SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_011782448.1 NCBI__GCF_000015305.1:WP_011782448.1 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)

P9WNH5 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase; 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase; HOPDA hydrolase; Meta-cleavage product hydrolase; MCP hydrolase; EC 3.7.1.17; EC 3.7.1.8 from Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) (see paper)
77% identity, 96% coverage: 12:295/295 of query aligns to 5:290/291 of P9WNH5

query
sites
P9WNH5

Q

E

E

E

I

L

T

T

F

F

E

E

S

S

T

T

S

S

R

R

F

F

A

A

Q

E

V

V

R

D

E

V

D

D

-

G

-

P

M

L

R

K

L

L

H

H

Y

Y

H

H

E

E

A

A

G

G

D

V

P

G

E

N

S

D

P

Q

T

T

V

V

L

L

H

H

G

G

P

P

G

G

A

A

S

A

S

S

W

W

S

T

N

N

F

F

G

S

K

R

N

N

I

I

P

A

V

V

L

L

A

A

E

R

H

H

F

F

H

H

V

V

L

L

A

A

V

V

D

D

Q

Q

P

P

G

G

Y

Y

G

G

H

H

S

S

D

D

K

K

H

R

T

A

E

E

H

H

E

G

Q

Q

Y

F

N

N

R

R

Y

Y

S

A

A

A

T

M

A

A

L

L

L

K

N

G

L

L

F

F

D

D

Y

Q

L

L

G

G

I

L

E

G

R

R

A

V

A

P

L

L

V

V

G

G

N

N

S
|
S

L

L

G

G

T

T

A

A

V

V

R

R

F

F

A

A

L

L

D

D

N

Y

G

P

K

A

R

R

A

A

G

G

K

R

L

L

V

V

L

L

M

M

G

G

P

P

G

G

L

L

S

S

V

I

N

N

L

L

F

F

S

A

P

P

D

D

P

P

T

T

E

E

G

G

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K

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L

L

G

S

K

K

F

F

A

S

A

V

E

A

P

P

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T

R

R

E

E

N

N

I

L

E

E

K

A

F

F

L

L

R

R

I

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M

M

V

V

F

Y

D

D

Q

K

N

N

M

L

I

I

T

T

P

P

E

E

L

L

V

V

E

D

E

Q

R

R

F

F

Q

A

I

L

A

A

S

S

T

T

P

P

E

E

S

S

L

L

A

T

A

A

T

T

K

R

A

A

M

M

G

G

K

K

S

S

F

F

A

A

G

G

A

A

D

D

F

F

E

E

L

A

G

G

M

M

W

W

R

R

D

E

V

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Y

Y

K

R

L

L

R

R

Q

Q

R

P

V

V

L

L

I

I

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W

G

G

R

R

E

E

D

D

R

R

V

V

N

N

P

P

L

L

D

D

G

G

A

A

L

L

V

V

A

A

L

L

K

K

Q

T

I

I

P

P

R

R

V

A

Q

Q

L

L

H

H

V

V

F

F

G

G

Q

Q

C

C

G

G

H

H

W

W

A

V

Q

Q

L

V

E

E

K

K

F

F

D

D

E

E

F

F

N

N

K

K

L

L

T

T

I

I

D

E

F

F

L

L

G

G

S114 (= S119) mutation to A: Reduces the hydrolase activity.

7zm4A Crystal structure of hsad from mycobacterium tuberculosis in complex with cyclipostin-like inhibitor cyc31 (see paper)
77% identity, 96% coverage: 14:295/295 of query aligns to 1:284/284 of 7zm4A

