

G

G

A

A

E

-

K

M

G

V

K

S

G

G

Y

Y

N

D

P

P

V

Q

R

R

G

G

A

E

K

Q

V

V

I

I

A

A

F

W

A

V

R

R

N

R

L

F

L

L

D

D

Q

E

A

S

A

L

P

P

L

L

S

E

T

N

G

G

S

S

H

Y

K

Q

D

D

A

V

T

V

G

A

Y

F

S

K

I

V

E

V

G

D

G

K

Q

Q

L

L

V

R

V

I

T

Q

Q

L

A

K

S

N

G

G

M

K

-

E

S

T

G

T

L

L

Q

R

D

T

P

P

A

A

Q

Q

L

F

V

V

G

G

Y

Y

R

R

G

G

D

D

A

A

A

A

A

A

P

P

S

T

S

C

V

I

L

L

L

L

V

K

H

N

N

N

G

G

L

L

H

H

I

I

D

E

I

L

I

Q

I

I

D

D

R

A

A

N

T

G

T

R

L

I

G

G

K

K

S

D

D

D

A

P

A

A

G

H

I

I

S

N

D

D

M

V

V

I

I

V

E

E

S

A

A

A

L

I

S

S

T

T

I

I

L

L

D

D

L

C

E

E

D

D

S

S

V

V

A

A

V

A

V

V

D

D

A

A

E

E

D

D

K

K

V

I

L

L

A

L

Y

Y

G

R

N

N

W

L

L

L

G

G

I

L

L

M

Q

Q

G

G

T

T

L

L

T

Q

E

E

E

K

V

M

S

E

K

K

G

N

G

G

T

R

T

Q

F

I

T

V

R

R

G

K

L

L

N

N

P

D

D

D

R

R

V

H

Y

Y

T

T

A

A

A

A

D

D

G

G

G

S

E

E

V

I

T

S

L

L

H

H

G

G

R

R

S

S

L

L

M

L

F

F

V

I

R
|
R

N

N

V

V

G

G

H

H

L

L

M

M

T

T

N

I

P

P

A

V

I

I

L

W

Y

D

A

S

G

E

G

G

K

N

E

E

I

I

P

P

E

E

G

G

I

I

M

L

D

D

A

G

V

V

V

M

T

T

T

G

T

A

I

I

A

A

I

L

H

Y

D

D

F

L

K

K

R

V

Q

Q

G

-

Q

-

P

-

G

-

I

-

K

K

N

N

S

S

R

R

T

T

G

G

S

S

V

V

Y

Y

I

I

V

V

K

K

P

P

K

K

M

M

H

H

G

G

P

P

A

Q

E

E

V

V

A

A

F

F

A

A

A

N

E

K

L

L

F

F

G

T

R

R

V

I

E

E

A

T

L

M

L

L

G

G

L

M

P

A

A

P

N

N

T

T

V

L

K

K

L

M

G

G

I

I

M

M

D

D

E

E

E

E

R

R

R

R

T

T

S

S

V

L

N

N

L

L

K

R

A

S

C

C

I

I

A

A

E

Q

A

A

E

R

A

N

R

R

V

V

A

A

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

M

M

H

H

T

S

A

V

M

M

Q

E

A

A

G

G

P

P

M

M

I

L

R

R

K

K

G

N

D

Q

M

M

K

K

T

S

S

T

A

P

W

W

I

I

A

K

A

A

Y

Y

E

E

K

R

N

N

N

N

V

V

L

L

V

S

G

G

L

L

S

F

C

C

G

G

L

L

R

R

G

G

K

K

A

A

Q

Q

I

I

G

G

K

K

G

G

M

M

W

W

A

A

M

M

P

P

D

D

L

L

M

M

A

A

A

D

M

M

L

Y

E

S

Q

Q

K

K

I

G

G

D

H

Q

P

L

K

R

A

A

G

G

A

A

N

N

T

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

Q

Q

V

T

L

N

V

V

S

Q

D

S

V

V

Q

Q

K

A

E

N

L

I

E

A

K

Q

I

T

D

E

A

F

N

N

A

A

E

E

R

F

G

E

N

P

L

L

L

L

N

D

G

D

L

L

L

L

Q

T

I

I

P

P

V

V

T

A

A

E

T

N

P

A

N

N

W

W

S

S

D

A

A

Q

E

E

K

I

Q

Q

Q

Q

E

E

L

L

D

D

N

N

N

N

A

V

Q

Q

G

G

I

I

L

L

G

G

Y

Y

V

V

V

V

R

R

W

W

I

V

D

E

Q

Q

G

G

V

I

G

G

C
|
C

S

S

K

K

V

V

P

P

D

D

I

I

H

H

N

N

I

V

A

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

H

M

I

A

A

N

N

W

W

L

L

H

R

H

H

G

G

V

I

V

L

T

T

E

K

A

E

Q

Q

V

V

K

Q

E

A

T

S

F

L

E

E

R

N

M

M

A

A

A

K

V

V

V

V

D

D

G

Q

Q

Q

N

N

A

A

G

G

D

D

P

P

L

A

Y

Y

K

R

N

P

M

M

A

A

G

G

H

N

F

F

D

A

T

N

S

S

A
x
C

A

A

Y

F

K

K

A

A

A

A

C

S

D

D

L

L

V

I

F

F

K

L

G

G

L

V

E

K

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

L

L

L

H

H

A

A

W

W

R

R

L

L

K

R

V

E

K

K

M1 (= M1) modified: Initiator methionine, Removed
R338 (= R339) mutation to K: Has a specific activity which is only 6.6% of the wild-type activity.
C617 (= C623) modified: Cysteine sulfenic acid (-SOH); mutation to S: Affinity binding for acetyl-CoA is more than five times greater than that of wild-type, although its specific activity is comparable.
D631 (= D637) mutation to N: Absence of malate synthase activity.
C688 (≠ A694) modified: Cysteine sulfenic acid (-SOH)

1d8cA Malate synthase g complexed with magnesium and glyoxylate (see paper)
63% identity, 99% coverage: 6:726/730 of query aligns to 4:707/709 of 1d8cA

