SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing BPHYT_RS09815 BPHYT_RS09815 malate synthase 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)
67% identity, 100% coverage: 1:721/724 of query aligns to 4:723/728 of 5oasA

query
sites
5oasA

M

M

T

T

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R

N

V

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G

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L

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A

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K

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L

D

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D

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E

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T

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E

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A

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T

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F

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A

L

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H

N

E

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P

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N

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T

T

G

G

D

D

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M

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M

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A

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M

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A

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W

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Y

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D

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D

-

G

-

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I

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L

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D

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D

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G

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A

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S

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D

P

P

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S

Y

Y

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M

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A

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G

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F

F

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D

D

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A

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F

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A

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A

E

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active site: D275 (= D271), E277 (= E273), R343 (= R340), E435 (= E429), D463 (= D457), D634 (= D633)
binding magnesium ion: E277 (= E273), H335 (= H332), G336 (= G333), R337 (= R334), E435 (= E429)

5vfbA 1.36 angstrom resolution crystal structure of malate synthase g from pseudomonas aeruginosa in complex with glycolic acid.
67% identity, 99% coverage: 8:721/724 of query aligns to 7:719/724 of 5vfbA

query
sites
5vfbA

G

G

G

G

L

L

Q

Q

V

V

A

A

A

K

N

V

L

L

D

F

Q

D

F

F

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E

E

A

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G

G

T

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A

A

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F

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T

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G

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A

D

E

A

A

L

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N

E

D

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L

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D

D

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D

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A

A

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G

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M

N

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A

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G

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A

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D

D

D

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L

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G

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A

A

A

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E

A

K

W

W

I

I

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G

A

A

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Y

E

E

R

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D

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A

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G

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A

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A

A

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T

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E

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D

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E

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L

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L

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D

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L

T

T

I

I

P

P

V

L

V

A

A

P

E

N

A

T

K

N

W

W

S

T

D

A

D

E

E

E

I

I

R

K

S

N

E

E

I

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

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

Y

R

H

H

G

G

V

V

V

I

K

S

R

Q

E

E

L

Q

V

V

E

V

E

E

T

S

F

L

K

K

R

R

M

M

A

A

K

V

V

V

V

V

D

D

E

R

Q

Q

N

N

A

A

G

S

D

D

P

P

L

S

Y

Y

K

R

P

P

M

M

A

A

P

P

G

N

F

F

-

D

D

D

T

N

I

V

A

A

F

F

K

Q

A

A

A

A

Q

L

A

E

L

L

V

V

F

V

E

E

G

G

R

T

Q

R

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

V

L

L

H

H

K

R

F

R

R

R

L

R

E

E

V

F

K

K

active site: D271 (= D271), E273 (= E273), R339 (= R340), E431 (= E429), D459 (= D457), D630 (= D633)
binding glycolic acid: E431 (= E429), G456 (= G454), L458 (= L456), D459 (= D457), W538 (= W536)

P37330 Malate synthase G; MSG; EC 2.3.3.9 from Escherichia coli (strain K12) (see 2 papers)
64% identity, 100% coverage: 1:722/724 of query aligns to 1:721/723 of P37330

query
sites
P37330

M
|
M

T

S

Q

Q

M

T

N

I

T

T

R

Q

G

S

G

R

L

L

Q

R

V

I

A

D

A

A

N

N

L

F

D

K

Q

R

F

F

V

V

E

D

T

E

E

E

A

V

L

L

P

P

G

G

T

T

G

G

I

L

D

D

S

A

A

A

A

A

F

F

W

W

S

R

G

N

F

F

D

D

A

E

L

I

V

V

H

H

E

D

L

L

A

A

P

P

K

E

N

N

R

R

A

Q

L

L

L

L

A

A

E

E

R

R

D

D

R

R

L

I

Q

Q

T

A

E

A

L

L

D

D

N

E

W

W

H

H

R

R

A

S

N

N

P

P

G

G

P

P

V

V

R

K

D

D

L

K

R

A

A

A

Y

Y

R

K

A

S

F

F

L

L

E

R

G

E

I

L

G

G

Y

Y

I

L

V

V

P

P

A

Q

P

P

A

E

S

R

V

V

K

T

A

V

T

E

T

T

D

T

N

G

V

I

D

D

T

S

E

E

I

I

A

T

E

S

Q

Q

A

A

G

G

P

P

Q

Q

L

L

V

V

V

V

P

P

L

A

S

M

N

N

Q

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

E

G

G

G

A

A

M

E

-

K

-

Q

V

K

S

A

G

F

Y

N

D

P

P

V

Q

R

R

G

G

A

E

A

Q

V

V

I

I

A

A

Y

W

A

V

R

R

K

R

F

F

L

L

D

D

Q

E

A

S

A

L

P

P

L

L

A

E

N

N

G

G

S

S

H

Y

A

Q

D

D

A

V

T

V

R

A

Y

F

S

K

V

V

D

V

G

D

G

K

K

Q

L

L

V

R

V

I

T

Q

L

L

K

K

N

N

G

G

T

K

-

E

S

T

E

T

L

L

K

R

T

T

P

P

A

A

Q

Q

F

F

I

V

G

G

Y

Y

Q

R

G

G

E

D

E

A

S

A

A

A

P

P

S

T

A

C

V

I

L

L

L

L

K

K

H

N

N

N

G

G

L

L

H

H

F

I

E

E

I

L

Q

Q

I

I

D

D

A

A

S

N

D

G

S

R

I

I

G

G

R

K

T

D

D

D

A

P

A

A

H

H

V

I

K

N

D

D

V

V

V

I

V

V

E

E

A

A

A

A

V

I

S

S

T

T

I

I

I

L

D

D

C

C

E

E

D

D

S

S

V

V

A

A

A

A

V

V

D

D

A

A

D

E

D

D

K

K

V

I

L

L

L

L

Y

Y

R

R

N

N

W

L

L

L

G

G

L

L

M

M

T

Q

G

G

D

T

L

L

T

Q

E

E

E

K

V

M

T

E

K

K

N

N

G

G

K

R

T

Q

F

I

T

V

R

R

R

K

L

L

N

N

A

D

D

D

R

R

V

H

Y

Y

T

T

A

A

A

A

N

D

G

G

T

S

A

E

P

-

V

I

V

S

L

L

H

H

G

G

R

R

S

S

L

L

L

L

F

F

I

I

R
|
R

N

N

V

V

G

G

H

H

L

L

M

M

T

T

N

I

P

P

A

V

V

I

L

W

T

D

K

S

D

E

G

G

H

N

E

E

I

I

P

P

E

E

G

G

I

I

L

L

D

D

A

G

V

V

I

M

T

T

T

G

L

A

C

I

A

A

L

L

H

Y

D

D

R

L

K

K

H

V

Q

Q

L

K

N

N

S

S

R

R

T

T

G

G

S

S

I

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

S

N

E

K

L

L

F

F

S

T

R

R

V

I

E

E

D

T

L

M

L

L

K

G

L

M

P

A

R

P

N

N

T

T

I

L

K

K

M

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

L

R

A

S

C

C

I

I

A

A

E

Q

A

A

S

R

E

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

S

S

A

V

M

M

E

E

A

A

G

G

P

P

M

M

M

L

R

R

K

K

G

N

D

Q

M

M

K

K

S

S

S

T

A

P

W

W

I

I

A

K

A

A

Y

Y

E

E

R

R

S

N

N

N

V

V

L

L

V

S

G

G

L

L

S

F

A

C

G

G

L

L

R

R

G

G

R

K

S

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

H

A

A

D

M

M

L

Y

E

S

Q

Q

K

K

I

G

A

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

D

N

V

V

Q

Q

A

S

V

V

Q

Q

R

A

E

N

L

I

E

A

R

Q

T

T

D

E

Y

F

A

N

T

A

V

E

R

F

D

E

E

P

L

L

L

L

D

D

G

D

L

L

L

L

T

T

I

I

P

P

V

V

V

A

A

E

E

N

A

A

K

N

W

W

S

S

D

A

D

Q

E

E

I

I

R

Q

S

Q

E

E

I

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

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

H

I

I

A

A

N

N

W

W

L

L

Y

R

H

H

G

G

V

I

V

L

K

T

R

K

E

E

L

Q

V

V

E

Q

E

A

T

S

F

L

K

E

R

N

M

M

A

A

K

K

V

V

V

V

D

D

E

Q

Q

Q

N

N

A

A

G

G

D

D

P

P

L

A

Y

Y

K

R

P

P

M

M

A

A

P

G

G

N

F

F

-

A

D

N

T

S

I
x
C

A

A

F

F

K

K

A

A

A

A

Q

S

A

D

L

L

V

I

F

F

E

L

G

G

R

V

Q

K

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

L

L

L

H

H

K

A

F

W

R

R

L

L

E

R

V

E

K

K

K

E

M1 (= M1) modified: Initiator methionine, Removed
R338 (= R340) mutation to K: Has a specific activity which is only 6.6% of the wild-type activity.
C617 (= C619) 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 (= D633) mutation to N: Absence of malate synthase activity.
C688 (≠ I689) modified: Cysteine sulfenic acid (-SOH)