query
sites
7zm4A

I

L

T

T

F

F

E

E

S

S

T

T

S

S

R

R

F

F

A

A

Q

E

V

V

R

D

E

V

D

D

-

G

-

P

M

L

R

K

L

L

H

H

Y

Y

H

H

E

E

A

A

G

G

D

V

P

G

E

N

S

D

P

Q

T

T

V

V

L

L

H

H

G
|
G

G

G

P

P

G

G

A

A

S

A

S

S

W

W

S

T

N

N

F

F

G

S

K

R

N

N

I

I

P

A

V

V

L

L

A

A

E

R

H

H

F

F

H

H

V

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A

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D

D

Q

Q

P

P

G

G

Y

Y

G

G

H

H

S

S

D

D

K

K

H

R

T

A

E

E

H

H

E

G

Q

Q

Y

F

N

N

R

R

Y

Y

S

A

A

A

T

M

A

A

L

L

L

K

N

G

L

L

F

F

D

D

Y

Q

L

L

G

G

I

L

E

G

R

R

A

V

A

P

L

L

V

V

G

G

N

N

S
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S

L
|
L

G

G

T

T

A

A

V

V

R

R

F

F

A

A

L

L

D

D

N

Y

G

P

K

A

R

R

A

A

G

G

K

R

L

L

V

V

L

L

M

M

G

G

P

P

G

G

L

L

S

S

V

I

N

N

L

L

F

F

S

A

P

P

D

D

P

P

T

T

E

E

G

G

V

V

K

K

L

R

L

L

G

S

K

K

F

F

A
x
S

A

V

E

A

P

P

T

T

R

R

E

E

N

N

I

L

E

E

K

A

F

F

L

L

R

R

I

V

M

M

V

V

F

Y

D

D

Q

K

N

N

M

L

I

I

T

T

P

P

E

E

L

L

V

V

E

D

E

Q

R

R

F

F

Q

A

I

L

A

A

S

S

T

T

P

P

E

E

S

S

L

L

A

T

A

A

T

T

K

R

A

A

M

M

G

G

K

K

S

S

F

F

A

A

G

G

A

A

D

D

F

F

E

E

L

A

G

G

M

M

W

W

R

R

D

E

V

V

Y

Y

K

R

L

L

R

R

Q

Q

R

P

V

V

L

L

I

I

W

W

G

G

R

R

E

E

D

D

R

R

V

V

N

N

P

P

L

L

D

D

G

G

A

A

L

L

V

V

A

A

L

L

K

K

Q

T

I

I

P

P

R

R

V

A

Q

Q

L

L

H

H

V

V

F

F

G

G

Q

Q

C

C

G

G

H
|
H

W

W

A

V

Q

Q

L

V

E

E

K

K

F

F

D

D

E

E

F

F

N

N

K

K

L

L

T

T

I

I

D

E

F

F

L

L

G

G

binding undecyl dihydrogen phosphate: G38 (= G49), G39 (= G50), S108 (= S119), L109 (= L120), S156 (≠ A167), H263 (= H274)

7zm3A Crystal structure of hsad from mycobacterium tuberculosis in complex with cyclipostin-like inhibitor cyc17 (see paper)
77% identity, 96% coverage: 14:295/295 of query aligns to 1:284/284 of 7zm3A