query
sites
1d8cA

T

T

R

Q

H

S

S

R

L

L

Q

R

V

I

A

D

T

A

E

N

L

F

Y

K

R

R

F

F

I

V

E

D

D

E

K

E

V

V

L

L

P

P

G

G

T

T

G

G

V

L

D

D

S

A

D

A

K

A

F

F

W

W

S

R

G

N

F

F

D

D

A

E

I

I

V

V

A

H

D

D

L

L

A

A

P

P

K

E

N

N

I

R

A

Q

L

L

L

L

A

A

E

E

R

R

D

D

R

R

L

I

Q
|
Q

L

A

E

A

M

L

D

D

A

E

W

W

H

H

K

R

A

S

N

N

P

P

G

G

P

P

I

V

A

K

D

D

M

K

P

A

A

A

Y

Y

R

K

A

S

F

F

L

L

E

R

S

E

I

L

G

G

Y

Y

L

L

V

V

P

P

Q

Q

P

P

E

E

T

R

V

V

A

T

V

V

T

E

T

T

A

T

N

G

V

I

D

D

A

S

E

E

L

I

A

T

V

S

Q

Q

A

A

G

G

P

P

Q

Q

L

L

V

V

V

V

P

P

V

A

L

M

N

N

A

A

R

R

Y

Y

A

A

L

L

N

N

A

A

A

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

T

S

D

D

A

I

I

I

P

P

E

Q

T

-

D

E

G

G

A

A

E

-

K

M

G

V

K

S

G

G

Y

Y

N

D

P

P

V

Q

R

R

G

G

A

E

K

Q

V

V

I

I

A

A

F

W

A

V

R

R

N

R

L

F

L

L

D

D

Q

E

A

S

A

L

P

P

L

L

S

E

T

N

G

G

S

S

H

Y

K

Q

D

D

A

V

T

V

G

A

Y

F

S

K

I

V

E

V

G

D

G

K

Q

Q

L

L

V

R

V

I

T

Q

Q

L

A

K

S

N

G

G

M

K

-

E

S

T

G

T

L

L

Q

R

D

T

P

P

A

A

Q

Q

L

F

V

V

G

G

Y

Y

R

R

G

G

D

D

A

A

A

A

A

A

P

P

S

T

S

C

V

I

L

L

L

L

V

K

H

N

N

N

G

G

L

L

H

H

I

I

D

E

I

L

I

Q

I

I

D

D

R

A

A

N

T

G

T

R

L

I

G

G

K

K

S

D

D

D

A

P

A

A

G

H

I

I

S

N

D

D

M

V

V

I

I

V

E

E

S

A

A

A

L

I

S

S

T

T

I

I

L

L

D
|
D

L

C

E
|
E

D

D

S

S

V

V

A

A

V

A

V

V

D

D

A

A

E

E

D

D

K

K

V

I

L

L

A

L

Y

Y

G

R

N

N

W

L

L

L

G

G

I

L

L

M

Q

Q

G

G

T

T

L

L

T

Q

E

-

E

-

V

-

S

-

K

-

G

-

G

-

T

-

T

-

F

-

T

-

R

R

G

K

L

L

N

N

P

D

D

D

R

R

V

H

Y

Y

T

T

A

A

A

A

D

D

G

G

G

S

E

E

V

I

T

S

L

L

H

H

G

G

R

R

S

S

L

L

M

L

F

F

V

I

R
|
R

N

N

V

V

G

G

H

H

L

L

M

M

T

T

N

I

P

P

A

V

I

I

L

W

Y

D

A

S

G

E

G

G

K

N

E

E

I

I

P

P

E

E

G

G

I

I

M

L

D

D

A

G

V

V

V

M

T

T

T

G

T

A

I

I

A

A

I

L

H

Y

D

D

F

L

K

K

R

V

Q

Q

G

-

Q

-

P

-

G

-

I

-

K

K

N

N

S

S

R

R

T

T

G

G

S

S

V

V

Y

Y

I

I

V

V

K

K

P

P

K

K

M

M

H

H

G

G

P

P

A

Q

E

E

V

V

A

A

F

F

A

A

A

N

E

K

L

L

F

F

G

T

R

R

V

I

E

E

A

T

L

M

L

L

G

G

L

M

P

A

A

P

N

N

T

T

V

L

K

K

L

M

G

G

I

I

M
|
M

D

D

E
|
E

E

E

R

R

R

R

T

T

S

S

V

L

N

N

L

L

K

R

A

S

C

C

I

I

A

A

E

Q

A

A

E

R

A

N

R

R

V

V

A

A

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

M

M

H
|
H

T

S

A

V

M

M

Q

E

A

A

G

G

P

P

M

M

I

L

R

R

K

K

G

N

D

Q

M

M

K

K

T

S

S

T

A

P

W

W

I

I

A

K

A

A

Y

Y

E

E

K

R

N

N

N

N

V

V

L

L

V

S

G

G

L

L

S

F

C

C

G

G

L

L

R

R

G

G

K

K

A

A

Q

Q

I

I

G

G

K

K

G

G

M

M

W

W

A

A

M

M

P

P

D

D

L

L

M

M

A

A

A

D

M

M

L

Y

E

S

Q

Q

K

K

I

G

G

D

H

Q

P

L

K

R

A

A

G

G

A

A

N

N

T

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

Q

Q

V

T

L

N

V

V

S

Q

D

S

V

V

Q

Q

K

A

E

N

L

I

E

A

K

Q

I

T

D

E

A

F

N

N

A

A

E

E

R

F

G

E

N

P

L

L

L

L

N

D

G

D

L

L

L

L

Q

T

I

I

P

P

V

V

T

A

A

E

T

N

P

A

N

N

W

W

S

S

D

A

A

Q

E

E

K

I

Q

Q

Q

Q

E

E

L

L

D

D

N

N

N

N

A

V

Q

Q

G

G

I

I

L

L

G

G

Y

Y

V

V

V

V

R

R

W

W

I

V

D

E

Q

Q

G

G

V

I

G

G

C

C

S

S

K

K

V

V

P

P

D

D

I

I

H

H

N

N

I

V

A

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

H

M

I

A

A

N

N

W

W

L

L

H

R

H

H

G

G

V

I

V

L

T

T

E

K

A

E

Q

Q

V

V

K

Q

E

A

T

S

F

L

E

E

R

N

M

M

A

A

A

K

V

V

V

V

D

D

G

Q

Q

Q

N

N

A

A

G

G

D

D

P

P

L

A

Y

Y

K

R

N

P

M

M

A

A

G

G

H

N

F

F

D

A

T

N

S

S

A

C

A

A

Y

F

K

K

A

A

A

A

C

S

D

D

L

L

V

I

F

F

K

L

G

G

L
x
V

E
x
K

Q
|
Q

P
|
P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

L

L

L

H

H

A

A

W

W

R

R

L

L

K

R

V

E

K

K

active site: D268 (= D271), E270 (= E273), R325 (= R339), E414 (= E433), D442 (= D461), D618 (= D637)
binding glyoxylic acid: M412 (= M431), E414 (= E433), G439 (= G458), L441 (= L460), D442 (= D461)
binding magnesium ion: E414 (= E433), D442 (= D461)
binding sorbitol: Q59 (= Q61), H449 (= H468), V688 (≠ L707), K689 (≠ E708), Q690 (= Q709), P691 (= P710)

1p7tA Structure of escherichia coli malate synthase g:pyruvate:acetyl- coenzyme a abortive ternary complex at 1.95 angstrom resolution (see paper)
62% identity, 99% coverage: 6:726/730 of query aligns to 3:704/706 of 1p7tA

query
sites
1p7tA

T

T

R

Q

H

S

S

R

L

L

Q

R

V

I

A

D

T

A

E

N

L

F

Y

K

R

R

F

F

I

V

E

D

D

E

K

E

V

V

L

L

P

P

G

G

T

T

G

G

V

L

D

D

S

A

D

A

K

A

F

F

W

W

S

R

G

N

F

F

D

D

A

E

I

I

V

V

A

H

D

D

L

L

A

A

P

P

K

E

N

N

I

R

A

Q

L

L

L

L

A

A

E

E

R

R

D

D

R

R

L

I

Q

Q

L

A

E

A

M

L

D

D

A

E

W

W

H

H

K

R

A

S

N

N

P

P

G

G

P

P

I

V

A

K

D

D

M

K

P

A

A

A

Y

Y

R

K

A

S

F

F

L

L

E

R

S

E

I

L

G

G

Y

Y

L

L

V

V

P

P

Q

Q

P

P

E

E

T

R

V

V

A

T

V

V

T

E

T

T

A

T

N

G

V

I

D

D

A

S

E

E

L

I

A

T

V

S

Q

Q

A

A

G

G

P

P

Q

Q

L

L

V
|
V

V
|
V

P
|
P

V

A

L

M

N

N

A

A

R
|
R

Y
|
Y

A

A

L

L

N
|
N

A
|
A

A

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

T

S

D

D

A

I

I

I

P

P

E

Q

T

-

D

-

G

-

A

-

E

-

K

-

G

-

K

-

G

-

Y

-

N

D

P

P

V

Q

R

R

G

G

A

E

K

Q

V

V

I

I

A

A

F

W

A

V

R

R

N

R

L

F

L

L

D

D

Q

E

A

S

A

L

P

P

L

L

S

E

T

N

G

G

S

S

H

Y

K

Q

D

D

A

V

T

V

G

A

Y

F

S

K

I

V

E

V

G

D

G

K

Q

Q

L

L

V

R

V

I

T

Q

Q

L

A

K

S

N

G

G

M

K

-

E

S

T

G

T

L

L

Q

R

D

T

P

P

A

A

Q

Q

L

F

V

V

G

G

Y

Y

R

R

G

G

D

D

A

A

A

A

A

A

P

P

S

T

S

C

V

I

L

L

L

L

V

K

H

N

N

N

G

G

L

L

H

H

I

I

D

E

I

L

I

Q

I

I

D

D

R

A

A

N

T

G

T

R

L

I

G

G

K

K

S

D

D

D

A

P

A

A

G

H

I

I

S

N

D

D

M

V

V

I

I

V

E

E

S

A

A

A

L

I

S

S

T

T

I

I

L

L

D
|
D

L

C

E
|
E

D

D

S
|
S

V

V

A

A

V

A

V

V

D

D

A

A

E

E

D

D

K

K

V

I

L

L

A

L

Y

Y

G

R

N

N

W

L

L

L

G

G

I

L

L

M

Q

Q

G

G

T

T

L

L

T

Q

E

E

E

K

V

M

S

Q

K

-

G

-

G

-

T

-

T

-

F

I

T

V

R
|
R

G

K

L

L

N

N

P

D

D

D

R

R

V

H

Y

Y

T

T

A

A

A

A

D

D

G

G

G

S

E

E

V

I

T

S

L

L

H

H

G

G

R

R

S

S

L

L

M

L

F

F

V

I

R
|
R

N

N

V

V

G

G

H

H

L

L

M

M

T

T

N

I

P

P

A

V

I

I

L

W

Y

D

A

S

G

E

G

G

K

N

E

E

I

I

P

P

E

E

G

G

I

I

M

L

D

D

A

G

V

V

V

M

T

T

T

G

T

A

I

I

A

A

I

L

H

Y

D

D

F

L

K

K

R

V

Q

Q

G

-

Q

-

P

-

G

-

I

-

K

K

N

N

S

S

R

R

T

T

G

G

S

S

V

V

Y

Y

I

I

V

V

K

K

P

P

K

K

M

M

H

H

G

G

P

P

A

Q

E

E

V

V

A

A

F

F

A

A

A

N

E

K

L

L

F

F

G

T

R

R

V

I

E

E

A

T

L

M

L

L

G

G

L

M

P

A

A

P

N

N

T

T

V

L

K

K

L

M

G

G

I

I

M

M

D

D

E
|
E

E

E

R

R

R

R

T

T

S

S

V

L

N

N

L

L

K

R

A

S

C

C

I

I

A

A

E

Q

A

A

E

R

A

N

R

R

V

V

A

A

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

M

M

H

H

T

S

A

V

M

M

Q

E

A

A

G

G

P

P

M

M

I

L

R

R

K

K

G

N

D

Q

M

M

K

K

T

S

S

T

A

P

W

W

I

I

A

K

A

A

Y

Y

E

E

K

R

N

N

N

N

V

V

L

L

V

S

G

G

L

L

S

F

C

C

G

G

L

L

R

R

G

G

K

K

A

A

Q

Q

I

I

G

G

K

K

G

G

M
|
M

W

W

A

A

M

M

P

P

D

D

L

L

M

M

A

A

A

D

M

M

L

Y

E

S

Q

Q

K

K

I

G

G

D

H

Q

P

L

K

R

A

A

G

G

A

A

N

N

T

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

Q

Q

V

T

L

N

V

V

S

Q

D

S

V

V

Q

Q

K

A

E

N

L

I

E

A

K

Q

I

T

D

E

A

F

N

N

A

A

E

E

R

F

G

E

N

P

L

L

L

L

N

D

G

D

L

L

L

L

Q

T

I

I

P

P

V

V

T

A

A

E

T

N

P

A

N

N

W

W

S

S

D

A

A

Q

E

E

K

I

Q

Q

Q

Q

E

E

L

L

D

D

N

N

N

N

A

V

Q

Q

G

G

I

I

L

L

G

G

Y

Y

V

V

V

V

R

R

W

W

I

V

D

E

Q

Q

G

G

V

I

G

G

C
|
C

S

S

K

K

V

V

P

P

D

D

I

I

H

H

N

N

I

V

A

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

H

M

I

A

A

N

N

W

W

L

L

H

R

H

H

G

G

V

I

V

L

T

T

E

K

A

E

Q

Q

V

V

K

Q

E

A

T

S

F

L

E

E

R

N

M

M

A

A

A

K

V

V

V

V

D

D

G

Q

Q

Q

N

N

A

A

G

G

D

D

P

P

L

A

Y

Y

K

R

N

P

M

M

A

A

G

G

H

N

F

F

D

A

T

N

S

S

A

C

A

A

Y

F

K

K

A

A

A

A

C

S

D

D

L

L

V

I

F

F

K

L

G

G

L

V

E

K

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

L

L

L

H

H

A

A

W

W

R

R

L

L

K

R

V

E

K

K

active site: D259 (= D271), E261 (= E273), R322 (= R339), E411 (= E433), D439 (= D461), D615 (= D637)
binding acetyl coenzyme *a: V115 (= V118), V116 (= V119), P117 (= P120), R122 (= R125), Y123 (= Y126), N126 (= N129), A127 (= A130), S263 (= S275), R295 (= R312), R322 (= R339), M492 (= M514), P520 (= P542), P522 (= P544), C601 (= C623), M613 (= M635), D615 (= D637)
binding magnesium ion: E411 (= E433), D439 (= D461)
binding pyruvic acid: E411 (= E433), G436 (= G458), L438 (= L460), D439 (= D461), W518 (= W540)