1d8cA Malate synthase g complexed with magnesium and glyoxylate (see paper)
63% identity, 99% coverage: 3:722/724 of query aligns to 1:708/709 of 1d8cA

query
sites
1d8cA

Q

Q

M

T

N

I

T

T

R

Q

G

S

G

R

L

L

Q

R

V

I

A

D

A

A

N

N

L

F

D

K

Q

R

F

F

V

V

E

D

T

E

E

E

A

V

L

L

P

P

G

G

T

T

G

G

I

L

D

D

S

A

A

A

A

A

F

F

W

W

S

R

G

N

F

F

D

D

A

E

L

I

V

V

H

H

E

D

L

L

A

A

P

P

K

E

N

N

R

R

A

Q

L

L

L

L

A

A

E

E

R

R

D

D

R

R

L

I

Q
|
Q

T

A

E

A

L

L

D

D

N

E

W

W

H

H

R

R

A

S

N

N

P

P

G

G

P

P

V

V

R

K

D

D

L

K

R

A

A

A

Y

Y

R

K

A

S

F

F

L

L

E

R

G

E

I

L

G

G

Y

Y

I

L

V

V

P

P

A

Q

P

P

A

E

S

R

V

V

K

T

A

V

T

E

T

T

D

T

N

G

V

I

D

D

T

S

E

E

I

I

A

T

E

S

Q

Q

A

A

G

G

P

P

Q

Q

L

L

V

V

V

V

P

P

L

A

S

M

N

N

Q

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

E

G

G

G

A

A

M

E

-

K

-

Q

V

K

S

A

G

F

Y

N

D

P

P

V

Q

R

R

G

G

A

E

A

Q

V

V

I

I

A

A

Y

W

A

V

R

R

K

R

F

F

L

L

D

D

Q

E

A

S

A

L

P

P

L

L

A

E

N

N

G

G

S

S

H

Y

A

Q

D

D

A

V

T

V

R

A

Y

F

S

K

V

V

D

V

G

D

G

K

K

Q

L

L

V

R

V

I

T

Q

L

L

K

K

N

N

G

G

T

K

-

E

S

T

E

T

L

L

K

R

T

T

P

P

A

A

Q

Q

F

F

I

V

G

G

Y

Y

Q

R

G

G

E

D

E

A

S

A

A

A

P

P

S

T

A

C

V

I

L

L

L

L

K

K

H

N

N

N

G

G

L

L

H

H

F

I

E

E

I

L

Q

Q

I

I

D

D

A

A

S

N

D

G

S

R

I

I

G

G

R

K

T

D

D

D

A

P

A

A

H

H

V

I

K

N

D

D

V

V

V

I

V

V

E

E

A

A

A

A

V

I

S

S

T

T

I

I

I

L

D
|
D

C

C

E
|
E

D

D

S

S

V

V

A

A

A

A

V

V

D

D

A

A

D

E

D

D

K

K

V

I

L

L

L

L

Y

Y

R

R

N

N

W

L

L

L

G

G

L

L

M

M

T

Q

G

G

D

-

L

-

T

-

E

-

E

-

V

-

T

-

K

-

N

-

G

-

K

-

T

T

F

L

T

Q

R

R

R

K

L

L

N

N

A

D

D

D

R

R

V

H

Y

Y

T

T

A

A

A

A

N

D

G

G

T

S

A

E

P

-

V

I

V

S

L

L

H

H

G

G

R

R

S

S

L

L

L

L

F

F

I

I

R
|
R

N

N

V

V

G

G

H

H

L

L

M

M

T

T

N

I

P

P

A

V

V

I

L

W

T

D

K

S

D

E

G

G

H

N

E

E

I

I

P

P

E

E

G

G

I

I

L

L

D

D

A

G

V

V

I

M

T

T

T

G

L

A

C

I

A

A

L

L

H

Y

D

D

R

L

K

K

H

V

Q

Q

L

K

N

N

S

S

R

R

T

T

G

G

S

S

I

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

S

N

E

K

L

L

F

F

S

T

R

R

V

I

E

E

D

T

L

M

L

L

K

G

L

M

P

A

R

P

N

N

T

T

I

L

K

K

M

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

L

R

A

S

C

C

I

I

A

A

E

Q

A

A

S

R

E

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

S

S

A

V

M

M

E

E

A

A

G

G

P

P

M

M

M

L

R

R

K

K

G

N

D

Q

M

M

K

K

S

S

S

T

A

P

W

W

I

I

A

K

A

A

Y

Y

E

E

R

R

S

N

N

N

V

V

L

L

V

S

G

G

L

L

S

F

A

C

G

G

L

L

R

R

G

G

R

K

S

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

H

A

A

D

M

M

L

Y

E

S

Q

Q

K

K

I

G

A

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

D

N

V

V

Q

Q

A

S

V

V

Q

Q

R

A

E

N

L

I

E

A

R

Q

T

T

D

E

Y

F

A

N

T

A

V

E

R

F

D

E

E

P

L

L

L

L

D

D

G

D

L

L

L

L

T

T

I

I

P

P

V

V

V

A

A

E

E

N

A

A

K

N

W

W

S

S

D

A

D

Q

E

E

I

I

R

Q

S

Q

E

E

I

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

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

H

I

I

A

A

N

N

W

W

L

L

Y

R

H

H

G

G

V

I

V

L

K

T

R

K

E

E

L

Q

V

V

E

Q

E

A

T

S

F

L

K

E

R

N

M

M

A

A

K

K

V

V

V

V

D

D

E

Q

Q

Q

N

N

A

A

G

G

D

D

P

P

L

A

Y

Y

K

R

P

P

M

M

A

A

P

G

G

N

F

F

-

A

D

N

T

S

I

C

A

A

F

F

K

K

A

A

A

A

Q

S

A

D

L

L

V

I

F

F

E

L

G

G

R
x
V

Q
x
K

Q
|
Q

P
|
P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

L

L

L

H

H

K

A

F

W

R

R

L

L

E

R

V

E

K

K

K

E

active site: D268 (= D271), E270 (= E273), R325 (= R340), E414 (= E429), D442 (= D457), D618 (= D633)
binding glyoxylic acid: M412 (= M427), E414 (= E429), G439 (= G454), L441 (= L456), D442 (= D457)
binding magnesium ion: E414 (= E429), D442 (= D457)
binding sorbitol: Q59 (= Q61), H449 (= H464), V688 (≠ R702), K689 (≠ Q703), Q690 (= Q704), P691 (= P705)

1p7tA Structure of escherichia coli malate synthase g:pyruvate:acetyl- coenzyme a abortive ternary complex at 1.95 angstrom resolution (see paper)
63% identity, 99% coverage: 6:722/724 of query aligns to 3:705/706 of 1p7tA

query
sites
1p7tA

T

T

R

Q

G

S

G

R

L

L

Q

R

V

I

A

D

A

A

N

N

L

F

D

K

Q

R

F

F

V

V

E

D

T

E

E

E

A

V

L

L

P

P

G

G

T

T

G

G

I

L

D

D

S

A

A

A

A

A

F

F

W

W

S

R

G

N

F

F

D

D

A

E

L

I

V

V

H

H

E

D

L

L

A

A

P

P

K

E

N

N

R

R

A

Q

L

L

L

L

A

A

E

E

R

R

D

D

R

R

L

I

Q

Q

T

A

E

A

L

L

D

D

N

E

W

W

H

H

R

R

A

S

N

N

P

P

G

G

P

P

V

V

R

K

D

D

L

K

R

A

A

A

Y

Y

R

K

A

S

F

F

L

L

E

R

G

E

I

L

G

G

Y

Y

I

L

V

V

P

P

A

Q

P

P

A

E

S

R

V

V

K

T

A

V

T

E

T

T

D

T

N

G

V

I

D

D

T

S

E

E

I

I

A

T

E

S

Q

Q

A

A

G

G

P

P

Q

Q

L

L

V
|
V

V
|
V

P
|
P

L

A

S

M

N

N

Q

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

-

G

-

G

-

A

-

E

-

K

-

Q

-

K

-

A

-

F

-

N

D

P

P

V

Q

R

R

G

G

A

E

A

Q

V

V

I

I

A

A

Y

W

A

V

R

R

K

R

F

F

L

L

D

D

Q

E

A

S

A

L

P

P

L

L

A

E

N

N

G

G

S

S

H

Y

A

Q

D

D

A

V

T

V

R

A

Y

F

S

K

V

V

D

V

G

D

G

K

K

Q

L

L

V

R

V

I

T

Q

L

L

K

K

N

N

G

G

T

K

-

E

S

T

E

T

L

L

K

R

T

T

P

P

A

A

Q

Q

F

F

I

V

G

G

Y

Y

Q

R

G

G

E

D

E

A

S

A

A

A

P

P

S

T

A

C

V

I

L

L

L

L

K

K

H

N

N

N

G

G

L

L

H

H

F

I

E

E

I

L

Q

Q

I

I

D

D

A

A

S

N

D

G

S

R

I

I

G

G

R

K

T

D

D

D

A

P

A

A

H

H

V

I

K

N

D

D

V

V

V

I

V

V

E

E

A

A

A

A

V

I

S

S

T

T

I

I

I

L

D
|
D

C

C

E
|
E

D

D

S
|
S

V

V

A

A

A

A

V

V

D

D

A

A

D

E

D

D

K

K

V

I

L

L

L

L

Y

Y

R

R

N

N

W

L

L

L

G

G

L

L

M

M

T

Q

G

G

D

T

L

L

T

Q

E

E

E

K

V

M

T

Q

K

-

N

-

G

-

K

-

T

-

F

I

T

V

R
|
R

R

K

L

L

N

N

A

D

D

D

R

R

V

H

Y

Y

T

T

A

A

A

A

N

D

G

G

T

S

A

E

P

-

V

I

V

S

L

L

H

H

G

G

R

R

S

S

L

L

L

L

F

F

I

I

R
|
R

N

N

V

V

G

G

H

H

L

L

M

M

T

T

N

I

P

P

A

V

V

I

L

W

T

D

K

S

D

E

G

G

H

N

E

E

I

I

P

P

E

E

G

G

I

I

L

L

D

D

A

G

V

V

I

M

T

T

T

G

L

A

C

I

A

A

L

L

H

Y

D

D

R

L

K

K

H

V

Q

Q

L

K

N

N

S

S

R

R

T

T

G

G

S

S

I

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

S

N

E

K

L

L

F

F

S

T

R

R

V

I

E

E

D

T

L

M

L

L

K

G

L

M

P

A

R

P

N

N

T

T

I

L

K

K

M

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

L

R

A

S

C

C

I

I

A

A

E

Q

A

A

S

R

E

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

S

S

A

V

M

M

E

E

A

A

G

G

P

P

M

M

M

L

R

R

K

K

G

N

D

Q

M

M

K

K

S

S

S

T

A

P

W

W

I

I

A

K

A

A

Y

Y

E

E

R

R

S

N

N

N

V

V

L

L

V

S

G

G

L

L

S

F

A

C

G

G

L

L

R

R

G

G

R

K

S

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

H

A

A

D

M

M

L

Y

E

S

Q

Q

K

K

I

G

A

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

D

N

V

V

Q

Q

A

S

V

V

Q

Q

R

A

E

N

L

I

E

A

R

Q

T

T

D

E

Y

F

A

N

T

A

V

E

R

F

D

E

E

P

L

L

L

L

D

D

G

D

L

L

L

L

T

T

I

I

P

P

V

V

V

A

A

E

E

N

A

A

K

N

W

W

S

S

D

A

D

Q

E

E

I

I

R

Q

S

Q

E

E

I

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

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

H

I

I

A

A

N

N

W

W

L

L

Y

R

H

H

G

G

V

I

V

L

K

T

R

K

E

E

L

Q

V

V

E

Q

E

A

T

S

F

L

K

E

R

N

M

M

A

A

K

K

V

V

V

V

D

D

E

Q

Q

Q

N

N

A

A

G

G

D

D

P

P

L

A

Y

Y

K

R

P

P

M

M

A

A

P

G

G

N

F

F

-

A

D

N

T

S

I

C

A

A

F

F

K

K

A

A

A

A

Q

S

A

D

L

L

V

I

F

F

E

L

G

G

R

V

Q

K

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

L

L

L

H

H

K

A

F

W

R

R

L

L

E

R

V

E

K

K

K

E

active site: D259 (= D271), E261 (= E273), R322 (= R340), E411 (= E429), D439 (= D457), D615 (= D633)
binding acetyl coenzyme *a: V115 (= V118), V116 (= V119), P117 (= P120), R122 (= R125), Y123 (= Y126), N126 (= N129), A127 (= A130), S263 (= S275), R295 (= R312), R322 (= R340), M492 (= M510), P520 (= P538), P522 (= P540), C601 (= C619), M613 (= M631), D615 (= D633)
binding magnesium ion: E411 (= E429), D439 (= D457)
binding pyruvic acid: E411 (= E429), G436 (= G454), L438 (= L456), D439 (= D457), W518 (= W536)