query
sites
7zm3A

I

L

T

T

F

F

E

E

S

S

T

T

S

S

R

R

F

F

A

A

Q

E

V

V

R

D

E

V

D

D

-

G

-

P

M

L

R

K

L

L

H

H

Y

Y

H

H

E

E

A

A

G

G

D

V

P

G

E

N

S

D

P

Q

T

T

V

V

L

L

H

H

G

G

G
|
G

G

G

P

P

G

G

A

A

S

A

S

S

W

W

S

T

N

N

F

F

G

S

K

R

N

N

I

I

P

A

V

V

L

L

A

A

E

R

H

H

F

F

H

H

V

V

L

L

A

A

V

V

D

D

Q

Q

P

P

G

G

Y

Y

G

G

H

H

S

S

D

D

K

K

H

R

T

A

E

E

H

H

E

G

Q

Q

Y

F

N

N

R

R

Y

Y

S

A

A

A

T

M

A

A

L

L

L

K

N

G

L

L

F

F

D

D

Y

Q

L

L

G

G

I

L

E

G

R

R

A

V

A

P

L

L

V

V

G

G

N

N

S
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S

L
|
L

G

G

T

T

A

A

V

V

R

R

F

F

A

A

L

L

D

D

N

Y

G

P

K

A

R

R

A

A

G

G

K

R

L

L

V

V

L

L

M

M

G

G

P

P

G

G

L

L

S

S

V

I

N

N

L

L

F

F

S

A

P

P

D

D

P

P

T

T

E

E

G

G

V

V

K

K

L

R

L

L

G

S

K

K

F

F

A

S

A

V

E

A

P

P

T

T

R

R

E

E

N

N

I

L

E

E

K

A

F

F

L

L

R

R

I

V

M

M

V

V

F

Y

D

D

Q

K

N

N

M

L

I

I

T

T

P

P

E

E

L

L

V

V

E

D

E

Q

R

R

F

F

Q

A

I

L

A

A

S

S

T

T

P

P

E

E

S

S

L

L

A

T

A

A

T

T

K

R

A

A

M

M

G

G

K

K

S

S

F

F

A

A

G

G

A

A

D

D

F

F

E

E

L

A

G

G

M

M

W

W

R

R

D

E

V

V

Y

Y

K

R

L

L

R

R

Q

Q

R

P

V

V

L

L

I

I

W

W

G

G

R

R

E

E

D

D

R

R

V

V

N

N

P

P

L

L

D

D

G

G

A

A

L

L

V

V

A

A

L

L

K

K

Q

T

I

I

P

P

R

R

V

A

Q

Q

L

L

H

H

V

V

F

F

G

G

Q

Q

C

C

G

G

H
|
H

W

W

A

V

Q

Q

L

V

E

E

K

K

F

F

D

D

E

E

F

F

N

N

K

K

L

L

T

T

I

I

D

E

F

F

L

L

G

G

binding hexadecyl dihydrogen phosphate: G39 (= G50), S108 (= S119), L109 (= L120), H263 (= H274)

7zm2A Crystal structure of hsad from mycobacterium tuberculosis in complex with cyclophostin-like inhibitor cyc8b (see paper)
77% identity, 96% coverage: 14:295/295 of query aligns to 1:284/284 of 7zm2A