P9WK16 Malate synthase G; EC 2.3.3.9 from Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh) (see paper)
61% identity, 100% coverage: 1:730/730 of query aligns to 1:726/741 of P9WK16

query
sites
P9WK16

M

M

T

T

E

D

R

R

T

V

T

S

R

V

H

G

S

N

L

L

Q

R

V

I

A

A

T

R

E

V

L

L

Y

Y

R

D

F

F

I

V

E

N

D

N

K

E

V

A

L

L

P

P

G

G

T

T

G

D

V

I

D

D

S

P

D

D

K

S

F

F

W

W

S

A

G

G

F

V

D

D

A

K

I

V

V

V

A

A

D

D

L

L

A

T

P

P

K

Q

N

N

I

Q

A

A

L

L

L

L

A

N

E

A

R

R

D

D

R

E

L

L

Q

Q

L

A

E

Q

M

I

D

D

A

K

W

W

H

H

K

R

A

R

N

R

P

V

G

I

P

E

I

P

A

I

D

D

M

M

P

D

A

A

Y

Y

R

R

A

Q

F

F

L

L

E

T

S

E

I

I

G

G

Y

Y

L

L

V

L

P

P

Q

E

P

P

E

D

T

D

V

F

A

T

V

I

T

T

T

T

A

S

N

G

V

V

D

D

A

A

E

E

L

I

A

T

V

T

Q

T

A

A

G

G

P

P

Q

Q

L

L

V

V

V

V

P

P

V

V

L

L

N

N

A

A

R

R

Y

F

A

A

L

L

N

N

A

A

A

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

T

T

D

D

A

V

I

I

P

P

E

E

T

T

D

D

G

G

A

A

E

E

K

K

G

G

K

P

G

T

Y

Y

N

N

P

K

V

V

R

R

G

G

A

D

K

K

V

V

I

I

A

A

F

Y

A

A

R

R

N

K

L

F

L

L

D

D

Q

D

A

S

A

V

P

P

L

L

S

S

T

S

G

G

S

S

H

F

K

G

D

D

A

A

T

T

G

G

Y

F

S

T

I

V

E

Q

G

D

G

G

Q

Q

L

L

V

V

V

V

T

A

Q

L

A

P

S

D

G

K

M

S

S

T

G

G

L

L

Q

A

D

N

P

P

A

G

Q

Q

L

F

V

A

G

G

Y

Y

R

T

G

G

D

A

A

A

A

E

A

S

P

P

S

T

S

S

V

V

L

L

L

L

V

I

H

N

N

H

G

G

L

L

H

H

I

I

D

E

I

I

I

L

I

I

D

D

R

P

A

E

T

S

T

Q

L

V

G

G

K

T

S

T

D

D

A

R

A

A

G

G

I

V

S

K

D

D

M

V

V

I

I

L

E

E

S

S

A

A

L

I

S

T

T

T

I

I

L

M

D

D

L

F

E

E

D

D

S

S

V

V

A

A

V

A

V

V

D

D

A

A

E

A

D

D

K

K

V

V

L

L

A

G

Y

Y

G

R

N

N

W

W

L

L

G

G

I

L

L

N

Q

K

G

G

T

D

L

L

T

A

E

A

E

A

V

V

S

D

K

K

G

D

G

G

T

T

T

A

F

F

T

L

R

R

G

V

L

L

N

N

P

R

D

D

R

R

V

N

Y

Y

T

T

A

A

A

P

D

G

G

G

G

G

E

Q

V

F

T

T

L

L

H

P

G

G

R

R

S

S

L

L

M

M

F

F

V

V

R
|
R

N

N

V

V

G

G

H

H

L

L

M

M

T

T

N

N

P

D

A

A

I

I

L

V

Y

D

A

T

G

D

G

G

K

S

E

E

I

V

P

F

E

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G

G

I

I

M

M

D

D

A

A

V

L

V

F

T

T

T

G

T

L

I

I

A

A

I

I

H

H

D

G

F

L

K

K

R

A

Q

S

G

D

Q

V

P

N

G

G

-

P

I

L

K

I

N

N

S

S

R

R

T

T

G

G

S

S

V

I

Y

Y

I

I

V

V

K

K

P

P

K

K

M

M

H

H

G

G

P

P

A

A

E

E

V

V

A

A

F

F

A

T

A

C

E

E

L

L

F

F

G

S

R

R

V

V

E

E

A

D

L

V

L

L

G

G

L

L

P

P

A

Q

N

N

T

T

V

M

K

K

L

I

G

G

I

I

M

M

D

D

E

E

E

E

R

R

R

R

T

T

S

T

V

V

N

N

L

L

K

K

A

A

C

C

I

I

A

K

E

A

A

A

E

A

A

D

R

R

V

V

A

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

M

I

H

H

T

T

A

S

M

M

Q

E

A

A

G

G

P

P

M

M

I

V

R

R

K

K

G

G

D

T

M

M

K

K

T

S

S

Q

A

P

W

W

I

I

A

L

A

A

Y

Y

E

E

K

D

N

H

N

N

V

V

L

D

V

A

G

G

L

L

S

A

C

A

G

G

L

F

R

S

G

G

K

R

A

A

Q

Q

I

V

G

G

K

K

G

G

M

M

W

W

A

T

M

M

P

T

D

E

L

L

M

M

A

A

A

D

M

M

L

V

E

E

Q

T

K

K

I

I

G

A

H

Q

P

P

K

R

A

A

G

G

A

A

N

S

T

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

L

D

V

V

S

A

D

A

V

V

Q

Q

K

Q

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G

L

L

E

A

K

-

I

-

D

-

A

-

N

-

A

G

E

K

R

R

G

R

N

A

L

T

L

I

N

E

G

Q

L

L

L

L

Q

T

I

I

P

P

V

L

T

A

A

K

T

E

P

L

N

A

W

W

S

A

D

P

A

D

E

E

K

I

Q

R

Q

E

E

E

L

V

D

D

N

N

N

N

A

C

Q

Q

G

S

I

I

L

L

G

G

Y

Y

V

V

V

V

R

R

W

W

I

V

D

D

Q

Q

G

G

V

V

G

G

C

C

S

S

K

K

V

V

P

P

D

D

I

I

H

H

N

D

I

V

A

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

M

L

A

A

N

N

W

W

L

L

H

R

H

H

G

G

V

V

V

I

T

T

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S

A

A

Q

D

V

V

K

R

E

A

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S

F

L

E

E

R

R

M

M

A

A

A

P

V

L

V

V

D

D

G

R

Q

Q

N

N

A

A

G

G

D

D

P

V

L

A

Y

Y

K

R

N

P

M

M

A

A

G

P

H

N

F

F

D

D

T

D

S

S

A

I

A

A

Y

F

K

L

A

A

A

A

C

Q

D

E

L

L

V

I

F

L

K

S

G

G

L

A

E

Q

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

I

L

L

H

H

A

R

W

R

R

R

L

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K

E

V

F

K

K

A

A

G

R

T

A

A

A

R339 (= R339) active site, Proton acceptor
D633 (= D637) active site, Proton donor

2gq3A Mycobacterium tuberculosis malate synthase in complex with magnesium, malate, and coenzyme a (see paper)
61% identity, 100% coverage: 2:730/730 of query aligns to 1:719/720 of 2gq3A