P9WK16 Malate synthase G; EC 2.3.3.9 from Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh) (see paper)
62% identity, 100% coverage: 1:721/724 of query aligns to 1:722/741 of P9WK16

query
sites
P9WK16

M

M

T

T

Q

D

M

R

N

V

T

S

R

V

G

G

G

N

L

L

Q

R

V

I

A

A

A

R

N

V

L

L

D

Y

Q

D

F

F

V

V

E

N

T

N

E

E

A

A

L

L

P

P

G

G

T

T

G

D

I

I

D

D

S

P

A

D

A

S

F

F

W

W

S

A

G

G

F

V

D

D

A

K

L

V

V

V

H

A

E

D

L

L

A

T

P

P

K

Q

N

N

R

Q

A

A

L

L

L

L

A

N

E

A

R

R

D

D

R

E

L

L

Q

Q

T

A

E

Q

L

I

D

D

N

K

W

W

H

H

R

R

A

R

N

R

P

V

G

I

P

E

V

P

R

I

D

D

L

M

R

D

A

A

Y

Y

R

R

A

Q

F

F

L

L

E

T

G

E

I

I

G

G

Y

Y

I

L

V

L

P

P

A

E

P

P

A

D

S

D

V

F

K

T

A

I

T

T

T

T

D

S

N

G

V

V

D

D

T

A

E

E

I

I

A

T

E

T

Q

T

A

A

G

G

P

P

Q

Q

L

L

V

V

V

V

P

P

L

V

S

L

N

N

Q

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

G

D

G

G

A

A

E

E

K

K

Q

G

K

P

A

T

F

Y

N

N

P

K

V

V

R

R

G

G

A

D

A

K

V

V

I

I

A

A

Y

Y

A

A

R

R

K

K

F

F

L

L

D

D

Q

D

A

S

A

V

P

P

L

L

A

S

N

S

G

G

S

S

H

F

A

G

D

D

A

A

T

T

R

G

Y

F

S

T

V

V

D

Q

G

D

G

G

K

Q

L

L

V

V

V

V

T

A

L

L

K

P

N

D

G

K

T

S

S

T

E

G

L

L

K

A

T

N

P

P

A

G

Q

Q

F

F

I

A

G

G

Y

Y

Q

T

G

G

E

A

E

A

S

E

A

S

P

P

S

T

A

S

V

V

L

L

L

L

K

I

H

N

N

H

G

G

L

L

H

H

F

I

E

E

I

I

Q

L

I

I

D

D

A

P

S

E

D

S

S

Q

I

V

G

G

R

T

T

T

D

D

A

R

A

A

H

G

V

V

K

K

D

D

V

V

V

I

V

L

E

E

A

S

A

A

V

I

S

T

T

T

I

I

I

M

D

D

C

F

E

E

D

D

S

S

V

V

A

A

A

A

V

V

D

D

A

A

D

A

D

D

K

K

V

V

L

L

L

G

Y

Y

R

R

N

N

W

W

L

L

G

G

L

L

M

N

T

K

G

G

D

D

L

L

T

A

E

A

E

A

V

V

T

D

K

K

N

D

G

G

K

T

T

A

F

F

T

L

R

R

R

V

L

L

N

N

A

R

D

D

R

R

V

N

Y

Y

T

T

A

A

A

P

N

G

G

G

T

-

A

G

P

Q

V

F

V

T

L

L

H

P

G

G

R

R

S

S

L

L

L

M

F

F

I

V

R
|
R

N

N

V

V

G

G

H

H

L

L

M

M

T

T

N

N

P

D

A

A

V

I

L

V

T

D

K

T

D

D

G

G

H

S

E

E

I

V

P

F

E

E

G

G

I

I

L

M

D

D

A

A

V

L

I

F

T

T

T

G

L

L

C

I

A

A

L

I

H

H

D

G

R

L

K

K

H

A

Q

S

-

D

-

V

-

N

-

G

-

P

-

L

L

I

N

N

S

S

R

R

T

T

G

G

S

S

I

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

S

C

E

E

L

L

F

F

S

S

R

R

V

V

E

E

D

D

L

V

L

L

K

G

L

L

P

P

R

Q

N

N

T

T

I

M

K

K

M

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

L

K

A

A

C

C

I

I

A

K

E

A

A

A

S

A

E

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

S

T

A

S

M

M

E

E

A

A

G

G

P

P

M

M

M

V

R

R

K

K

G

G

D

T

M

M

K

K

S

S

S

Q

A

P

W

W

I

I

A

L

A

A

Y

Y

E

E

R

D

S

H

N

N

V

V

L

D

V

A

G

G

L

L

S

A

A

A

G

G

L

F

R

S

G

G

R

R

S

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

H

A

A

D

M

M

L

V

E

E

Q

T

K

K

I

I

A

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

D

D

V

V

Q

A

A

A

V

V

Q

Q

R

Q

E

G

L

L

E

A

R

G

T

K

D

R

Y

R

A

A

T

T

V

I

R

-

D

-

E

-

L

-

L

-

D

E

G

Q

L

L

L

L

T

T

I

I

P

P

V

L

V

A

A

K

E

E

A

L

K

A

W

W

S

A

D

P

D

D

E

E

I

I

R

R

S

E

E

E

I

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

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

Y

R

H

H

G

G

V

V

V

I

K

T

R

S

E

A

L

D

V

V

E

R

E

A

T

S

F

L

K

E

R

R

M

M

A

A

K

P

V

L

V

V

D

D

E

R

Q

Q

N

N

A

A

G

G

D

D

P

V

L

A

Y

Y

K

R

P

P

M

M

A

A

P

P

G

N

F

F

-

D

D

D

T

S

I

I

A

A

F

F

K

L

A

A

A

A

Q

Q

A

E

L

L

V

I

F

L

E

S

G

G

R

A

Q

Q

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

I

L

L

H

H

K

R

F

R

R

R

L

R

E

E

V

F

K

K

R339 (= R340) active site, Proton acceptor
D633 (= D633) active site, Proton donor

2gq3A Mycobacterium tuberculosis malate synthase in complex with magnesium, malate, and coenzyme a (see paper)
62% identity, 99% coverage: 8:721/724 of query aligns to 7:715/720 of 2gq3A