query
sites
7zm2A

I

L

T

T

F

F

E

E

S

S

T

T

S

S

R

R

F

F

A

A

Q

E

V

V

R

D

E

V

D

D

-

G

-

P

M

L

R

K

L

L

H

H

Y

Y

H

H

E

E

A

A

G

G

D

V

P

G

E

N

S

D

P

Q

T

T

V

V

L

L

H

H

G

G

G
|
G

G

G

P

P

G

G

A

A

S

A

S

S

W

W

S

T

N

N

F

F

G

S

K

R

N

N

I

I

P

A

V

V

L

L

A

A

E

R

H

H

F

F

H

H

V

V

L

L

A

A

V

V

D

D

Q

Q

P

P

G

G

Y

Y

G

G

H

H

S

S

D

D

K

K

H

R

T

A

E

E

H

H

E

G

Q

Q

Y

F

N

N

R

R

Y

Y

S

A

A

A

T

M

A

A

L

L

L

K

N

G

L

L

F

F

D

D

Y

Q

L

L

G

G

I

L

E

G

R

R

A

V

A

P

L

L

V

V

G

G

N

N

S
|
S

L
|
L

G

G

T

T

A

A

V

V

R

R

F

F

A

A

L

L

D

D

N

Y

G

P

K

A

R

R

A

A

G

G

K

R

L

L

V

V

L

L

M

M

G

G

P

P

G

G

L

L

S

S

V

I

N

N

L

L

F

F

S

A

P

P

D

D

P

P

T

T

E

E

G

G

V

V

K

K

L

R

L

L

G

S

K

K

F

F

A

S

A

V

E

A

P

P

T

T

R

R

E

E

N

N

I

L

E

E

K

A

F

F

L

L

R

R

I

V

M

M

V

V

F

Y

D

D

Q

K

N

N

M

L

I

I

T

T

P

P

E

E

L

L

V

V

E

D

E

Q

R

R

F

F

Q

A

I

L

A

A

S

S

T

T

P

P

E

E

S

S

L

L

A

T

A

A

T

T

K

R

A

A

M

M

G

G

K

K

S

S

F

F

A

A

G

G

A

A

D

D

F

F

E

E

L

A

G

G

M

M

W

W

R

R

D

E

V

V

Y

Y

K

R

L

L

R

R

Q

Q

R

P

V

V

L

L

I

I

W

W

G

G

R

R

E

E

D

D

R

R

V

V

N

N

P

P

L

L

D

D

G

G

A

A

L

L

V

V

A

A

L

L

K

K

Q

T

I

I

P

P

R

R

V

A

Q

Q

L

L

H

H

V

V

F

F

G

G

Q

Q

C

C

G

G

H
|
H

W

W

A

V

Q

Q

L

V

E

E

K

K

F

F

D

D

E

E

F

F

N

N

K

K

L

L

T

T

I

I

D

E

F

F

L

L

G

G

binding methoxy-[(3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]pentadecyl]phosphinic acid: G39 (= G50), S108 (= S119), L109 (= L120), H263 (= H274)

7zm1A Crystal structure of hsad from mycobacterium tuberculosis in complex with cyclophostin-like inhibitor cyc7b (see paper)
77% identity, 96% coverage: 14:295/295 of query aligns to 1:284/284 of 7zm1A

query
sites
7zm1A

I

L

T

T

F

F

E

E

S

S

T

T

S

S

R

R

F

F

A

A

Q

E

V

V

R

D

E

V

D

D

-

G

-

P

M

L

R

K

L

L

H

H

Y

Y

H

H

E

E

A

A

G

G

D

V

P

G

E

N

S

D

P

Q

T

T

V

V

L

L

H

H

G
|
G

G

G

P

P

G

G

A

A

S

A

S

S

W

W

S

T

N

N

F

F

G

S

K

R

N

N

I

I

P

A

V

V

L

L

A

A

E

R

H

H

F

F

H

H

V

V

L

L

A

A

V

V

D

D

Q

Q

P

P

G

G

Y

Y

G

G

H

H

S

S

D

D

K

K

H

R

T

A

E

E

H

H

E

G

Q

Q

Y

F

N

N

R

R

Y

Y

S

A

A

A

T

M

A

A

L

L

L

K

N

G

L

L

F

F

D

D

Y

Q

L

L

G

G

I

L

E

G

R

R

A

V

A

P

L

L

V

V

G

G

N

N

S
|
S

L
|
L

G

G

T

T

A

A

V

V

R

R

F

F

A

A

L

L

D

D

N

Y

G

P

K

A

R

R

A

A

G

G

K

R

L

L

V

V

L

L

M

M

G

G

P

P

G
|
G

G

G

L

L

S

S

V

I

N

N

L

L

F

F

S

A

P

P

D

D

P

P

T

T

E

E

G

G

V

V

K

K

L

R

L

L

G

S

K

K

F

F

A
x
S

A

V

E

A

P

P

T

T

R

R

E

E

N

N

I

L

E

E

K

A

F

F

L

L

R

R

I

V

M

M

V

V

F

Y

D

D

Q

K

N

N

M

L

I

I

T

T

P

P

E

E

L

L

V

V

E

D

E

Q

R

R

F

F

Q

A

I

L

A

A

S

S

T

T

P

P

E

E

S

S

L

L

A

T

A

A

T

T

K

R

A

A

M

M

G

G

K

K

S

S

F
|
F

A

A

G

G

A

A

D

D

F

F

E

E

L

A

G

G

M

M

W

W

R

R

D

E

V

V

Y

Y

K

R

L

L

R

R

Q

Q

R

P

V

V

L

L

I

I

W

W

G

G

R

R

E

E

D

D

R

R

V

V

N

N

P

P

L

L

D

D

G

G

A

A

L

L

V

V

A

A

L

L

K

K

Q

T

I

I

P

P

R

R

V

A

Q

Q

L

L

H

H

V

V

F

F

G

G

Q

Q

C

C

G

G

H
|
H

W

W

A

V

Q

Q

L

V

E

E

K

K

F

F

D

D

E

E

F

F

N

N

K

K

L

L

T

T

I

I

D

E

F

F

L

L

G

G

binding methoxy-[(~{E},3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]tridec-11-enyl]phosphinous acid: G38 (= G49), G39 (= G50), S108 (= S119), L109 (= L120), G134 (= G145), S156 (≠ A167), F206 (= F217), H263 (= H274)