query
sites
2gq3A

T

T

E

D

R

R

T

V

T

S

R

V

H

G

S

N

L

L

Q

R

V

I

A

A

T

R

E

V

L

L

Y

Y

R

D

F

F

I

V

E

N

D

N

K

E

V

A

L

L

P

P

G

G

T

T

G

D

V

I

D

D

S

P

D

D

K

S

F

F

W

W

S

A

G

G

F

V

D

D

A

K

I

V

V

V

A

A

D

D

L

L

A

T

P

P

K

Q

N

N

I

Q

A

A

L

L

L

L

A

N

E

A

R

R

D

D

R

E

L

L

Q

Q

L

A

E

Q

M

I

D

D

A

K

W

W

H

H

K

R

A

R

N

R

P

P

G

-

P

-

I

-

A

I

D

D

M

M

P

D

A

A

Y

Y

R

R

A

Q

F

F

L

L

E

T

S

E

I

I

G

G

Y

Y

L

L

V

L

P

P

Q

E

P

P

E

D

T

D

V

F

A

T

V

I

T

T

T

T

A

S

N

G

V

V

D

D

A

A

E

E

L

I

A

T

V

T

Q

T

A

A

G

G

P

P

Q

Q

L

L

V
|
V

V
|
V

P

P

V

V

L

L

N

N

A

A

R
|
R

Y
x
F

A

A

L

L

N
|
N

A
|
A

A

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

T

T

D

D

A

V

I

I

P

P

E

E

T

T

D

D

G

G

A

A

E

E

K

K

G

G

K

P

G

T

Y

Y

N

N

P

K

V

V

R

R

G

G

A

D

K

K

V

V

I

I

A

A

F

Y

A

A

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R

N

K

L

F

L

L

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D

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D

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P

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L

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S

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S

G

G

S

S

H

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K

G

D

D

A

A

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T

G

G

Y

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I

V

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Q

G

D

G

G

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Q

L

L

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V

V

V

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A

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L

A

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D

G

K

M

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S

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G

L

L

Q

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N

P

P

A

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Q

L

F

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A

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G

Y

Y

R

T

G

G

D

A

A

A

A

E

A

S

P

P

S

T

S

S

V

V

L

L

L

L

V

I

H

N

N

H

G

G

L

L

H

H

I

I

D

E

I

I

I

L

I

I

D

D

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P

A

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T

S

T

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L

V

G

G

K

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S

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D

D

A

R

A

A

G

G

I

V

S

K

D

D

M

V

V

I

I

L

E

E

S

S

A

A

L

I

S

T

T

T

I

I

L

M

D
|
D

L

F

E
|
E

D

D

S

S

V

V

A

A

V

A

V

V

D

D

A

A

E

A

D

D

K

K

V

V

L

L

A

G

Y

Y

G

R

N

N

W

W

L

L

G

G

I

L

L

N

Q

K

G

G

T

D

L

L

T

A

E

A

E

A

V

V

S

D

K
|
K

G

D

G

G

T

T

T

A

F

F

T

L

R
|
R

G

V

L

L

N

N

P

R

D

D

R

R

V

N

Y

Y

T

T

A

A

A

P

D

G

G

G

G

G

E

Q

V

F

T

T

L

L

H

P

G

G

R

R

S

S

L

L

M

M

F

F

V

V

R
|
R

N

N

V

V

G

G

H

H

L

L

M

M

T

T

N

N

P

D

A

A

I

I

L

V

Y

D

A

T

G

D

G

G

K

S

E

E

I

V

P

F

E

E

G

G

I

I

M

M

D

D

A

A

V

L

V

F

T

T

T

G

T

L

I

I

A

A

I

I

H
|
H

D

G

F

L

K
|
K

R

A

Q

S

G

D

Q

V

P
x
N

G
|
G

-

P

I
x
L

K

I

N

N

S

S

R

R

T

T

G

G

S

S

V

I

Y

Y

I

I

V

V

K

K

P

P

K

K

M

M

H

H

G

G

P

P

A

A

E

E

V

V

A

A

F

F

A

T

A

C

E

E

L

L

F

F

G

S

R

R

V

V

E

E

A

D

L

V

L

L

G

G

L

L

P

P

A

Q

N

N

T

T

V

M

K

K

L

I

G

G

I

I

M

M

D

D

E
|
E

E

E

R

R

R

R

T

T

S

T

V

V

N

N

L

L

K

K

A

A

C

C

I

I

A

K

E

A

A

A

E

A

A

D

R

R

V

V

A

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

M

I

H

H

T

T

A

S

M

M

Q

E

A

A

G

G

P

P

M

M

I

V

R

R

K

K

G

G

D

T

M

M

K

K

T

S

S

Q

A

P

W

W

I

I

A

L

A

A

Y

Y

E

E

K

D

N

H

N

N

V

V

L

D

V

A

G

G

L

L

S

A

C

A

G

G

L

F

R

S

G

G

K

R

A

A

Q

Q

I

V

G

G

K

K

G

G

M

M

W

W

A

T

M

M

P

T

D

E

L

L

M

M

A

A

A

D

M

M

L

V

E

E

Q

T

K

K

I

I

G

A

H

Q

P

P

K

R

A

A

G

G

A

A

N

S

T

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

Q

Q

V

V

L

D

V

V

S

A

D

A

V

V

Q

Q

K

Q

E

G

L

L

E

A

K

-

I

-

D

-

A

-

N

-

A

G

E

K

R

R

G

R

N

A

L

T

L

I

N

E

G

Q

L

L

L

L

Q

T

I

I

P

P

V

L

T

A

A

-

T

-

P

-

N

K

W

W

S

A

D

P

A

D

E

E

K

I

Q

R

Q

E

E

E

L

V

D

D

N

N

N

N

A

C

Q

Q

G

S

I

I

L

L

G

G

Y

Y

V

V

V

V

R

R

W

W

I

V

D

D

Q

Q

G

G

V

V

G

G

C
|
C

S

S

K

K

V

V

P

P

D

D

I

I

H

H

N

D

I

V

A

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

M

L

A

A

N

N

W

W

L

L

H

R

H

H

G

G

V

V

V

I

T

T

E

S

A

A

Q

D

V

V

K

R

E

A

T

S

F

L

E

E

R

R

M

M

A

A

A

P

V

L

V

V

D

D

G

R

Q

Q

N

N

A

A

G

G

D

D

P

V

L

A

Y

Y

K

R

N

P

M

M

A

A

G

P

H

N

F

F

D

D

T

D

S

S

A

I

A

A

Y

F

K

L

A

A

A

A

C

Q

D

E

L

L

V

I

F

L

K

S

G

G

L

A

E

Q

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

I

L

L

H

H

A

R

W

R

R

R

L

R

K

E

V

F

K

K

A

A

G

R

T

A

A

A

active site: D267 (= D271), E269 (= E273), R335 (= R339), E430 (= E433), D458 (= D461), D626 (= D637)
binding coenzyme a: V114 (= V118), V115 (= V119), R121 (= R125), F122 (≠ Y126), N125 (= N129), A126 (= A130), K301 (= K305), R308 (= R312), P539 (= P542), P541 (= P544), C612 (= C623), M624 (= M635), D626 (= D637)
binding magnesium ion: H370 (= H374), K373 (= K377), N378 (≠ P382), G379 (= G383), L381 (≠ I384), E430 (= E433), D458 (= D461)

6axeA Crystal structure of a malate synthase g from mycobacterium marinum bound to acetyl coa
61% identity, 100% coverage: 1:727/730 of query aligns to 2:726/729 of 6axeA

query
sites
6axeA

M

M

T

T

E

D

R

R

T

V

T

S

R

A

H

G

S

N

L

L

Q

R

V

V

A

A

T

R

E

V

L

L

Y

Y

R

D

F

F

I

V

E

N

D

N

K

E

V

A

L

L

P

P

G

G

T

T

G

D

V

I

D

D

S

Q

D

D

K

S

F

F

W

W

S

A

G

G

F

V

D

D

A

K

I

V

V

V

A

T

D

D

L

L

A

T

P

P

K

Q

N

N

I

Q

A

D

L

L

L

L

A

K

E

T

R

R

D

D

R

D

L

L

Q

Q

L

A

E

Q

M

I

D

D

A

K

W

W

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active site: D272 (= D271), E274 (= E273), R338 (= R339), E437 (= E433), D465 (= D461), D636 (= D637)
binding acetyl coenzyme *a: V119 (= V118), V120 (= V119), R126 (= R125), F127 (≠ Y126), N130 (= N129), A131 (= A130), R311 (= R312), R338 (= R339), M518 (= M514), W544 (= W540), P546 (= P542), P548 (= P544), C622 (= C623), K624 (= K625), M634 (= M635), D636 (= D637)
binding magnesium ion: E437 (= E433), D465 (= D461)

5c9wA Crystal structure of mycobacterium tuberculosis malate synthase in complex with (z)-n-(2-bromophenyl)-2-(hydroxyimino)acetamide (see paper)
61% identity, 100% coverage: 2:730/730 of query aligns to 1:712/713 of 5c9wA

query
sites
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I

I

S

S

S

S

Q

Q

H

L

M

L

A

A

N

N

W

W

L

L

H

R

H

H

G

G

V

V

V

I

T

T

E

S

A

A

Q

D

V

V

K

R

E

A

T

S

F

L

E

E

R

R

M

M

A

A

A

P

V

L

V

V

D

D

G

R

Q

Q

N

N

A

A

G

G

D

D

P

V

L

A

Y

Y

K

R

N

P

M

M

A

A

G

P

H

N

F

F

D

D

T

D

S

S

A

I

A

A

Y

F

K

L

A

A

A

A

C

Q

D

E

L

L

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I

F

L

K

S

G

G

L

A

E

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Q

Q

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P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

I

L

L

H

H

A

R

W

R

R

R

L

R

K

E

V

F

K

K

A

A

G

R

T

A

A

A

active site: D269 (= D271), E271 (= E273), R327 (= R339), E420 (= E433), D448 (= D461), D619 (= D637)
binding (2E)-N-(2-bromophenyl)-2-(hydroxyimino)acetamide: V116 (= V118), R327 (= R339), M501 (= M514), W527 (= W540), M617 (= M635), D619 (= D637)
binding magnesium ion: E420 (= E433), D448 (= D461), V464 (≠ I477), R465 (= R478), T468 (≠ D481)

6dkoA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2,6-f-phenyldiketoacid (see paper)
61% identity, 100% coverage: 2:730/730 of query aligns to 1:715/716 of 6dkoA

query
sites
6dkoA

T

T

E

D

R

R

T

V

T

S

R

V

H

G

S

N

L

L

Q

R

V

I

A

A

T

R

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V

L

L

Y

Y

R

D

F

F

I

V

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N

D

N

K

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V

A

L

L

P

P

G

G

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T

G

D

V

I

D

D

S

P

D

D

K

S

F

F

W

W

S

A

G

G

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D

D

A

K

I

V

V

V

A

A

D

D

L

L

A

T

P

P

K

Q

N

N

I

Q

A

A

L

L

L

L

A

N

E

A

R

R

D

D

R

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L

L

Q

Q

L

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M

I

D

D

A

K

W

W

H

H

K

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A

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N

R

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V

G

I

P

E

I

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A

I

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D

M

M

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A

Y

Y

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F

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L

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G

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N

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W

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G

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L

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L

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N

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|
D

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|
E

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D

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D

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K

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|
R

N

N

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|
E

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|
G

F

F

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|
L

D
|
D

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G

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D

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|
M

W

W

A

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L

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|
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L

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A

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D

N

N

N

N

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C

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Q

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S

I

I

L

L

G

G

Y

Y

V

V

V

V

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R

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W

I

V

D

D

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Q

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G

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V

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A

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K

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V

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P

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D

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I

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H

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I

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A

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

M

L

A

A

N

N

W

W

L

L

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R

H

H

G

G

V

V

V

I

T

T

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S

A

A

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V

V

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A

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L

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M

M

A

A

A

P

V

L

V

V

D

D

G

R

Q

Q

N

N

A

A

G

G

D

D

P

V

L

A

Y

Y

K

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M

M

A

A

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F

D

D

T

D

S

S

A

I

A

A

Y

F

K

L

A

A

A

A

C

Q

D

E

L

L

V

I

F

L

K

S

G

G

L

A

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Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

I

L

L

H

H

A

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W

R

R

R

L

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K

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V

F

K

K

A

A

G

R

T

A

A

A

active site: D270 (= D271), E272 (= E273), R332 (= R339), E424 (= E433), D452 (= D461), D622 (= D637)
binding 4-(2,6-difluorophenyl)-2,4-dioxobutanoic acid: R332 (= R339), G449 (= G458), L451 (= L460), D452 (= D461), M505 (= M514), W531 (= W540), M620 (= M635), D622 (= D637)
binding magnesium ion: E424 (= E433), D452 (= D461)

5c9rA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 3-((4-chlorophenyl)thio)propanoic acid (see paper)
61% identity, 100% coverage: 2:730/730 of query aligns to 1:716/717 of 5c9rA

query
sites
5c9rA

T

T

E

D

R

R

T

V

T

S

R

V

H

G

S

N

L

L

Q

R

V

I

A

A

T

R

E

V

L

L

Y

Y

R

D

F

F

I

V

E

N

D

N

K

E

V

A

L

L

P

P

G

G

T

T

G

D

V

I

D

D

S

P

D

D

K

S

F

F

W

W

S

A

G

G

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D

D

A

K

I

V

V

V

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A

D

D

L

L

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P

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N

I

Q

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L

L

L

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D

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G

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|
V

V

V

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V

V

L

L

N

N

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A

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L

L

N

N

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A

A

A

N

N

A

A

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R

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W

G

G

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L

L

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L

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|
D

L

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|
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D

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A

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D

A

A

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W

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|
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|
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A