query
sites
2gq3A

G

G

G

N

L

L

Q

R

V

I

A

A

A

R

N

V

L

L

D

Y

Q

D

F

F

V

V

E

N

T

N

E

E

A

A

L

L

P

P

G

G

T

T

G

D

I

I

D

D

S

P

A

D

A

S

F

F

W

W

S

A

G

G

F

V

D

D

A

K

L

V

V

V

H

A

E

D

L

L

A

T

P

P

K

Q

N

N

R

Q

A

A

L

L

L

L

A

N

E

A

R

R

D

D

R

E

L

L

Q

Q

T

A

E

Q

L

I

D

D

N

K

W

W

H

H

R

R

A

R

N

R

P

P

G

-

P

-

V

-

R

I

D

D

L

M

R

D

A

A

Y

Y

R

R

A

Q

F

F

L

L

E

T

G

E

I

I

G

G

Y

Y

I

L

V

L

P

P

A

E

P

P

A

D

S

D

V

F

K

T

A

I

T

T

T

T

D

S

N

G

V

V

D

D

T

A

E

E

I

I

A

T

E

T

Q

T

A

A

G

G

P

P

Q

Q

L

L

V
|
V

V
|
V

P

P

L

V

S

L

N

N

Q

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

G

D

G

G

A

A

E

E

K

K

Q

G

K

P

A

T

F

Y

N

N

P

K

V

V

R

R

G

G

A

D

A

K

V

V

I

I

A

A

Y

Y

A

A

R

R

K

K

F

F

L

L

D

D

Q

D

A

S

A

V

P

P

L

L

A

S

N

S

G

G

S

S

H

F

A

G

D

D

A

A

T

T

R

G

Y

F

S

T

V

V

D

Q

G

D

G

G

K

Q

L

L

V

V

V

V

T

A

L

L

K

P

N

D

G

K

T

S

S

T

E

G

L

L

K

A

T

N

P

P

A

G

Q

Q

F

F

I

A

G

G

Y

Y

Q

T

G

G

E

A

E

A

S

E

A

S

P

P

S

T

A

S

V

V

L

L

L

L

K

I

H

N

N

H

G

G

L

L

H

H

F

I

E

E

I

I

Q

L

I

I

D

D

A

P

S

E

D

S

S

Q

I

V

G

G

R

T

T

T

D

D

A

R

A

A

H

G

V

V

K

K

D

D

V

V

V

I

V

L

E

E

A

S

A

A

V

I

S

T

T

T

I

I

I

M

D
|
D

C

F

E
|
E

D

D

S

S

V

V

A

A

A

A

V

V

D

D

A

A

D

A

D

D

K

K

V

V

L

L

L

G

Y

Y

R

R

N

N

W

W

L

L

G

G

L

L

M

N

T

K

G

G

D

D

L

L

T

A

E

A

E

A

V

V

T

D

K
|
K

N

D

G

G

K

T

T

A

F

F

T

L

R
|
R

R

V

L

L

N

N

A

R

D

D

R

R

V

N

Y

Y

T

T

A

A

A

P

N

G

G

G

T

-

A

G

P

Q

V

F

V

T

L

L

H

P

G

G

R

R

S

S

L

L

L

M

F

F

I

V

R
|
R

N

N

V

V

G

G

H

H

L

L

M

M

T

T

N

N

P

D

A

A

V

I

L

V

T

D

K

T

D

D

G

G

H

S

E

E

I

V

P

F

E

E

G

G

I

I

L

M

D

D

A

A

V

L

I

F

T

T

T

G

L

L

C

I

A

A

L

I

H
|
H

D

G

R

L

K
|
K

H

A

Q

S

-

D

-

V

-
x
N

-
x
G

-

P

-
x
L

L

I

N

N

S

S

R

R

T

T

G

G

S

S

I

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

S

C

E

E

L

L

F

F

S

S

R

R

V

V

E

E

D

D

L

V

L

L

K

G

L

L

P

P

R

Q

N

N

T

T

I

M

K

K

M

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

L

K

A

A

C

C

I

I

A

K

E

A

A

A

S

A

E

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

S

T

A

S

M

M

E

E

A

A

G

G

P

P

M

M

M

V

R

R

K

K

G

G

D

T

M

M

K

K

S

S

S

Q

A

P

W

W

I

I

A

L

A

A

Y

Y

E

E

R

D

S

H

N

N

V

V

L

D

V

A

G

G

L

L

S

A

A

A

G

G

L

F

R

S

G

G

R

R

S

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

H

A

A

D

M

M

L

V

E

E

Q

T

K

K

I

I

A

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

D

D

V

V

Q

A

A

A

V

V

Q

Q

R

Q

E

G

L

L

E

A

R

G

T

K

D

R

Y

R

A

A

T

T

V

I

R

E

D

Q

E

-

L

-

L

-

D

-

G

-

L

L

L

L

T

T

I

I

P

P

V

L

V

-

A

-

E

-

A

A

K

K

W

W

S

A

D

P

D

D

E

E

I

I

R

R

S

E

E

E

I

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

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

Y

R

H

H

G

G

V

V

V

I

K

T

R

S

E

A

L

D

V

V

E

R

E

A

T

S

F

L

K

E

R

R

M

M

A

A

K

P

V

L

V

V

D

D

E

R

Q

Q

N

N

A

A

G

G

D

D

P

V

L

A

Y

Y

K

R

P

P

M

M

A

A

P

P

G

N

F

F

-

D

D

D

T

S

I

I

A

A

F

F

K

L

A

A

A

A

Q

Q

A

E

L

L

V

I

F

L

E

S

G

G

R

A

Q

Q

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

I

L

L

H

H

K

R

F

R

R

R

L

R

E

E

V

F

K

K

active site: D267 (= D271), E269 (= E273), R335 (= R340), E430 (= E429), D458 (= D457), D626 (= D633)
binding coenzyme a: V114 (= V118), V115 (= V119), R121 (= R125), F122 (≠ Y126), N125 (= N129), A126 (= A130), K301 (= K305), R308 (= R312), P539 (= P538), P541 (= P540), C612 (= C619), M624 (= M631), D626 (= D633)
binding magnesium ion: H370 (= H375), K373 (= K378), N378 (vs. gap), G379 (vs. gap), L381 (vs. gap), E430 (= E429), D458 (= D457)

6axeA Crystal structure of a malate synthase g from mycobacterium marinum bound to acetyl coa
61% identity, 100% coverage: 1:721/724 of query aligns to 2:725/729 of 6axeA

query
sites
6axeA

M

M

T

T

Q

D

M

R

N

V

T

S

R

A

G

G

G

N

L

L

Q

R

V

V

A

A

A

R

N

V

L

L

D

Y

Q

D

F

F

V

V

E

N

T

N

E

E

A

A

L

L

P

P

G

G

T

T

G

D

I

I

D

D

S

Q

A

D

A

S

F

F

W

W

S

A

G

G

F

V

D

D

A

K

L

V

V

V

H

T

E

D

L

L

A

T

P

P

K

Q

N

N

R

Q

A

D

L

L

L

L

A

K

E

T

R

R

D

D

R

D

L

L

Q

Q

T

A

E

Q

L

I

D

D

N

K

W

W

H

H

R

R

A

H

N

R

P

V

G

I

P

E

V

P

R

L

D

D

L

P

R

Q

A

A

Y

Y

R

R

A

E

F

F

L

L

E

T

G

E

I

I

G

G

Y

Y

I

L

V

L

P

P

A

A

P

P

A

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active site: D272 (= D271), E274 (= E273), R338 (= R340), E437 (= E429), D465 (= D457), D636 (= D633)
binding acetyl coenzyme *a: V119 (= V118), V120 (= V119), R126 (= R125), F127 (≠ Y126), N130 (= N129), A131 (= A130), R311 (= R312), R338 (= R340), M518 (= M510), W544 (= W536), P546 (= P538), P548 (= P540), C622 (= C619), K624 (= K621), M634 (= M631), D636 (= D633)
binding magnesium ion: E437 (= E429), D465 (= D457)

6dnpA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2-f-3-methyl-6-f-phenyldiketoacid (see paper)
62% identity, 99% coverage: 8:721/724 of query aligns to 7:707/712 of 6dnpA

query
sites
6dnpA

G

G

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N

L

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A

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G

D

D

P

V

L

A

Y

Y

K

R

P

P

M

M

A

A

P

P

G

N

F

F

-

D

D

D

T

S

I

I

A

A

F

F

K

L

A

A

A

A

Q

Q

A

E

L

L

V

I

F

L

E

S

G

G

R

A

Q

Q

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

I

L

L

H

H

K

R

F

R

R

R

L

R

E

E

V

F

K

K

active site: D270 (= D271), E272 (= E273), R328 (= R340), E419 (= E429), D447 (= D457), D618 (= D633)
binding (2Z)-4-(2,6-difluoro-3-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid: R328 (= R340), E419 (= E429), G444 (= G454), L446 (= L456), D447 (= D457), M500 (= M510), W526 (= W536), M616 (= M631), D618 (= D633)
binding magnesium ion: E419 (= E429), D447 (= D457)

6c2xA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2-br-6-me-phenyldiketoacid (see paper)
62% identity, 99% coverage: 8:721/724 of query aligns to 7:706/711 of 6c2xA

query
sites
6c2xA

G

G

G

N

L

L

Q

R

V

I

A

A

A

R

N

V

L

L

D

Y

Q

D

F

F

V

V

E

N

T

N

E

E

A

A

L

L

P

P

G

G

T

T

G

D

I

I

D

D

S

P

A

D

A

S

F

F

W

W

S

A

G

G

F

V

D

D

A

K

L

V

V

V

H

A

E

D

L

L

A

T

P

P

K

Q

N

N

R

Q

A

A

L

L

L

L

A

N

E

A

R

R

D

D

R

E

L

L

Q

Q

T

A

E

Q

L

I

D

D

N

K

W

W

H

H

R

R

A

R

N

R

P

V

G

-

P

P

V

I

R

-

D

D

L

M

R

D

A

A

Y

Y

R

R

A

Q

F

F

L

L

E

T

G

E

I

I

G

G

Y

Y

I

L

V

L

P

P

A

E

P

P

A

D

S

D

V

F

K

T

A

I

T

T

T

T

D

S

N

G

V

V

D

D

T

A

E

E

I

I

A

T

E

T

Q

T

A

A

G

G

P

P

Q

Q

L

L

V
|
V

V

V

P

P

L

V

S

L

N

N

Q

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

G

D

G

G

A

A

E

E

K

K

Q

G

K

P

A

T

F

Y

N

N

P

K

V

V

R

R

G

G

A

D

A

K

V

V

I

I

A

A

Y

Y

A

A

R

R

K

K

F

F

L

L

D

D

Q

D

A

S

A

V

P

P

L

L

A

S

N

S

G

G

S

S

H

F

A

G

D

D

A

A

T

T

R

G

Y

F

S

T

V

V

D

Q

G

D

G

G

K

Q

L

L

V

V

V

V

T

A

L

L

K

P

N

D

G

K

T

S

S

T

E

G

L

L

K

A

T

N

P

P

A

G

Q

Q

F

F

I

A

G

G

Y

Y

Q

T

G

G

E

A

E

A

S

E

A

S

P

P

S

T

A

S

V

V

L

L

L

L

K

I

H

N

N

H

G

G

L

L

H

H

F

I

E

E

I

I

Q

L

I

I

D

D

A

P

S

E

D

S

S

Q

I

V

G

G

R

T

T

T

D

D

A

R

A

A

H

G

V

V

K

K

D

D

V

V

V

I

V

L

E

E

A

S

A

A

V

I

S

T

T

T

I

I

I

M

D
|
D

C

F

E
|
E

D

D

S

S

V

V

A

A

A

A

V

V

D

D

A

A

D

A

D

D

K

K

V

V

L

L

L

G

Y

Y

R

R

N

N

W

W

L

L

G

G

L

L

M

N

T

K

G

G

D

D

L

L

T

A

E

-

E

-

V

-

T

-

K

-

N

-

G

-

K

-

T

A

F

F

T

L

R

R

R

V

L

L

N

N

A

R

D

D

R

R

V

N

Y

Y

T

T

A

A

A

P

N

G

G

G

T

-

A

G

P

Q

V

F

V

T

L

L

H

P

G

G

R

R

S

S

L

L

L

M

F

F

I

V

R
|
R

N

N

V

V

G

G

H

H

L

L

M

M

T

T

N

N

P

D

A

A

V

I

L

V

T

D

K

T

D

D

G

G

H

S

E

E

I

V

P

F

E

E

G

G

I

I

L

M

D

D

A

A

V

L

I

F

T

T

T

G

L

L

C

I

A

A

L

I

H

H

D

G

R

L

K

K

-

A

H

S

Q

D

L

I

N

N

S

S

R

R

T

T

G

G

S

S

I

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

S

C

E

E

L

L

F

F

S

S

R

R

V

V

E

E

D

D

L

V

L

L

K

G

L

L

P

P

R

Q

N

N

T

T

I

M

K

K

M

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

L

K

A

A

C

C

I

I

A

K

E

A

A

A

S

A

E

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

S

T

A

S

M

M

E

E

A

A

G

G

P

P

M

M

M

V

R

R

K

K

G

G

D

T

M

M

K

K

S

S

S

Q

A

P

W

W

I

I

A

L

A

A

Y

Y

E

E

R

D

S

H

N

N

V

V

L

D

V

A

G

G

L

L

S

A

A

A

G

G

L

F

R

S

G

G

R

R

S

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

H

A

A

D

M

M

L

V

E

E

Q

T

K

K

I

I

A

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

D

D

V

V

Q

A

A

A

V

V

Q

Q

R

Q

E

G

L

L

E

A

R

G

T

K

D

R

Y

R

A

A

T

T

V

I

R

-

D

-

E

-

L

-

L

-

D

E

G

Q

L

L

L

L

T

T

I

I

P

P

V

L

V

A

A

K

E

E

A

L

K

A

W

W

S

A

D

P

D

D

E

E

I

I

R

R

S

E

E

E

I

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

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

Y

R

H

H

G

G

V

V

V

I

K

T

R

S

E

A

L

D

V

V

E

R

E

A

T

S

F

L

K

E

R

R

M

M

A

A

K

P

V

L

V

V

D

D

E

R

Q

Q

N

N

A

A

G

G

D

D

P

V

L

A

Y

Y

K

R

P

P

M

M

A

A

P

P

G

N

F

F

-

D

D

D

T

S

I

I

A

A

F

F

K

L

A

A

A

A

Q

Q

A

E

L

L

V

I

F

L

E

S

G

G

R

A

Q

Q

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

I

L

L

H

H

K

R

F

R

R

R

L

R

E

E

V

F

K

K

active site: D268 (= D271), E270 (= E273), R328 (= R340), E418 (= E429), D446 (= D457), D617 (= D633)
binding (2S)-4-(2-bromo-6-methylphenyl)-2-hydroxy-4-oxobutanoic acid: V115 (= V118), R328 (= R340), E418 (= E429), G443 (= G454), L445 (= L456), D446 (= D457), M499 (= M510), W525 (= W536), M615 (= M631), D617 (= D633)
binding magnesium ion: E418 (= E429), D446 (= D457)