5jzsB Hsad bound to 3,5-dichloro-4-hydroxybenzoic acid (see paper)
77% identity, 96% coverage: 14:295/295 of query aligns to 1:284/284 of 5jzsB

query
sites
5jzsB

I

L

T

T

F

F

E

E

S

S

T

T

S

S

R

R

F

F

A

A

Q

E

V

V

R

D

E

V

D

D

-

G

-

P

M

L

R

K

L

L

H

H

Y

Y

H

H

E

E

A

A

G

G

D

V

P

G

E

N

S

D

P

Q

T

T

V

V

L

L

H

H

G

G

G
|
G

P

P

G
|
G

A

A

S

A

S

S

W

W

S

T

N

N

F

F

G

S

K

R

N

N

I

I

P

A

V

V

L

L

A

A

E

R

H

H

F

F

H

H

V

V

L

L

A

A

V

V

D

D

Q

Q

P

P

G

G

Y

Y

G

G

H

H

S

S

D

D

K

K

H

R

T

A

E

E

H

H

E

G

Q

Q

Y

F

N

N

R

R

Y

Y

S

A

A

A

T

M

A

A

L

L

L

K

N

G

L

L

F

F

D

D

Y

Q

L

L

G

G

I

L

E

G

R

R

A

V

A

P

L

L

V

V

G

G

N
|
N

S
|
S

L
|
L

G

G

T

T

A

A

V

V

R

R

F

F

A

A

L

L

D

D

N

Y

G

P

K

A

R

R

A

A

G

G

K

R

L

L

V

V

L

L

M

M

G

G

P

P

G

G

L

L

S

S

V

I

N

N

L

L

F

F

S

A

P

P

D

D

P

P

T

T

E

E

G
|
G

V
|
V

K

K

L

R

L
|
L

G

S

K

K

F

F

A

S

A

V

E

A

P

P

T

T

R

R

E

E

N

N

I

L

E

E

K

A

F

F

L

L

R

R

I

V

M

M

V

V

F

Y

D

D

Q

K

N

N

M

L

I

I

T

T

P

P

E

E

L

L

V

V

E

D

E

Q

R
|
R

F

F

Q

A

I

L

A

A

S

S

T

T

P

P

E

E

S

S

L

L

A

T

A

A

T

T

K

R

A

A

M

M

G

G

K

K

S

S

F

F

A

A

G

G

A

A

D

D

F

F

E

E

L

A

G

G

M

M

W

W

R

R

D

E

V

V

Y

Y

K

R

L

L

R

R

Q

Q

R

P

V

V

L

L

I

I

W

W

G

G

R

R

E

E

D
|
D

R

R

V
|
V

N

N

P

P

L

L

D

D

G

G

A

A

L

L

V

V

A

A

L

L

K

K

Q

T

I

I

P

P

R

R

V

A

Q

Q

L

L

H

H

V

V

F

F

G

G

Q

Q

C

C

G

G

H
|
H

W
|
W

A

V

Q

Q

L

V

E

E

K

K

F

F

D

D

E

E

F

F

N

N

K

K

L

L

T

T

I

I

D

E

F

F

L

L

G

G

active site: G39 (= G50), G40 (= G51), G42 (= G53), N107 (= N118), S108 (= S119), L109 (= L120), R186 (= R197), D235 (= D246), H263 (= H274), W264 (= W275)
binding 3,5-dichloro-4-hydroxybenzoic acid: G39 (= G50), S108 (= S119), G148 (= G159), V149 (= V160), L152 (= L163), V237 (= V248)