A

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A

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V

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F

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N

T

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G

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F

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L

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|
D

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R

T

T

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G

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D

E

E

M

I

H

H

T

T

A

S

M

M

Q

E

A

A

G

G

P

P

M

M

I

V

R

R

K

K

G

G

D

T

M

M

K

K

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S

S

Q

A

P

W

W

I

I

A

L

A

A

Y

Y

E

E

K

D

N

H

N

N

V

V

L

D

V

A

G

G

L

L

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A

C

A

G

G

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F

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S

G

G

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R

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A

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Q

I

V

G

G

K

K

G

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|
M

W

W

A

T

M

M

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T

D

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L

L

M

M

A

A

A

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M

M

L

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K

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I

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I

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W

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A

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D

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N

N

N

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C

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Q

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S

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I

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L

G

G

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Y

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V

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D

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Q

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G

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K

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V

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|
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|
D

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R

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A

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T

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L

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R

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I

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S

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Q

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L

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L

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N

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W

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L

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G

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V

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L

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M

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L

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D

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Q

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N

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G

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D

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M

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L

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H

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W

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A

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R

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A

A

A

active site: D270 (= D271), E272 (= E273), R331 (= R339), E424 (= E433), D452 (= D461), D623 (= D637)
binding 3-[(4-chlorophenyl)sulfanyl]propanoic acid: V117 (= V118), E424 (= E433), D452 (= D461), M505 (= M514), W531 (= W540), M621 (= M635), D623 (= D637)
binding magnesium ion: E424 (= E433), D452 (= D461)

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)
61% identity, 100% coverage: 2:730/730 of query aligns to 1:715/716 of 5drcA

query
sites
5drcA

T

T

E

D

R

R

T

V

T

S

R

V

H

G

S

N

L

L

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D

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V

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L

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N

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L

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D

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W

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D

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M

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L

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|
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|
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|
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|
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|
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|
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|
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|
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D

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active site: D270 (= D271), E272 (= E273), R330 (= R339), E423 (= E433), D451 (= D461), D622 (= D637)
binding (2Z)-2-hydroxy-4-(1H-indol-3-yl)-4-oxobut-2-enoic acid: R330 (= R339), E423 (= E433), G448 (= G458), L450 (= L460), D451 (= D461), M504 (= M514), W530 (= W540), M620 (= M635), D622 (= D637)
binding magnesium ion: E423 (= E433), D451 (= D461), R468 (= R478), T471 (≠ D481)

5e9xA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2-chloro-6h-thieno[2,3-b]pyrrole-5-carboxylic acid (see paper)
61% identity, 100% coverage: 2:730/730 of query aligns to 1:714/715 of 5e9xA

query
sites
5e9xA

T

T

E

D

R

R

T

V

T

S

R

V

H

G

S

N

L

L

Q

R

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A

A

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L

L

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Y

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L

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D

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N

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|
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|
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|
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|
S

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D

D

K

K

V

V

L

L

A

G

Y

Y

G

R

N

N

W

W

L

L

G

G

I

L

L

N

Q

K

G

G

T

D

L

L

T

A

E

A

E

A

V

V

S

-

K

-

G

-

G

-

T

-

T

-

F

-

T

-

R

R

G

V

L

L

N

N

P

R

D

D

R

R

V

N

Y

Y

T

T

A

A

A

P

D

G

G

G

G

G

E

Q

V

F

T

T

L

L

H

P

G

G

R

R

S

S

L

L

M

M

F

F

V

V

R
|
R

N

N

V

V

G

G

H

H

L

L

M

M

T

T

N

N

P

D

A

A

I

I

L

V

Y

D

A

T

G

D

G

G

K

S

E

E

I

V

P

F

E

E

G

G

I

I

M

M

D

D

A

A

V

L

V

F

T

T

T

G

T

L

I

I

A

A

I

I

H

H

D

G

F

L

K

K

R

A

Q

S

G

D

Q

V

P

N

G

G

-

P

I

L

K

I

N

N

S

S

R

R

T

T

G

G

S

S

V

I

Y

Y

I

I

V

V

K

K

P

P

K

K

M

M

H

H

G

G

P

P

A

A

E

E

V

V

A

A

F

F

A

T

A

C

E

E

L

L

F

F

G

S

R

R

V

V

E

E

A

D

L

V

L

L

G

G

L

L

P

P

A

Q

N

N

T

T

V

M

K

K

L

I

G

G

I

I

M

M

D

D

E
|
E

E

E

R

R

R

R

T

T

S

T

V

V

N

N

L

L

K

K

A

A

C

C

I

I

A

K

E

A

A

A

E

A

A

D

R

R

V

V

A

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

M

I

H

H

T

T

A

S

M

M

Q

E

A

A

G

G

P

P

M

M

I

V

R

R

K

K

G

G

D

T

M

M

K

K

T

S

S

Q

A

P

W

W

I

I

A

L

A

A

Y

Y

E

E

K

D

N

H

N

N

V

V

L

D

V

A

G

G

L

L

S

A

C

A

G

G

L

F

R

S

G

G

K

R

A

A

Q

Q

I

V

G

G

K

K

G

G

M
|
M

W

W

A

T

M

M

P

T

D

E

L

L

M

M

A

A

A

D

M

M

L

V

E

E

Q

T

K

K

I

I

G

A

H

Q

P

P

K

R

A

A

G

G

A

A

N

S

T

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

Q

Q

V

V

L

D

V

V

S

A

D

A

V

V

Q

Q

K

Q

E

G

L

L

E

A

K

-

I

-

D

-

A

-

N

-

A

G

E

K

R

R

G

R

N

A

L

T

L

I

N

E

G

Q

L

L

L

L

Q

T

I

I

P

P

V

L

T

A

A

K

T

E

P

L

N

A

W

W

S

A

D

P

A

D

E

E

K

I

Q

R

Q

E

E

E

L

V

D

D

N

N

N

N

A

C

Q

Q

G

S

I

I

L

L

G

G

Y

Y

V

V

V

V

R

R

W

W

I

V

D

D

Q

Q

G

G

V

V

G

G

C

A

S

S

K

K

V

V

P

P

D

D

I

I

H

H

N

D

I

V

A

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

M

L

A

A

N

N

W

W

L

L

H

R

H

H

G

G

V

V

V

I

T

T

E

S

A

A

Q

D

V

V

K

R

E

A

T

S

F

L

E

E

R

R

M

M

A

A

A

P

V

L

V

V

D

D

G

R

Q

Q

N

N

A

A

G

G

D

D

P

V

L

A

Y

Y

K

R

N

P

M

M

A

A

G

P

H

N

F

F

D

D

T

D

S

S

A

I

A

A

Y

F

K

L

A

A

A

A

C

Q

D

E

L

L

V

I

F

L

K

S

G

G

L

A

E

Q

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

I

L

L

H

H

A

R

W

R

R

R

L

R

K

E

V

F

K

K

A

A

G

R

T

A

A

A

active site: D267 (= D271), E269 (= E273), R327 (= R339), E422 (= E433), D450 (= D461), D621 (= D637)
binding 2-chloranyl-6~{H}-thieno[2,3-b]pyrrole-5-carboxylic acid: V114 (= V118), S271 (= S275), M503 (= M514), M619 (= M635), E620 (= E636), D621 (= D637)
binding magnesium ion: E422 (= E433), D450 (= D461)

6dnpA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2-f-3-methyl-6-f-phenyldiketoacid (see paper)
61% identity, 100% coverage: 2:730/730 of query aligns to 1:711/712 of 6dnpA