5cahA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 6h-thieno[2,3-b]pyrrole-5-carboxylic acid (see paper)
62% identity, 99% coverage: 8:721/724 of query aligns to 7:701/706 of 5cahA

query
sites
5cahA

G

G

G

N

L

L

Q

R

V

I

A

A

A

R

N

V

L

L

D

Y

Q

D

F

F

V

V

E

N

T

N

E

E

A

A

L

L

P

P

G

G

T

T

G

D

I

I

D

D

S

P

A

D

A

S

F

F

W

W

S

A

G

G

F

V

D

D

A

K

L

V

V

V

H

A

E

D

L

L

A

T

P

P

K

Q

N

N

R

Q

A

A

L

L

L

L

A

N

E

A

R

R

D

D

R

E

L

L

Q

Q

T

A

E

Q

L

I

D

D

N

K

W

W

H

H

R

R

A

R

N

R

P

I

G

-

P

-

V

-

R

-

D

D

L

M

R

D

A

A

Y

Y

R

R

A

Q

F

F

L

L

E

T

G

E

I

I

G

G

Y

Y

I

L

V

L

P

P

A

E

P

P

A

D

S

D

V

F

K

T

A

I

T

T

T

T

D

S

N

G

V

V

D

D

T

A

E

E

I

I

A

T

E

T

Q

T

A

A

G

G

P

P

Q

Q

L

L

V

V

V

V

P

P

L

V

S

L

N

N

Q

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

G

D

G

G

A

A

E

E

K

K

Q

G

K

P

A

T

F

Y

N

N

P

K

V

V

R

R

G

G

A

D

A

K

V

V

I

I

A

A

Y

Y

A

A

R

R

K

K

F

F

L

L

D

D

Q

D

A

S

A

V

P

P

L

L

A

S

N

S

G

G

S

S

H

F

A

G

D

D

A

A

T

T

R

G

Y

F

S

T

V

V

D

Q

G

D

G

G

K

Q

L

L

V

V

V

V

T

A

L

L

K

P

N

D

G

K

T

S

S

T

E

G

L

L

K

A

T

N

P

P

A

G

Q

Q

F

F

I

A

G

G

Y

Y

Q

T

G

G

E

A

E

A

S

E

A

S

P

P

S

T

A

S

V

V

L

L

L

L

K

I

H

N

N

H

G

G

L

L

H

H

F

I

E

E

I

I

Q

L

I

I

D

D

A

P

S

E

D

S

S

Q

I

V

G

G

R

T

T

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D

D

A

R

A

A

H

G

V

V

K

K

D

D

V

V

V

I

V

L

E

E

A

S

A

A

V

I

S

T

T

T

I

I

I

M

D
|
D

C

F

E
|
E

D

D

S
|
S

V

V

A

A

A

A

V

V

D

D

A

A

D

A

D

D

K

K

V

V

L

L

L

G

Y

Y

R

R

N

N

W

W

L

L

G

G

L

L

M

N

T

K

G

G

D

D

L

L

T

A

E

A

E

R

V

V

T

-

K

-

N

-

G

-

K

-

T

-

F

-

T

-

R

-

R

-

L

L

N

N

A

R

D

D

R

R

V

N

Y

Y

T

T

A

A

A

P

N

G

G

G

T

-

A

G

P

Q

V

F

V

T

L

L

H

P

G

G

R

R

S

S

L

L

L

M

F

F

I

V

R
|
R

N

N

V

V

G

G

H

H

L

L

M

M

T

T

N

N

P

D

A

A

V

I

L

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K

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D

D

G

G

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L

L

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K

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A

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L

L

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N

N

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R

T

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G

G

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S

I

I

Y

Y

I

I

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V

K

K

P

P

K

K

M

M

H

H

G

G

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P

A

A

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E

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V

A

A

F

F

A

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C

E

E

L

L

F

F

S

S

R

R

V

V

E

E

D

D

L

V

L

L

K

G

L

L

P

P

R

Q

N

N

T

T

I

M

K

K

M

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

L

K

A

A

C

C

I

I

A

K

E

A

A

A

S

A

E

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

S

T

A

S

M

M

E

E

A

A

G

G

P

P

M

M

M

V

R

R

K

K

G

G

D

T

M

M

K

K

S

S

S

Q

A

P

W

W

I

I

A

L

A

A

Y

Y

E

E

R

D

S

H

N

N

V

V

L

D

V

A

G

G

L

L

S

A

A

A

G

G

L

F

R

S

G

G

R

R

S

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

H

A

A

D

M

M

L

V

E

E

Q

T

K

K

I

I

A

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

D

D

V

V

Q

A

A

A

V

V

Q

Q

R

Q

E

G

L

L

E

A

R

G

T

K

D

R

Y

R

A

A

T

T

V

I

R

-

D

-

E

-

L

-

L

-

D

E

G

Q

L

L

L

L

T

T

I

I

P

P

V

L

V

A

A

K

E

E

A

L

K

A

W

W

S

A

D

P

D

D

E

E

I

I

R

R

S

E

E

E

I

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

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

Y

R

H

H

G

G

V

V

V

I

K

T

R

S

E

A

L

D

V

V

E

R

E

A

T

S

F

L

K

E

R

R

M

M

A

A

K

P

V

L

V

V

D

D

E

R

Q

Q

N

N

A

A

G

G

D

D

P

V

L

A

Y

Y

K

R

P

P

M

M

A

A

P

P

G

N

F

F

-

D

D

D

T

S

I

I

A

A

F

F

K

L

A

A

A

A

Q

Q

A

E

L

L

V

I

F

L

E

S

G

G

R

A

Q

Q

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

I

L

L

H

H

K

R

F

R

R

R

L

R

E

E

V

F

K

K

active site: D266 (= D271), E268 (= E273), R324 (= R340), E413 (= E429), D441 (= D457), D612 (= D633)
binding 6H-thieno[2,3-b]pyrrole-5-carboxylic acid: S270 (= S275), M494 (= M510), M610 (= M631), E611 (= E632), D612 (= D633)
binding magnesium ion: E413 (= E429), D441 (= D457)

6dkoA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2,6-f-phenyldiketoacid (see paper)
62% identity, 99% coverage: 8:721/724 of query aligns to 7:711/716 of 6dkoA

query
sites
6dkoA

G

G

G

N

L

L

Q

R

V

I

A

A

A

R

N

V

L

L

D

Y

Q

D

F

F

V

V

E

N

T

N

E

E

A

A

L

L

P

P

G

G

T

T

G

D

I

I

D

D

S

P

A

D

A

S

F

F

W

W

S

A

G

G

F

V

D

D

A

K

L

V

V

V

H

A

E

D

L

L

A

T

P

P

K

Q

N

N

R

Q

A

A

L

L

L

L

A

N

E

A

R

R

D

D

R

E

L

L

Q

Q

T

A

E

Q

L

I

D

D

N

K

W

W

H

H

R

R

A

R

N

R

P

V

G

I

P

E

V

P

R

I

D

D

L

M

R

D

A

A

Y

Y

R

R

A

Q

F

F

L

L

E

T

G

E

I

I

G

G

Y

Y

I

L

V

L

P

P

A

E

P

P

A

D

S

D

V

F

K

T

A

I

T

T

T

T

D

S

N

G

V

V

D

D

T

A

E

E

I

I

A

T

E

T

Q

T

A

A

G

G

P

P

Q

Q

L

L

V

V

V

V

P

P

L

V

S

L

N

N

Q

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

G

D

G

G

A

A

E

E

K

K

Q

G

K

P

A

T

F

Y

N

N

P

K

V

V

R

R

G

G

A

D

A

K

V

V

I

I

A

A

Y

Y

A

A

R

R

K

K

F

F

L

L

D

D

Q

D

A

S

A

V

P

P

L

L

A

S

N

S

G

G

S

S

H

F

A

G

D

D

A

A

T

T

R

G

Y

F

S

T

V

V

D

Q

G

D

G

G

K

Q

L

L

V

V

V

V

T

A

L

L

K

P

N

D

G

K

T

S

S

T

E

G

L

L

K

A

T

N

P

P

A

G

Q

Q

F

F

I

A

G

G

Y

Y

Q

T

G

G

E

A

E

A

S

E

A

S

P

P

S

T

A

S

V

V

L

L

L

L

K

I

H

N

N

H

G

G

L

L

H

H

F

I

E

E

I

I

Q

L

I

I

D

D

A

P

S

E

D

S

S

Q

I

V

G

G

R

T

T

T

D

D

A

R

A

A

H

G

V

V

K

K

D

D

V

V

V

I

V

L

E

E

A

S

A

A

V

I

S

T

T

T

I

I

I

M

D
|
D

C

F

E
|
E

D

D

S

S

V

V

A

A

A

A

V

V

D

D

A

A

D

A

D

D

K

K

V

V

L

L

L

G

Y

Y

R

R

N

N

W

W

L

L

G

G

L

L

M

N

T

K

G

G

D

D

L

L

T

A

E

A

E

A

V

V

T

-

K

-

N

-

G

-

K

-

T

-

F

F

T

L

R

R

R

V

L

L

N

N

A

R

D

D

R

R

V

N

Y

Y

T

T

A

A

A

P

N

G

G

G

T

-

A

G

P

Q

V

F

V

T

L

L

H

P

G

G

R

R

S

S

L

L

L

M

F

F

I

V

R
|
R

N

N

V

V

G

G

H

H

L

L

M

M

T

T

N

N

P

D

A

A

V

I

L

V

T

D

K

T

D

D

G

G

H

S

E

E

I

V

P

F

E

E

G

G

I

I

L

M

D

D

A

A

V

L

I

F

T

T

T

G

L

L

C

I

A

A

L

I

H

H

D

G

R

L

K

K

H

A

Q

S

-

G

-

P

-

L

L

I

N

N

S

S

R

R

T

T

G

G

S

S

I

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

S

C

E

E

L

L

F

F

S

S

R

R

V

V

E

E

D

D

L

V

L

L

K

G

L

L

P

P

R

Q

N

N

T

T

I

M

K

K

M

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

L

K

A

A

C

C

I

I

A

K

E

A

A

A

S

A

E

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

S

T

A

S

M

M

E

E

A

A

G

G

P

P

M

M

M

V

R

R

K

K

G

G

D

T

M

M

K

K

S

S

S

Q

A

P

W

W

I

I

A

L

A

A

Y

Y

E

E

R

D

S

H

N

N

V

V

L

D

V

A

G

G

L

L

S

A

A

A

G

G

L

F

R

S

G

G

R

R

S

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

H

A

A

D

M

M

L

V

E

E

Q

T

K

K

I

I

A

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

D

D

V

V

Q

A

A

A

V

V

Q

Q

R

Q

E

G

L

L

E

A

R

G

T

K

D

R

Y

R

A

A

T

T

V

I

R

-

D

-

E

-

L

-

L

-

D

E

G

Q

L

L

L

L

T

T

I

I

P

P

V

L

V

A

A

K

E

E

A

A

K

-

W

W

S

A

D

P

D

D

E

E

I

I

R

R

S

E

E

E

I

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

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

Y

R

H

H

G

G

V

V

V

I

K

T

R

S

E

A

L

D

V

V

E

R

E

A

T

S

F

L

K

E

R

R

M

M

A

A

K

P

V

L

V

V

D

D

E

R

Q

Q

N

N

A

A

G

G

D

D

P

V

L

A

Y

Y

K

R

P

P

M

M

A

A

P

P

G

N

F

F

-

D

D

D

T

S

I

I

A

A

F

F

K

L

A

A

A

A

Q

Q

A

E

L

L

V

I

F

L

E

S

G

G

R

A

Q

Q

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

I

L

L

H

H

K

R

F

R

R

R

L

R

E

E

V

F

K

K

active site: D270 (= D271), E272 (= E273), R332 (= R340), E424 (= E429), D452 (= D457), D622 (= D633)
binding 4-(2,6-difluorophenyl)-2,4-dioxobutanoic acid: R332 (= R340), G449 (= G454), L451 (= L456), D452 (= D457), M505 (= M510), W531 (= W536), M620 (= M631), D622 (= D633)
binding magnesium ion: E424 (= E429), D452 (= D457)

4ex4B The structure of glcb from mycobacterium leprae
61% identity, 99% coverage: 8:723/724 of query aligns to 6:721/721 of 4ex4B

query
sites
4ex4B

G

G

G

N

L

L

Q

R

V

V

A

A

A

R

N

V

L

L

D

Y

Q

D

F

F

V

V

E

N

T

N

E

E

A

A

L

L

P

P

G

G

T

T

G

D

I

I

D

N

S

P

A

N

A

S

F

F

W

W

S

S

G

G

F

V

D

A

A

K

L

V

V

V

H

A

E

D

L

L

A

T

P

P

K

Q

N

N

R

Q

A

S

L

L

L

L

A

N

E

S

R

R

D

D

R

E

L

L

Q

Q

T

A

E

Q

L

I

D

D

N

K

W

W

H

H

R

R

A

H

N

R

P

V

G

I

P

E

V

P

R

F

D

D

L

V

R

D

A

A

Y

Y

R

R

A

Q

F

F

L

L

E

I

G

D

I

I

G

G

Y

Y

I

L

V

L

P

P

A

E

P

P

A

D

S

D

V

F

K

T

A

I

T

S

T

T

D

S

N

G

V

V

D

D

T

D

E

E

I

I

A

T

E

M

Q

T

A

A

G

G

P

P

Q

Q

L

L

V

V

V

V

P

P

L

V

S

L

N

N

Q

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

T

I

I

P

P

E

E

T

T

G

E

G

G

A

A

E

E

K

K

Q

G

K

S

A

E

F

Y

N

N

P

K

V

I

R

R

G

G

A

D

A

K

V

V

I

I

A

A

Y

Y

A

A

R

R

K

K

F

F

L

M

D

D

Q

Q

A

A

A

V

P

P

L

L

A

A

N

S

G

D

S

S

H

W

A

T

D

N

A

A

T

T

R

G

Y

V

S

S

V

I

D

F

G

D

G

G

K

Q

L

L

V

Q

V

I

T

A

L

I

K

G

N

T

G

N

T

S

S

T

E

G

L

L

K

A

T

S

P

P

A

E

Q

K

F

F

I

V

G

G

Y

Y

Q

N

G

-

E

-

E

-

S

R

A

S

P

N

S

W

A

S

V

V

L

L

L

L

K

A

H

N

N

H

G

G

L

L

H

H

F

I

E

E

I

V

Q

L

I

I

D

D

A

P

S

E

D

S

S

P

I

I

G

G

R

K

T

T

D

D

A

P

A

V

H

G

V

I

K

K

D

D

V

V

V

I

V

L

E

E

A

S

A

A

V

I

S

T

T

T

I

I

I

M

D
|
D

C

F

E
|
E

D

D

S

S

V

V

A

T

A

A

V

V

D

D

A

A

D

D

D

D

K

K

V

V

L

R

L

G

Y

Y

R

R

N

N

W

W

L

L

G

G

L

L

M
x
N

T
x
K

G

G

D

D

L

L

T

T

E

E

E

E

V

V

T

N

K

K

N

D

G

G

K

K

T

T

F

F

T

T

R

R

R

V

L

L

N

N

A

A

D

D

R

R

V

S

Y

Y

T

T

A

T

A

P

N

D

G

G

T

-

A

G

P

E

V

L

V

T

L

L

H

P

G

G

R

R

S

S

L

L

L

L

F

F

I

V

R
|
R

N

N

V

V

G

G

H

H

L

L

M

T

T

T

N

S

P

D

A

A

V

I

L

L

T

V

K

D

D

D

G

G

H

Q

E

E

-

K

-

E

I

V

P

F

E

E

G

G

I

I

L

I

D

D

A

A

V

V

I

F

T

T

T

G

L

L

C

A

A

A

L

I

H
|
H

D

G

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K

K

H

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Q

G

-

E

-

A

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x
N

-

G

-

P

-
x
L

L
x
T

N
|
N

S

S

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R

T

T

G

G

S

S

I

I

Y

Y

I

I

V

V

K

K

P

P

K

K

M

M

H

H

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G

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P

A

A

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E

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V

A

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F

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active site: D266 (= D271), E268 (= E273), R334 (= R340), E431 (= E429), D459 (= D457), D630 (= D633)
binding magnesium ion: N290 (≠ M295), K291 (≠ T296), H371 (= H375), N379 (vs. gap), L382 (vs. gap), T383 (≠ L381), N384 (= N382), E431 (= E429), D459 (= D457)

5c9wA Crystal structure of mycobacterium tuberculosis malate synthase in complex with (z)-n-(2-bromophenyl)-2-(hydroxyimino)acetamide (see paper)
62% identity, 99% coverage: 8:721/724 of query aligns to 7:708/713 of 5c9wA

query
sites
5c9wA

G

G

G

N

L

L

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active site: D269 (= D271), E271 (= E273), R327 (= R340), E420 (= E429), D448 (= D457), D619 (= D633)
binding (2E)-N-(2-bromophenyl)-2-(hydroxyimino)acetamide: V116 (= V118), R327 (= R340), M501 (= M510), W527 (= W536), M617 (= M631), D619 (= D633)
binding magnesium ion: E420 (= E429), D448 (= D457), V464 (≠ M473), R465 (= R474), T468 (≠ D477)

5e9xA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 2-chloro-6h-thieno[2,3-b]pyrrole-5-carboxylic acid (see paper)
62% identity, 99% coverage: 8:721/724 of query aligns to 7:710/715 of 5e9xA

query
sites
5e9xA

G

G

G

N

L

L

Q

R

V

I

A

A

A

R

N

V

L

L

D

Y

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D

F

F

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V

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N

T

N

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E

A

A

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L

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P

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G

T

T

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D

I

I

D

D

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W

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N

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|
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L

L

K

A

T

N

P

P

A

G

Q

Q

F

F

I

A

G

G

Y

Y

Q

T

G

G

E

A

E

A

S

E

A

S

P

P

S

T

A

S

V

V

L

L

L

L

K

I

H

N

N

H

G

G

L

L

H

H

F

I

E

E

I

I

Q

L

I

I

D

D

A

P

S

E

D

S

S

Q

I

V

G

G

R

T

T

T

D

D

A

R

A

A

H

G

V

V

K

K

D

D

V

V

V

I

V

L

E

E

A

S

A

A

V

I

S

T

T

T

I

I

I

M

D
|
D

C

F

E
|
E

D

D

S
|
S

V

V

A

A

A

A

V

V

D

D

A

A

D

A

D

D

K

K

V

V

L

L

L

G

Y

Y

R

R

N

N

W

W

L

L

G

G

L

L

M

N

T

K

G

G

D

D

L

L

T

A

E

A

E

A

V

V

T

-

K

-

N

-

G

-

K

-

T

-

F

-

T

-

R

R

R

V

L

L

N

N

A

R

D

D

R

R

V

N

Y

Y

T

T

A

A

A

P

N

G

G

G

T

-

A

G

P

Q

V

F

V

T

L

L

H

P

G

G

R

R

S

S

L

L

L

M

F

F

I

V

R
|
R

N

N

V

V

G

G

H

H

L

L

M

M

T

T

N

N

P

D

A

A

V

I

L

V

T

D

K

T

D

D

G

G

H

S

E

E

I

V

P

F

E

E

G

G

I

I

L

M

D

D

A

A

V

L

I

F

T

T

T

G

L

L

C

I

A

A

L

I

H

H

D

G

R

L

K

K

H

A

Q

S

-

D

-

V

-

N

-

G

-

P

-

L

L

I

N

N

S

S

R

R

T

T

G

G

S

S

I

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

S

C

E

E

L

L

F

F

S

S

R

R

V

V

E

E

D

D

L

V

L

L

K

G

L

L

P

P

R

Q

N

N

T

T

I

M

K

K

M

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

L

K

A

A

C

C

I

I

A

K

E

A

A

A

S

A

E

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

S

T

A

S

M

M

E

E

A

A

G

G

P

P

M

M

M

V

R

R

K

K

G

G

D

T

M

M

K

K

S

S

S

Q

A

P

W

W

I

I

A

L

A

A

Y

Y

E

E

R

D

S

H

N

N

V

V

L

D

V

A

G

G

L

L

S

A

A

A

G

G

L

F

R

S

G

G

R

R

S

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

H

A

A

D

M

M

L

V

E

E

Q

T

K

K

I

I

A

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

D

D

V

V

Q

A

A

A

V

V

Q

Q

R

Q

E

G

L

L

E

A

R

G

T

K

D

R

Y

R

A

A

T

T

V

I

R

-

D

-

E

-

L

-

L

-

D

E

G

Q

L

L

L

L

T

T

I

I

P

P

V

L

V

A

A

K

E

E

A

L

K

A

W

W

S

A

D

P

D

D

E

E

I

I

R

R

S

E

E

E

I

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

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

Y

R

H

H

G

G

V

V

V

I

K

T

R

S

E

A

L

D

V

V

E

R

E

A

T

S

F

L

K

E

R

R

M

M

A

A

K

P

V

L

V

V

D

D

E

R

Q

Q

N

N

A

A

G

G

D

D

P

V

L

A

Y

Y

K

R

P

P

M

M

A

A

P

P

G

N

F

F

-

D

D

D

T

S

I

I

A

A

F

F

K

L

A

A

A

A

Q

Q

A

E

L

L

V

I

F

L

E

S

G

G

R

A

Q

Q

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

I

L

L

H

H

K

R

F

R

R

R

L

R

E

E

V

F

K

K

active site: D267 (= D271), E269 (= E273), R327 (= R340), E422 (= E429), D450 (= D457), D621 (= D633)
binding 2-chloranyl-6~{H}-thieno[2,3-b]pyrrole-5-carboxylic acid: V114 (= V118), S271 (= S275), M503 (= M510), M619 (= M631), E620 (= E632), D621 (= D633)
binding magnesium ion: E422 (= E429), D450 (= D457)