query
sites
6dnpA

T

T

E

D

R

R

T

V

T

S

R

V

H

G

S

N

L

L

Q

R

V

I

A

A

T

R

E

V

L

L

Y

Y

R

D

F

F

I

V

E

N

D

N

K

E

V

A

L

L

P

P

G

G

T

T

G

D

V

I

D

D

S

P

D

D

K

S

F

F

W

W

S

A

G

G

F

V

D

D

A

K

I

V

V

V

A

A

D

D

L

L

A

T

P

P

K

Q

N

N

I

Q

A

A

L

L

L

L

A

N

E

A

R

R

D

D

R

E

L

L

Q

Q

L

A

E

Q

M

I

D

D

A

K

W

W

H

H

K

R

A

R

N

R

P

V

G

I

P

E

I

P

A

I

D

D

M

M

P

D

A

A

Y

Y

R

R

A

Q

F

F

L

L

E

T

S

E

I

I

G

G

Y

Y

L

L

V

L

P

P

Q

E

P

P

E

D

T

D

V

F

A

T

V

I

T

T

T

T

A

S

N

G

V

V

D

D

A

A

E

E

L

I

A

T

V

T

Q

T

A

A

G

G

P

P

Q

Q

L

L

V

V

V

V

P

P

V

V

L

L

N

N

A

A

R

R

Y

F

A

A

L

L

N

N

A

A

A

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

T

T

D

D

A

V

I

I

P

P

E

E

T

T

D

D

G

G

A

A

E

E

K

K

G

G

K

P

G

T

Y

Y

N

N

P

K

V

V

R

R

G

G

A

D

K

K

V

V

I

I

A

A

F

Y

A

A

R

R

N

K

L

F

L

L

D

D

Q

D

A

S

A

V

P

P

L

L

S

S

T

S

G

G

S

S

H

F

K

G

D

D

A

A

T

T

G

G

Y

F

S

T

I

V

E

Q

G

D

G

G

Q

Q

L

L

V

V

V

V

T

A

Q

L

A

P

S

D

G

K

M

S

S

T

G

G

L

L

Q

A

D

N

P

P

A

G

Q

Q

L

F

V

A

G

G

Y

Y

R

T

G

G

D

A

A

A

A

E

A

S

P

P

S

T

S

S

V

V

L

L

L

L

V

I

H

N

N

H

G

G

L

L

H

H

I

I

D

E

I

I

I

L

I

I

D

D

R

P

A

E

T

S

T

Q

L

V

G

G

K

T

S

T

D

D

A

R

A

A

G

G

I

V

S

K

D

D

M

V

V

I

I

L

E

E

S

S

A

A

L

I

S

T

T

T

I

I

L

M

D
|
D

L

F

E
|
E

D

D

S

S

V

V

A

A

V

A

V

V

D

D

A

A

E

A

D

D

K

K

V

V

L

L

A

G

Y

Y

G

R

N

N

W

W

L

L

G

G

I

L

L

N

Q

K

G

G

T

D

L

L

T

A

E

A

E

R

V

V

S

-

K

-

G

-

G

-

T

-

T

-

F

-

T

-

R

-

G

-

L

L

N

N

P

R

D

D

R

R

V

N

Y

Y

T

T

A

A

A

P

D

G

G

G

G

G

E

Q

V

F

T

T

L

L

H

P

G

G

R

R

S

S

L

L

M

M

F

F

V

V

R
|
R

N

N

V

V

G

G

H

H

L

L

M

M

T

T

N

N

P

D

A

A

I

I

L

V

Y

D

A

T

G

D

G

G

K

S

E

E

I

V

P

F

E

E

G

G

I

I

M

M

D

D

A

A

V

L

V

F

T

T

T

G

T

L

I

I

A

A

I

I

H

H

D

G

F

L

K

K

R

-

Q

-

G

A

Q

S

P

P

G

L

I

I

K

-

N

N

S

S

R

R

T

T

G

G

S

S

V

I

Y

Y

I

I

V

V

K

K

P

P

K

K

M

M

H

H

G

G

P

P

A

A

E

E

V

V

A

A

F

F

A

T

A

C

E

E

L

L

F

F

G

S

R

R

V

V

E

E

A

D

L

V

L

L

G

G

L

L

P

P

A

Q

N

N

T

T

V

M

K

K

L

I

G

G

I

I

M

M

D

D

E
|
E

E

E

R

R

R

R

T

T

S

T

V

V

N

N

L

L

K

K

A

A

C

C

I

I

A

K

E

A

A

A

E

A

A

D

R

R

V

V

A

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

M

I

H

H

T

T

A

S

M

M

Q

E

A

A

G

G

P

P

M

M

I

V

R

R

K

K

G

G

D

T

M

M

K

K

T

S

S

Q

A

P

W

W

I

I

A

L

A

A

Y

Y

E

E

K

D

N

H

N

N

V

V

L

D

V

A

G

G

L

L

S

A

C

A

G

G

L

F

R

S

G

G

K

R

A

A

Q

Q

I

V

G

G

K

K

G

G

M
|
M

W

W

A

T

M

M

P

T

D

E

L

L

M

M

A

A

A

D

M

M

L

V

E

E

Q

T

K

K

I

I

G

A

H

Q

P

P

K

R

A

A

G

G

A

A

N

S

T

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

Q

Q

V

V

L

D

V

V

S

A

D

A

V

V

Q

Q

K

Q

E

G

L

L

E

A

K

-

I

-

D

-

A

-

N

-

A

G

E

K

R

R

G

R

N

A

L

T

L

I

N

E

G

Q

L

L

L

L

Q

T

I

I

P

P

V

L

T

A

A

K

T

E

P

L

N

A

W

W

S

A

D

P

A

D

E

E

K

I

Q

R

Q

E

E

E

L

V

D

D

N

N

N

N

A

C

Q

Q

G

S

I

I

L

L

G

G

Y

Y

V

V

V

V

R

R

W

W

I

V

D

D

Q

Q

G

G

V

V

G

G

C

C

S

S

K

K

V

V

P

P

D

D

I

I

H

H

N

D

I

V

A

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

M

L

A

A

N

N

W

W

L

L

H

R

H

H

G

G

V

V

V

I

T

T

E

S

A

A

Q

D

V

V

K

R

E

A

T

S

F

L

E

E

R

R

M

M

A

A

A

P

V

L

V

V

D

D

G

R

Q

Q

N

N

A

A

G

G

D

D

P

V

L

A

Y

Y

K

R

N

P

M

M

A

A

G

P

H

N

F

F

D

D

T

D

S

S

A

I

A

A

Y

F

K

L

A

A

A

A

C

Q

D

E

L

L

V

I

F

L

K

S

G

G

L

A

E

Q

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

I

L

L

H

H

A

R

W

R

R

R

L

R

K

E

V

F

K

K

A

A

G

R

T

A

A

A

active site: D270 (= D271), E272 (= E273), R328 (= R339), E419 (= E433), D447 (= D461), D618 (= D637)
binding (2Z)-4-(2,6-difluoro-3-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid: R328 (= R339), E419 (= E433), G444 (= G458), L446 (= L460), D447 (= D461), M500 (= M514), W526 (= W540), M616 (= M635), D618 (= D637)
binding magnesium ion: E419 (= E433), D447 (= D461)

5t8gA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2-oxo-4-((thiophene-2-carbonyl)oxy)butanoic acid (see paper)
60% identity, 100% coverage: 2:730/730 of query aligns to 1:713/714 of 5t8gA

query
sites
5t8gA

T

T

E

D

R

R

T

V

T

S

R

V

H

G

S

N

L

L

Q

R

V

I

A

A

T

R

E

V

L

L

Y

Y

R

D

F

F

I

V

E

N

D

N

K

E

V

A

L

L

P

P

G

G

T

T

G

D

V

I

D

D

S

P

D

D

K

S

F

F

W

W

S

A

G

G

F

V

D

D

A

K

I

V

V

V

A

A

D

D

L

L

A

T

P

P

K

Q

N

N

I

Q

A

A

L

L

L

L

A

N

E

A

R

R

D

D

R

E

L

L

Q

Q

L

A

E

Q

M

I

D

D

A

K

W

W

H

H

K

R

A

R

N

R

P

V

G

I

P

E

I

P

A

I

D

D

M

M

P

D

A

A

Y

Y

R

R

A

Q

F

F

L

L

E

T

S

E

I

I

G

G

Y

Y

L

L

V

L

P

P

Q

E

P

P

E

D

T

D

V

F

A

T

V

I

T

T

T

T

A

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active site: D270 (= D271), E272 (= E273), R328 (= R339), E421 (= E433), D449 (= D461), D620 (= D637)
binding (3E)-2-oxo-4-[(thiophen-2-ylcarbonyl)oxy]but-3-enoic acid: V117 (= V118), R328 (= R339), E421 (= E433), G446 (= G458), L448 (= L460), D449 (= D461), M502 (= M514), W528 (= W540), E619 (= E636), D620 (= D637)
binding magnesium ion: E421 (= E433), D449 (= D461), R466 (= R478), T469 (≠ D481)

5dx7A Crystal structure of mycobacterium tuberculosis malate synthase in complex with 5-(5-chlorothiophen-2-yl)isoxazole-3-carboxylic acid (see paper)
60% identity, 100% coverage: 2:730/730 of query aligns to 1:713/714 of 5dx7A

query
sites
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P

M

M

A

A

G

P

H

N

F

F

D

D

T

D

S

S

A

I

A

A

Y

F

K

L

A

A

A

A

C

Q

D

E

L

L

V

I

F

L

K

S

G

G

L

A

E

Q

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

I

L

L

H

H

A

R

W

R

R

R

L

R

K

E

V

F

K

K

A

A

G

R

T

A

A

A

active site: D270 (= D271), E272 (= E273), R328 (= R339), E421 (= E433), D449 (= D461), D620 (= D637)
binding 5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carboxylic acid: V117 (= V118), M502 (= M514), M618 (= M635), D620 (= D637)
binding magnesium ion: E421 (= E433), D449 (= D461)

5c9uA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2-(2-(2,4-dichlorophenyl)hydrazinyl)-2-oxoacetic acid (see paper)
60% identity, 100% coverage: 2:730/730 of query aligns to 1:713/714 of 5c9uA

query
sites
5c9uA

T

T

E

D

R

R

T

V

T

S

R

V

H

G

S

N

L

L

Q

R

V

I

A

A

T

R

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V

L

L

Y

Y

R

D

F

F

I

V

E

N

D

N

K

E

V

A

L

L

P

P

G

G

T

T

G

D

V

I

D

D

S

P

D

D

K

S

F

F

W

W

S

A

G

G

F

V

D

D

A

K

I

V

V

V

A

A

D

D

L

L

A

T

P

P

K

Q

N

N

I

Q

A

A

L

L

L

L

A

N

E

A

R

R

D

D

R

E

L

L

Q

Q

L

A

E

Q

M

I

D

D

A

K

W

W

H

H

K

R

A

R

N

R

P

V

G

I

P

E

I

P

A

I

D

D

M

M

P

D

A

A

Y

Y

R

R

A

Q

F

F

L

L

E

T

S

E

I

I

G

G

Y

Y

L

L

V

L

P

P

Q

E

P

P

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T

D

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F

A

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V

I

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N

G

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V

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D

A

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L

I

A

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T

A

A

G

G

P

P

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Q

L

L

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V

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P

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V

L

L

N

N

A

A

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R

Y

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A

A

L

L

N

N

A

A

A

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N

N

A

A

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R

W

W

G

G

S

S

L

L

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Y

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D

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L

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Y

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G

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D

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I

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P

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D

D

G

G

A

A

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K

K

G

G

K

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Y

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N

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V

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G

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K

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V

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I

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L

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V

L

L

L

L

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N

N

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G

G

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L

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H

I

I

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I

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V

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I

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S

A

A

L

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S

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T

T

I

I

L

M

D
|
D

L

F

E
|
E

D

D

S

S

V

V

A

A

V

A

V

V

D

D

A

A

E

A

D

D

K

K

V

V

L

L

A

G

Y

Y

G

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N

N

W

W

L

L

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G

I

L

L

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Q

K

G

G

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D

L

L

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A

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A

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V

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-

K

-

G

-

G

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F

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-

G

-

L

L

N

N

P

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D

D

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Y

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A

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G

G

G

G

G

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L

L

H

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G

G

R

R

S

S

L

L

M

M

F

F

V

V

R
|
R

N

N

V

V

G

G

H

H

L

L

M

M

T

T

N

N

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D

A

A

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I

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K

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N

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Y

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K

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M

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L

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L

L

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G

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L

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P

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N

N

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M

K

K

L

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G

G

I

I

M

M

D

D

E
|
E

E

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R

R

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T

T

S

T

V

V

N

N

L

L

K

K

A

A

C

C

I

I

A

K

E

A

A

A

E

A

A

D

R

R

V

V

A

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

M

I

H

H

T

T

A

S

M

M

Q

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A

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M

M

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K

K

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G

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M

M

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K

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A

P

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W

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I

A

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A

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Y

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N

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G

G

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Q

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|
M

W

W

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M

M

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L

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M

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M

M

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|
W

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P

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T

A

A

A

A

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L

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I

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A

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D

N

N

N

N

A

C

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Q

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S

I

I

L

L

G

G

Y

Y

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V

V

V

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R

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W

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D

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Q

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G

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V

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K

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I

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A

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

M

L

A

A

N

N

W

W

L

L

H

R

H

H

G

G

V

V

V

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T

T

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S

A

A

Q

D

V

V

K

R

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A

T

S

F

L

E

E

R

R

M

M

A

A

A

P

V

L

V

V

D

D

G

R

Q

Q

N

N

A

A

G

G

D

D

P

V

L

A

Y

Y

K

R

N

P

M

M

A

A

G

P

H

N

F

F

D

D

T

D

S

S

A

I

A

A

Y

F

K

L

A

A

A

A

C

Q

D

E

L

L

V

I

F

L

K

S

G

G

L

A

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Q

Q

Q

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P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