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)
62% identity, 99% coverage: 8:721/724 of query aligns to 7:711/716 of 5drcA

query
sites
5drcA

G

G

G

N

L

L

Q

R

V

I

A

A

A

R

N

V

L

L

D

Y

Q

D

F

F

V

V

E

N

T

N

E

E

A

A

L

L

P

P

G

G

T

T

G

D

I

I

D

D

S

P

A

D

A

S

F

F

W

W

S

A

G

G

F

V

D

D

A

K

L

V

V

V

H

A

E

D

L

L

A

T

P

P

K

Q

N

N

R

Q

A

A

L

L

L

L

A

N

E

A

R

R

D

D

R

E

L

L

Q

Q

T

A

E

Q

L

I

D

D

N

K

W

W

H

H

R

R

A

R

N

R

P

V

G

I

P

E

V

P

R

I

D

D

L

M

R

D

A

A

Y

Y

R

R

A

Q

F

F

L

L

E

T

G

E

I

I

G

G

Y

Y

I

L

V

L

P

P

A

E

P

P

A

D

S

D

V

F

K

T

A

I

T

T

T

T

D

S

N

G

V

V

D

D

T

A

E

E

I

I

A

T

E

T

Q

T

A

A

G

G

P

P

Q

Q

L

L

V

V

V

V

P

P

L

V

S

L

N

N

Q

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

G

D

G

G

A

A

E

E

K

K

Q

G

K

P

A

T

F

Y

N

N

P

K

V

V

R

R

G

G

A

D

A

K

V

V

I

I

A

A

Y

Y

A

A

R

R

K

K

F

F

L

L

D

D

Q

D

A

S

A

V

P

P

L

L

A

S

N

S

G

G

S

S

H

F

A

G

D

D

A

A

T

T

R

G

Y

F

S

T

V

V

D

Q

G

D

G

G

K

Q

L

L

V

V

V

V

T

A

L

L

K

P

N

D

G

K

T

S

S

T

E

G

L

L

K

A

T

N

P

P

A

G

Q

Q

F

F

I

A

G

G

Y

Y

Q

T

G

G

E

A

E

A

S

E

A

S

P

P

S

T

A

S

V

V

L

L

L

L

K

I

H

N

N

H

G

G

L

L

H

H

F

I

E

E

I

I

Q

L

I

I

D

D

A

P

S

E

D

S

S

Q

I

V

G

G

R

T

T

T

D

D

A

R

A

A

H

G

V

V

K

K

D

D

V

V

V

I

V

L

E

E

A

S

A

A

V

I

S

T

T

T

I

I

I

M

D
|
D

C

F

E
|
E

D

D

S

S

V

V

A

A

A

A

V

V

D

D

A

A

D

A

D

D

K

K

V

V

L

L

L

G

Y

Y

R

R

N

N

W

W

L

L

G

G

L

L

M

N

T

K

G

G

D

D

L

L

T

A

E

A

E

A

V

V

T

-

K

-

N

-

G

-

K

-

T

-

F

-

T

-

R

R

R

V

L

L

N

N

A

R

D

D

R

R

V

N

Y

Y

T

T

A

A

A

P

N

G

G

G

T

-

A

G

P

Q

V

F

V

T

L

L

H

P

G

G

R

R

S

S

L

L

L

M

F

F

I

V

R
|
R

N

N

V

V

G

G

H

H

L

L

M

M

T

T

N

N

P

D

A

A

V

I

L

V

T

D

K

T

D

D

G

G

H

S

E

E

I

V

P

F

E

E

G

G

I

I

L

M

D

D

A

A

V

L

I

F

T

T

T

G

L

L

C

I

A

A

L

I

H

H

D

G

R

L

K

K

H

A

Q

S

-

D

-

G

-

P

-

L

L

I

N

N

S

S

R

R

T

T

G

G

S

S

I

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

S

C

E

E

L

L

F

F

S

S

R

R

V

V

E

E

D

D

L

V

L

L

K

G

L

L

P

P

R

Q

N

N

T

T

I

M

K

K

M

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

L

K

A

A

C

C

I

I

A

K

E

A

A

A

S

A

E

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

S

T

A

S

M

M

E

E

A

A

G

G

P

P

M

M

M

V

R
|
R

K

K

G

G

D
x
T

M

M

K

K

S

S

S

Q

A

P

W

W

I

I

A

L

A

A

Y

Y

E

E

R

D

S

H

N

N

V

V

L

D

V

A

G

G

L

L

S

A

A

A

G

G

L

F

R

S

G

G

R

R

S

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

H

A

A

D

M

M

L

V

E

E

Q

T

K

K

I

I

A

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

D

D

V

V

Q

A

A

A

V

V

Q

Q

R

Q

E

G

L

L

E

A

R

G

T

K

D

R

Y

R

A

A

T

T

V

I

R

-

D

-

E

-

L

-

L

-

D

E

G

Q

L

L

L

L

T

T

I

I

P

P

V

L

V

A

A

K

E

E

A

L

K

A

W

W

S

A

D

P

D

D

E

E

I

I

R

R

S

E

E

E

I

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

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

Y

R

H

H

G

G

V

V

V

I

K

T

R

S

E

A

L

D

V

V

E

R

E

A

T

S

F

L

K

E

R

R

M

M

A

A

K

P

V

L

V

V

D

D

E

R

Q

Q

N

N

A

A

G

G

D

D

P

V

L

A

Y

Y

K

R

P

P

M

M

A

A

P

P

G

N

F

F

-

D

D

D

T

S

I

I

A

A

F

F

K

L

A

A

A

A

Q

Q

A

E

L

L

V

I

F

L

E

S

G

G

R

A

Q

Q

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

I

L

L

H

H

K

R

F

R

R

R

L

R

E

E

V

F

K

K

active site: D270 (= D271), E272 (= E273), R330 (= R340), E423 (= E429), D451 (= D457), D622 (= D633)
binding (2Z)-2-hydroxy-4-(1H-indol-3-yl)-4-oxobut-2-enoic acid: R330 (= R340), E423 (= E429), G448 (= G454), L450 (= L456), D451 (= D457), M504 (= M510), W530 (= W536), M620 (= M631), D622 (= D633)
binding magnesium ion: E423 (= E429), D451 (= D457), R468 (= R474), T471 (≠ D477)

5c9rA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 3-((4-chlorophenyl)thio)propanoic acid (see paper)
62% identity, 99% coverage: 8:721/724 of query aligns to 7:712/717 of 5c9rA

query
sites
5c9rA

G

G

G

N

L

L

Q

R

V

I

A

A

A

R

N

V

L

L

D

Y

Q

D

F

F

V

V

E

N

T

N

E

E

A

A

L

L

P

P

G

G

T

T

G

D

I

I

D

D

S

P

A

D

A

S

F

F

W

W

S

A

G

G

F

V

D

D

A

K

L

V

V

V

H

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active site: D270 (= D271), E272 (= E273), R331 (= R340), E424 (= E429), D452 (= D457), D623 (= D633)
binding 3-[(4-chlorophenyl)sulfanyl]propanoic acid: V117 (= V118), E424 (= E429), D452 (= D457), M505 (= M510), W531 (= W536), M621 (= M631), D623 (= D633)
binding magnesium ion: E424 (= E429), D452 (= D457)

5cjmA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 4h-thieno[3,2-b]pyrrole-5-carboxylic acid (see paper)
62% identity, 99% coverage: 8:721/724 of query aligns to 7:706/711 of 5cjmA

query
sites
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L

I

L

A

A

N

N

W

W

L

L

Y

R

H

H

G

G

V

V

V

I

K

T

R

S

E

A

L

D

V

V

E

R

E

A

T

S

F

L

K

E

R

R

M

M

A

A

K

P

V

L

V

V

D

D

E

R

Q

Q

N

N

A

A

G

G

D

D

P

V

L

A

Y

Y

K

R

P

P

M

M

A

A

P

P

G

N

F

F

-

D

D

D

T

S

I

I

A

A

F

F

K

L

A

A

A

A

Q

Q

A

E

L

L

V

I

F

L

E

S

G

G

R

A

Q

Q

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

I

L

L

H

H

K

R

F

R

R

R

L

R

E

E

V

F

K

K

active site: D270 (= D271), E272 (= E273), R328 (= R340), E418 (= E429), D446 (= D457), D617 (= D633)
binding 4h-thieno[3,2-b]pyrole-5-carboxylic acid: V117 (= V118), S274 (= S275), M499 (= M510), E616 (= E632), D617 (= D633)
binding magnesium ion: E418 (= E429), D446 (= D457)

5cbiA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 5-chloro-2-hydroxybenzonitrile (see paper)
62% identity, 99% coverage: 8:721/724 of query aligns to 7:714/719 of 5cbiA

query
sites
5cbiA

G

G

G

N

L

L

Q

R

V

I

A

A

A

R

N

V

L

L

D

Y

Q

D

F

F

V

V

E

N

T

N

E

E

A

A

L

L

P

P

G

G

T

T

G

D

I

I

D

D

S

P

A

D

A

S

F

F

W

W

S

A

G

G

F

V

D

D

A

K

L

V

V

V

H

A

E

D

L

L

A

T

P

P

K

Q

N

N

R

Q

A

A

L

L

L
|
L

A
x
N

E

A

R

R

D
|
D

R

E

L

L

Q

Q

T

A

E

Q

L

I

D

D

N

K

W

W

H

H

R

R

A

R

N

R

P

V

G

I

P

E

V

P

R

I

D

D

L

M

R

D

A

A

Y

Y

R

R

A

Q

F

F

L

L

E

T

G

E

I

I

G

G

Y

Y

I

L

V

L

P

P

A

E

P

P

A

D

S

D

V

F

K

T

A

I

T

T

T

T

D

S

N

G

V

V

D

D

T

A

E

E

I

I

A

T

E

T

Q

T

A

A

G

G

P

P

Q

Q

L

L

V

V

V

V

P

P

L

V

S

L

N

N

Q

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

G

D

G

G

A

A

E

E

K

K

Q

G

K

P

A

T

F

Y

N

N

P

K

V

V

R

R

G

G

A

D

A

K

V

V

I

I

A

A

Y

Y

A

A

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R

K

K

F

F

L

L

D

D

Q

D

A

S

A

V

P

P

L

L

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N

S

G

G

S

S

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F

A

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D

D

A

A

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T

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G

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V

V

D

Q

G

D

G

G

K

Q

L

L

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V

V

V

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A

L

L

K

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N

D

G

K

T

S

S

T

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G

L

L

K

A

T

N

P

P

A

G

Q

Q

F

F

I

A

G

G

Y

Y

Q

T

G

G

E

A

E

A

S

E

A

S

P

P

S

T

A

S

V

V

L

L

L

L

K

I

H

N

N

H

G

G

L

L

H

H

F

I

E

E

I

I

Q

L

I

I

D

D

A

P

S

E

D

S

S

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I

V

G

G

R

T

T

T

D

D

A

R

A

A

H

G

V

V

K

K

D

D

V

V

V

I

V

L

E

E

A

S

A

A

V

I

S

T

T

T

I

I

I

M

D
|
D

C

F

E
|
E

D

D

S

S

V

V

A

A

A

A

V

V

D

D

A

A

D

A

D

D

K

K

V

V

L

L

L

G

Y

Y

R

R

N

N

W

W

L

L

G

G

L

L

M

N

T

K

G

G

D

D

L

L

T

A

E

A

E

A

V

V

T

-

K

-

N

-

G

-

K

-

T

-

F

-

T

D

R

R

R

V

L

L

N

N

A

R

D

D

R

R

V

N

Y

Y

T

T

A

A

A

P

N

G

G

G

T

-

A

G

P

Q

V

F

V

T

L

L

H

P

G

G

R

R

S

S

L

L

L

M

F

F

I

V

R
|
R

N

N

V

V

G

G

H

H

L

L

M

M

T

T

N

N

P

D

A

A

V

I

L

V

T

D

K

T

D

D

G

G

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I

V

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E

E

G

G

I

I

L

M

D

D

A

A

V

L

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T

G

L

L

C

I

A

A

L

I

H

H

D

G

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L

K

K

H

A

Q

S

-

D

-

V

-

N

-

G

-

P

-

L

L

I

N

N

S

S

R

R

T

T

G

G

S

S

I

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

S

C

E

E

L

L

F

F

S

S

R

R

V

V

E

E

D

D

L

V

L

L

K

G

L

L

P

P

R

Q

N

N

T

T

I

M

K

K

M

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

L

K

A

A

C

C

I

I

A

K

E

A

A

A

S

A

E

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

S

T

A

S

M

M

E

E

A

A

G

G

P

P

M

M

M

V

R

R

K

K

G

G

D

T

M

M

K

K

S

S

S

Q

A

P

W

W

I

I

A

L

A

A

Y

Y

E

E

R

D

S

H

N

N

V

V

L

D

V

A

G

G

L

L

S

A

A

A

G

G

L

F

R

S

G

G

R

R

S

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

H

A

A

D

M

M

L

V

E

E

Q

T

K

K

I

I

A

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

D

D

V

V

Q

A

A

A

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V

Q

Q

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Q

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G

L

L

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A

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T

K

D

R

Y

R

A

A

T

T

V

I

R

-

D

-

E

-

L

-

L

-

D

E

G

Q

L

L

L

L

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T

I

I

P

P

V

L

V

A

A

K

E

E

A

L

K

A

W

W

S

A

D

P

D

D

E

E

I

I

R

R

S

E

E

E

I

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
x
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

Y

R

H

H

G

G

V

V

V

I

K

T

R

S

E

A

L

D

V

V

E

R

E

A

T

S

F

L

K

E

R

R

M

M

A

A

K

P

V

L

V

V

D

D

E

R

Q

Q

N

N

A

A

G

G

D

D

P

V

L

A

Y

Y

K

R

P

P

M

M

A

A

P

P

G

N

F

F

-

D

D

D

T

S

I

I

A

A

F

F

K

L

A

A

A

A

Q

Q

A

E

L

L

V

I

F

L

E

S

G

G

R

A

Q

Q

Q

Q

P

P

S

N

G

G

Y

Y

T

T

E

E

P

P

L

I

L

L

H

H

K

R

F

R

R

R

L

R

E

E

V

F

K

K

active site: D270 (= D271), E272 (= E273), R331 (= R340), E426 (= E429), D454 (= D457), D625 (= D633)
binding 5-chloro-2-hydroxybenzonitrile: L53 (= L54), N54 (≠ A55), D57 (= D58), F125 (≠ Y126), Y138 (= Y139), D139 (= D140), Y142 (= Y143), M507 (= M510), W533 (= W536), P535 (= P538), A611 (≠ C619), M623 (= M631), M623 (= M631), E624 (= E632), D625 (= D633)
binding magnesium ion: E426 (= E429), D454 (= D457)

5cbjA Crystal structure of mycobacterium tuberculosis malate synthase in complex with 3-(phenylthio)acrylic acid (see paper)
62% identity, 99% coverage: 8:721/724 of query aligns to 7:704/709 of 5cbjA

query
sites
5cbjA

G

G

G

N

L

L

Q

R

V

I

A

A

A

R

N

V

L

L

D

Y

Q

D

F

F

V

V

E

N

T

N

E

E

A

A

L

L

P

P

G

G

T

T

G

D

I

I

D

D

S

P

A

D

A

S

F

F

W

W

S

A

G

G

F

V

D

D

A

K

L

V

V

V

H

A

E

D

L

L

A

T

P

P

K

Q

N

N

R

Q

A

A

L

L

L

L

A

N

E

A

R

R

D

D

R

E

L

L

Q

Q

T

A

E

Q

L

I

D

D

N

K

W

W

H

H

R

R

A

R

N

-

P

-

G

-

P

-

V

-

R

R

D

D

L

M

R

D

A

A

Y

Y

R

R

A

Q

F

F

L

L

E

T

G

E

I

I

G

G

Y

Y

I

L

V

L

P

P

A

E

P

P

A

D

S

D

V

F

K

T

A

I

T

T

T

T

D

S

N

G

V

V

D

D

T

A

E

E

I

I

A

T

E

T

Q

T

A

A

G

G

P

P

Q

Q

L

L

V
|
V

V

V

P

P

L

V

S

L

N

N

Q

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

G

D

G

G

A

A

E

E

K

K

Q

G

K

P

A

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F

Y

N

N

P

K

V

V

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R

G

G

A

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A

K

V

V

I

I

A

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Y

A

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K

K

F

F

L

L

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D

Q

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P

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L

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D

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L

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P

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F

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G

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A

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A

S

P

P

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A

S

V

V

L

L

L

L

K

I

H

N

N

H

G

G

L

L

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H

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L

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I

I

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M

D
|
D

C

F

E
|
E

D

D

S

S

V

V

A

A

A

A

V

V

D

D

A

A

D

A

D

D

K

K

V

V

L

L

L

G

Y

Y

R

R

N

N

W

W

L

L

G

G

L

L

M

N

T

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G

G

D

D

L

L

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A

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A

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K

-

N

-

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L

L

N

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G

G

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A

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L

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S

L

L

L

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F

F

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R
|
R

N

N

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V

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G

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H

L

L

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M

T

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N

N

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L

L

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K

M

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G

G

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I

M

M

D

D

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|
E

E

E

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R

R

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V

N

N

L

L

L

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A

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C

C

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E

A

A

A

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A

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D

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R

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V

A

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F

F

I

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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

S

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A

S

M

M

E

E

A

A

G

G

P

P

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M

M

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R

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K

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G

G

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M

M

K

K

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active site: D265 (= D271), E267 (= E273), R323 (= R340), E416 (= E429), D444 (= D457), D615 (= D633)
binding (2E)-3-(phenylsulfanyl)prop-2-enoic acid: V112 (= V118), M497 (= M510), W523 (= W536), P525 (= P538), M613 (= M631), E614 (= E632), D615 (= D633)
binding magnesium ion: E416 (= E429), D444 (= D457)

Query Sequence

>BPHYT_RS09815 BPHYT_RS09815 malate synthase
MTQMNTRGGLQVAANLDQFVETEALPGTGIDSAAFWSGFDALVHELAPKNRALLAERDRL
QTELDNWHRANPGPVRDLRAYRAFLEGIGYIVPAPASVKATTDNVDTEIAEQAGPQLVVP
LSNQRYALNAANARWGSLYDALYGTDAIPETGGAEKQKAFNPVRGAAVIAYARKFLDQAA
PLANGSHADATRYSVDGGKLVVTLKNGTSELKTPAQFIGYQGEESAPSAVLLKHNGLHFE
IQIDASDSIGRTDAAHVKDVVVEAAVSTIIDCEDSVAAVDADDKVLLYRNWLGLMTGDLT
EEVTKNGKTFTRRLNADRVYTAANGTAPVVLHGRSLLFIRNVGHLMTNPAVLTKDGHEIP
EGILDAVITTLCALHDRKHQLNSRTGSIYIVKPKMHGPAEVAFASELFSRVEDLLKLPRN
TIKMGIMDEERRTSVNLLACIAEASERVAFINTGFLDRTGDEMHSAMEAGPMMRKGDMKS
SAWIAAYERSNVLVGLSAGLRGRSQIGKGMWAMPDLMHAMLEQKIAHPKAGANTAWVPSP
TAATLHALHYHQVDVQAVQRELERTDYATVRDELLDGLLTIPVVAEAKWSDDEIRSEIDN
NAQGILGYVVRWIDQGVGCSKVPDIHDVGLMEDRATLRISSQHIANWLYHGVVKRELVEE
TFKRMAKVVDEQNAGDPLYKPMAPGFDTIAFKAAQALVFEGRQQPSGYTEPLLHKFRLEV
KKEV

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