I

L

L

H

H

A

R

W

R

R

R

L

R

K

E

V

F

K

K

A

A

G

R

T

A

A

A

active site: D270 (= D271), E272 (= E273), R328 (= R339), E421 (= E433), D449 (= D461), D620 (= D637)
binding [2-(2,4-dichlorophenyl)hydrazinyl](oxo)acetic acid: E421 (= E433), G446 (= G458), L448 (= L460), D449 (= D461), M502 (= M514), W528 (= W540), M618 (= M635), E619 (= E636), D620 (= D637)
binding magnesium ion: E421 (= E433), D449 (= D461)

5cczA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 3-(4-fluorophenyl)-4-methyl-1h-pyrazol-5-amine (see paper)
60% identity, 100% coverage: 2:730/730 of query aligns to 1:712/713 of 5cczA

query
sites
5cczA

T

T

E

D

R

R

T

V

T

S

R

V

H

G

S

N

L

L

Q

R

V

I

A

A

T

R

E

V

L

L

Y

Y

R

D

F

F

I

V

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N

D

N

K

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V

A

L

L

P

P

G

G

T

T

G

D

V

I

D

D

S

P

D

D

K

S

F

F

W

W

S

A

G

G

F

V

D

D

A

K

I

V

V

V

A

A

D

D

L

L

A

T

P

P

K

Q

N

N

I

Q

A

A

L

L

L

L

A

N

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A

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R

D

D

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L

L

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Q

L

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Q

M

I

D

D

A

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W

W

H

H

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A

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N

R

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P

G

-

P

-

I

-

A

I

D

D

M

M

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D

A

A

Y

Y

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R

A

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F

L

L

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S

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Y

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L

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L

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V

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D

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I

A

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A

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G

P

P

Q

Q

L

L

V
|
V

V

V

P

P

V

V

L

L

N

N

A

A

R

R

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A

A

L

L

N

N

A

A

A

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

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G

T

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D

D

A

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I

I

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P

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D

G

G

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K

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N

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N

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D
|
D

L

F

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|
E

D

D

S
|
S

V

V

A

A

V

A

V

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D

A

A

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D

K

K

V

V

L

L

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N

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W

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|
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N

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|
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F

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N

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|
D

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R

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Q

I

V

G

G

K

K

G

G

M
|
M

W

W

A

T

M

M

P

T

D

E

L

L

M

M

A

A

A

D

M

M

L

V

E

E

Q

T

K

K

I

I

G

A

H

Q

P

P

K

R

A

A

G

G

A

A

N

S

T

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

Q

Q

V

V

L

D

V

V

S

A

D

A

V

V

Q

Q

K

Q

E

G

L

L

E

A

K

-

I

-

D

-

A

-

N

-

A

G

E

K

R

R

G

R

N

A

L

T

L

I

N

E

G

Q

L

L

L

L

Q

T

I

I

P

P

V

L

T

A

A

K

T

E

P

L

N

A

W

W

S

A

D

P

A

D

E

E

K

I

Q

R

Q

E

E

E

L

V

D

D

N

N

N

N

A

C

Q

Q

G

S

I

I

L

L

G

G

Y

Y

V

V

V

V

R

R

W

W

I

V

D

D

Q

Q

G

G

V

V

G

G

C

A

S

S

K

K

V

V

P

P

D

D

I

I

H

H

N

D

I

V

A

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

M

L

A

A

N

N

W

W

L

L

H

R

H

H

G

G

V

V

V

I

T

T

E

S

A

A

Q

D

V

V

K

R

E

A

T

S

F

L

E

E

R

R

M

M

A

A

A

P

V

L

V

V

D

D

G

R

Q

Q

N

N

A

A

G

G

D

D

P

V

L

A

Y

Y

K

R

N

P

M

M

A

A

G

P

H

N

F

F

D

D

T

D

S

S

A

I

A

A

Y

F

K

L

A

A

A

A

C

Q

D

E

L

L

V

I

F

L

K

S

G

G

L

A

E

Q

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

I

L

L

H

H

A

R

W

R

R

R

L

R

K

E

V

F

K

K

A

A

G

R

T

A

A

A

active site: D267 (= D271), E269 (= E273), R325 (= R339), E420 (= E433), D448 (= D461), D619 (= D637)
binding 3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-amine: V114 (= V118), S271 (= S275), M501 (= M514), W527 (= W540), P529 (= P542), M617 (= M635), E618 (= E636), D619 (= D637)
binding magnesium ion: E420 (= E433), D448 (= D461)

5cc3A Crystal structure of mycobacterium tuberculosis malate synthase in complex with 6-bromo-1h-indole-2-carboxylic acid
60% identity, 100% coverage: 2:730/730 of query aligns to 1:714/715 of 5cc3A

query
sites
5cc3A

T

T

E

D

R

R

T

V

T

S

R

V

H

G

S

N

L

L

Q

R

V

I

A

A

T

R

E

V

L

L

Y

Y

R

D

F

F

I

V

E

N

D

N

K

E

V

A

L

L

P

P

G

G

T

T

G

D

V

I

D

D

S

P

D

D

K

S

F

F

W

W

S

A

G

G

F

V

D

D

A

K

I

V

V

V

A

A

D

D

L

L

A

T

P

P

K

Q

N

N

I

Q

A

A

L

L

L

L

A

N

E

A

R

R

D

D

R

E

L

L

Q

Q

L

A

E

Q

M

I

D

D

A

K

W

W

H

H

K

R

A

R

N

R

P

V

G

I

P

E

I

P

A

I

D

D

M

M

P

D

A

A

Y

Y

R

R

A

Q

F

F

L

L

E

T

S

E

I

I

G

G

Y

Y

L

L

V

L

P

P

Q

E

P

P

E

D

T

D

V

F

A

T

V

I

T

T

T

T

A

S

N

G

V

V

D

D

A

A

E

E

L

I

A

T

V

T

Q

T

A

A

G

G

P

P

Q

Q

L

L

V
|
V

V

V

P

P

V

V

L

L

N

N

A

A

R

R

Y

F

A

A

L

L

N

N

A

A

A

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

T

T

D

D

A

V

I

I

P

P

E

E

T

T

D

D

G

G

A

A

E

E

K

K

G

G

K

P

G

T

Y

Y

N

N

P

K

V

V

R

R

G

G

A

D

K

K

V

V

I

I

A

A

F

Y

A

A

R

R

N

K

L

F

L

L

D

D

Q

D

A

S

A

V

P

P

L

L

S

S

T

S

G

G

S

S

H

F

K

G

D

D

A

A

T

T

G

G

Y

F

S

T

I

V

E

Q

G

D

G

G

Q

Q

L

L

V

V

V

V

T

A

Q

L

A

P

S

D

G

K

M

S

S

T

G

G

L

L

Q

A

D

N

P

P

A

G

Q

Q

L

F

V

A

G

G

Y

Y

R

T

G

G

D

A

A

A

A

E

A

S

P

P

S

T

S

S

V

V

L

L

L

L

V

I

H

N

N

H

G

G

L

L

H

H

I

I

D

E

I

I

I

L

I

I

D

D

R

P

A

E

T

S

T

Q

L

V

G

G

K

T

S

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D

D

A

R

A

A

G

G

I

V

S

K

D

D

M

V

V

I

I

L

E

E

S

S

A

A

L

I

S

T

T

T

I

I

L

M

D
|
D

L

F

E
|
E

D

D

S

S

V

V

A

A

V

A

V

V

D

D

A

A

E

A

D

D

K

K

V

V

L

L

A

G

Y

Y

G

R

N

N

W

W

L

L

G

G

I

L

L

N

Q

K

G

G

T

D

L

L

T

A

E

A

E

R

V

V

S

-

K

-

G

-

G

-

T

-

T

-

F

-

T

-

R

-

G

-

L

L

N

N

P

R

D

D

R

R

V

N

Y

Y

T

T

A

A

A

P

D

G

G

G

G

G

E

Q

V

F

T

T

L

L

H

P

G

G

R

R

S

S

L

L

M

M

F

F

V

V

R
|
R

N

N

V

V

G

G

H

H

L

L

M

M

T

T

N

N

P

D

A

A

I

I

L

V

Y

D

A

T

G

D

G

G

K

S

E

E

I

V

P

F

E

E

G

G

I

I

M

M

D

D

A

A

V

L

V

F

T

T

T

G

T

L

I

I

A

A

I

I

H

H

D

G

F

L

K

K

R

A

Q

S

G

D

Q

V

P

G

G

P

I

L

K

I

N

N

S

S

R

R

T

T

G

G

S

S

V

I

Y

Y

I

I

V

V

K

K

P

P

K

K

M

M

H

H

G

G

P

P

A

A

E

E

V

V

A

A

F

F

A

T

A

C

E

E

L

L

F

F

G

S

R

R

V

V

E

E

A

D

L

V

L

L

G

G

L

L

P

P

A

Q

N

N

T

T

V

M

K

K

L

I

G

G

I

I

M

M

D

D

E
|
E

E

E

R

R

R

R

T

T

S

T

V

V

N

N

L

L

K

K

A

A

C

C

I

I

A

K

E

A

A

A

E

A

A

D

R

R

V

V

A

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

M

I

H

H

T

T

A

S

M

M

Q

E

A

A

G

G

P

P

M

M

I
x
V

R
|
R

K

K

G

G

D
x
T

M

M

K

K

T

S

S

Q

A

P

W

W

I

I

A

L

A

A

Y

Y

E

E

K

D

N

H

N

N

V

V

L

D

V

A

G

G

L

L

S

A

C

A

G

G

L

F

R

S

G

G

K

R

A

A

Q

Q

I

V

G

G

K

K

G

G

M
|
M

W

W

A

T

M

M

P

T

D

E

L

L

M

M

A

A

A

D

M

M

L

V

E

E

Q

T

K

K

I

I

G

A

H

Q

P

P

K

R

A

A

G

G

A

A

N

S

T

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

Q

Q

V

V

L

D

V

V

S

A

D

A

V

V

Q

Q

K

Q

E

G

L

L

E

A

K

-

I

-

D

-

A

-

N

-

A

G

E

K

R

R

G

R

N

A

L

T

L

I

N

E

G

Q

L

L

L

L

Q

T

I

I

P

P

V

L

T

A

A

K

T

E

P

L

N

A

W

W

S

A

D

P

A

D

E

E

K

I

Q

R

Q

E

E

E

L

V

D

D

N

N

N

N

A

C

Q

Q

G

S

I

I

L

L

G

G

Y

Y

V

V

V

V

R

R

W

W

I

V

D

D

Q

Q

G

G

V

V

G

G

C

A

S

S

K

K

V

V

P

P

D

D

I

I

H

H

N

D

I

V

A

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

M

L

A

A

N

N

W

W

L

L

H

R

H

H

G

G

V

V

V

I

T

T

E

S

A

A

Q

D

V

V

K

R

E

A

T

S

F

L

E

E

R

R

M

M

A

A

A

P

V

L

V

V

D

D

G

R

Q

Q

N

N

A

A

G

G

D

D

P

V

L

A

Y

Y

K

R

N

P

M

M

A

A

G

P

H

N

F

F

D

D

T

D

S

S

A

I

A

A

Y

F

K

L

A

A

A

A

C

Q

D

E

L

L

V

I

F

L

K

S

G

G

L

A

E

Q

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

I

L

L

H

H

A

R

W

R

R

R

L

R

K

E

V

F

K

K

A

A

G

R

T

A

A

A

active site: D270 (= D271), E272 (= E273), R328 (= R339), E422 (= E433), D450 (= D461), D621 (= D637)
binding 6-bromanyl-1H-indole-2-carboxylic acid: V117 (= V118), M503 (= M514), M619 (= M635), D621 (= D637)
binding magnesium ion: E422 (= E433), D450 (= D461), V466 (≠ I477), R467 (= R478), T470 (≠ D481)

6c8pA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2-f-phenyldiketoacid (see paper)
60% identity, 100% coverage: 2:730/730 of query aligns to 1:715/716 of 6c8pA

query
sites
6c8pA

T

T

E

D

R

R

T

V

T

S

R

V

H

G

S

N

L

L

Q

R

V

I

A

A

T

R

E

V

L

L

Y

Y

R

D

F

F

I

V

E

N

D

N

K

E

V

A

L

L

P

P

G

G

T

T

G

D

V

I

D

D

S

P

D

D

K

S

F

F

W

W

S

A

G

G

F

V

D

D

A

K

I

V

V

V

A

A

D

D

L

L

A

T

P

P

K

Q

N

N

I

Q

A

A

L

L

L

L

A

N

E

A

R

R

D

D

R

E

L

L

Q

Q

L

A

E

Q

M

I

D

D

A

K

W

W

H

H

K

R

A

R

N

R

P

V

G

I

P

E

I

P

A

I

D

D

M

M

P

D

A

A

Y

Y

R

R

A

Q

F

F

L

L

E

T

S

E

I

I

G

G

Y

Y

L

L

V

L

P

P

Q

E

P

P

E

D

T

D

V

F

A

T

V

I

T

T

T

T

A

S

N

G

V

V

D

D

A

A

E

E

L

I

A

T

V

T

Q

T

A

A

G

G

P

P

Q

Q

L

L

V

V

V

V

P

P

V

V

L

L

N

N

A

A

R

R

Y

F

A

A

L

L

N

N

A

A

A

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

T

T

D

D

A

V

I

I

P

P

E

E

T

T

D

D

G

G

A

A

E

E

K

K

G

G

K

P

G

T

Y

Y

N

N

P

K

V

V

R

R

G

G

A

D

K

K

V

V

I

I

A

A

F

Y

A

A

R

R

N

K

L

F

L

L

D

D

Q

D

A

S

A

V

P

P

L

L

S

S

T

S

G

G

S

S

H

F

K

G

D

D

A

A

T

T

G

G

Y

F

S

T

I

V

E

Q

G

D

G

G

Q

Q

L

L

V

V

V

V

T

A

Q

L

A

P

S

D

G

K

M

S

S

T

G

G

L

L

Q

A

D

N

P

P

A

G

Q

Q

L

F

V

A

G

G

Y

Y

R

T

G

G

D

A

A

A

A

E

A

S

P

P

S

T

S

S

V

V

L

L

L

L

V

I

H

N

N

H

G

G

L

L

H

H

I

I

D

E

I

I

I

L

I

I

D

D

R

P

A

E

T

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T

Q

L

V

G

G

K

T

S

T

D

D

A

R

A

A

G

G

I

V

S

K

D

D

M

V

V

I

I

L

E

E

S

S

A

A

L

I

S

T

T

T

I

I

L

M

D
|
D

L

F

E
|
E

D

D

S

S

V

V

A

A

V

A

V

V

D

D

A

A

E

A

D

D

K

K

V

V

L

L

A

G

Y

Y

G

R

N

N

W

W

L

L

G

G

I

L

L

-

Q

-

G

-

T

-

L

-

T

-

E

-

E

-

V

-

S

N

K

K

G

G

G

D

T

L

T

A

F

A

T

A

R

R

G

V

L

L

N

N

P

R

D

D

R

R

V

N

Y

Y

T

T

A

A

A

P

D

G

G

G

G

G

E

Q

V

F

T

T

L

L

H

P

G

G

R

R

S

S

L

L

M

M

F

F

V

V

R
|
R

N

N

V

V

G

G

H

H

L

L

M

M

T

T

N

N

P

D

A

A

I

I

L

V

Y

D

A

T

G

D

G

G

K

S

E

E

I

V

P

F

E

E

G

G

I

I

M

M

D

D

A

A

V

L

V

F

T

T

T

G

T

L

I

I

A

A

I

I

H

H

D

G

F

L

K

K

R

A

Q

S

G

D

Q

V

P

G

G

P

I

L

K

I

N

N

S

S

R

R

T

T

G

G

S

S

V

I

Y

Y

I

I

V

V

K

K

P

P

K

K

M

M

H

H

G

G

P

P

A

A

E

E

V

V

A

A

F

F

A

T

A

C

E

E

L

L

F

F

G

S

R

R

V

V

E

E

A

D

L

V

L

L

G

G

L

L

P

P

A

Q

N

N

T

T

V

M

K

K

L

I

G

G

I

I

M

M

D

D

E
|
E

E

E

R

R

R

R

T

T

S

T

V

V

N

N

L

L

K

K

A

A

C

C

I

I

A

K

E

A

A

A

E

A

A

D

R

R

V

V

A

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

M

I

H

H

T

T

A

S

M

M

Q

E

A

A

G

G

P

P

M

M

I

V

R

R

K

K

G

G

D

T

M

M

K

K

T

S

S

Q

A

P

W

W

I

I

A

L

A

A

Y

Y

E

E

K

D

N

H

N

N

V

V

L

D

V

A

G

G

L

L

S

A

C

A

G

G

L

F

R

S

G

G

K

R

A

A

Q

Q

I

V

G

G

K

K

G

G

M
|
M

W

W

A

T

M

M

P

T

D

E

L

L

M

M

A

A

A

D

M

M

L

V

E

E

Q

T

K

K

I

I

G

A

H

Q

P

P

K

R

A

A

G

G

A

A

N

S

T

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

Q

Q

V

V

L

D

V

V

S

A

D

A

V

V

Q

Q

K

Q

E

G

L

L

E

A

K

-

I

-

D

-

A

-

N

-

A

G

E

K

R

R

G

R

N

A

L

T

L

I

N

E

G

Q

L

L

L

L

Q

T

I

I

P

P

V

L

T

A

A

K

T

E

P

L

N

A

W

W

S

A

D

P

A

D

E

E

K

I

Q

R

Q

E

E

E

L

V

D

D

N

N

N

N

A

C

Q

Q

G

S

I

I

L

L

G

G

Y

Y

V

V

V

V

R

R

W

W

I

V

D

D

Q

Q

G

G

V

V

G

G

C

A

S

S

K

K

V

V

P

P

D

D

I

I

H

H

N

D

I

V

A

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

M

L

A

A

N

N

W

W

L

L

H

R

H

H

G

G

V

V

V

I

T

T

E

S

A

A

Q

D

V

V

K

R

E

A

T

S

F

L

E

E

R

R

M

M

A

A

A

P

V

L

V

V

D

D

G

R

Q

Q

N

N

A

A

G

G

D

D

P

V

L

A

Y

Y

K

R

N

P

M

M

A

A

G

P

H

N

F

F

D

D

T

D

S

S

A

I

A

A

Y

F

K

L

A

A

A

A

C

Q

D

E

L

L

V

I

F

L

K

S

G

G

L

A

E

Q

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

I

L

L

H

H

A

R

W

R

R

R

L

R

K

E

V

F

K

K

A

A

G

R

T

A

A

A

active site: D270 (= D271), E272 (= E273), R329 (= R339), E423 (= E433), D451 (= D461), D622 (= D637)
binding (2Z)-4-(2-fluorophenyl)-2-hydroxy-4-oxobut-2-enoic acid: R329 (= R339), E423 (= E433), G448 (= G458), L450 (= L460), D451 (= D461), M504 (= M514), W530 (= W540), M620 (= M635), D622 (= D637)
binding magnesium ion: E423 (= E433), D451 (= D461)

Query Sequence

>WP_011803045.1 NCBI__GCF_000015505.1:WP_011803045.1
MTERTTRHSLQVATELYRFIEDKVLPGTGVDSDKFWSGFDAIVADLAPKNIALLAERDRL
QLEMDAWHKANPGPIADMPAYRAFLESIGYLVPQPETVAVTTANVDAELAVQAGPQLVVP
VLNARYALNAANARWGSLYDALYGTDAIPETDGAEKGKGYNPVRGAKVIAFARNLLDQAA
PLSTGSHKDATGYSIEGGQLVVTQASGMSGLQDPAQLVGYRGDAAAPSSVLLVHNGLHID
IIIDRATTLGKSDAAGISDMVIESALSTILDLEDSVAVVDAEDKVLAYGNWLGILQGTLT
EEVSKGGTTFTRGLNPDRVYTAADGGEVTLHGRSLMFVRNVGHLMTNPAILYAGGKEIPE
GIMDAVVTTTIAIHDFKRQGQPGIKNSRTGSVYIVKPKMHGPAEVAFAAELFGRVEALLG
LPANTVKLGIMDEERRTSVNLKACIAEAEARVAFINTGFLDRTGDEMHTAMQAGPMIRKG
DMKTSAWIAAYEKNNVLVGLSCGLRGKAQIGKGMWAMPDLMAAMLEQKIGHPKAGANTAW
VPSPTAATLHALHYHQVLVSDVQKELEKIDANAERGNLLNGLLQIPVTATPNWSDAEKQQ
ELDNNAQGILGYVVRWIDQGVGCSKVPDIHNIALMEDRATLRISSQHMANWLHHGVVTEA
QVKETFERMAAVVDGQNAGDPLYKNMAGHFDTSAAYKAACDLVFKGLEQPSGYTEPLLHA
WRLKVKAGTA

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