5jz9A Crystal structure of hsad bound to 3,5-dichloro-4- hydroxybenzenesulphonic acid (see paper)
77% identity, 96% coverage: 14:295/295 of query aligns to 1:284/284 of 5jz9A

query
sites
5jz9A

I

L

T

T

F

F

E

E

S

S

T

T

S

S

R

R

F

F

A

A

Q

E

V

V

R

D

E

V

D

D

-

G

-

P

M

L

R

K

L

L

H

H

Y

Y

H

H

E

E

A

A

G

G

D

V

P

G

E

N

S

D

P

Q

T

T

V

V

L

L

H

H

G
|
G

P

P

G
|
G

A

A

S

A

S

S

W

W

S

T

N

N

F

F

G

S

K

R

N

N

I

I

P

A

V

V

L

L

A

A

E

R

H

H

F

F

H

H

V

V

L

L

A

A

V

V

D

D

Q

Q

P

P

G

G

Y

Y

G

G

H

H

S

S

D

D

K

K

H

R

T

A

E

E

H

H

E

G

Q

Q

Y

F

N

N

R

R

Y

Y

S

A

A

A

T

M

A

A

L

L

L

K

N

G

L

L

F

F

D

D

Y

Q

L

L

G

G

I

L

E

G

R

R

A

V

A

P

L

L

V

V

G

G

N
|
N

S
|
S

L
|
L

G

G

T

T

A

A

V

V

R

R

F

F

A

A

L

L

D

D

N

Y

G

P

K

A

R

R

A

A

G

G

K

R

L

L

V

V

L

L

M

M

G

G

P

P

G

G

L

L

S

S

V

I

N

N

L

L

F

F

S

A

P

P

D

D

P

P

T

T

E

E

G
|
G

V

V

K

K

L

R

L
|
L

G

S

K

K

F

F

A

S

A

V

E

A

P

P

T

T

R

R

E

E

N

N

I

L

E

E

K

A

F
|
F

L

L

R

R

I

V

M
|
M

V

V

F

Y

D

D

Q

K

N

N

M

L

I

I

T

T

P

P

E

E

L

L

V

V

E

D

E

Q

R
|
R

F

F

Q

A

I

L

A

A

S

S

T

T

P

P

E

E

S

S

L

L

A

T

A

A

T

T

K

R

A

A

M

M

G

G

K

K

S

S

F

F

A

A

G

G

A

A

D

D

F

F

E

E

L

A

G

G

M

M

W

W

R

R

D

E

V

V

Y

Y

K

R

L

L

R

R

Q

Q

R

P

V

V

L

L

I

I

W

W

G

G

R

R

E

E

D
|
D

R

R

V
|
V

N

N

P

P

L

L

D

D

G

G

A

A

L

L

V

V

A

A

L

L

K

K

Q

T

I

I

P

P

R

R

V

A

Q

Q

L

L

H

H

V

V

F

F

G

G

Q

Q

C

C

G

G

H
|
H

W
|
W

A

V

Q

Q

L

V

E

E

K

K

F

F

D

D

E

E

F

F

N

N

K

K

L

L

T

T

I

I

D

E

F

F

L

L

G

G

active site: G39 (= G50), G40 (= G51), G42 (= G53), N107 (= N118), S108 (= S119), L109 (= L120), R186 (= R197), D235 (= D246), H263 (= H274), W264 (= W275)
binding 3,5-dichloro-4-hydroxybenzene-1-sulfonic acid: G38 (= G49), G39 (= G50), G40 (= G51), S108 (= S119), G148 (= G159), L152 (= L163), F167 (= F178), M171 (= M182), V237 (= V248), H263 (= H274), W264 (= W275)

2wugA Crystal structure of s114a mutant of hsad from mycobacterium tuberculosis in complex with hopda (see paper)
77% identity, 95% coverage: 14:294/295 of query aligns to 1:283/283 of 2wugA

query
sites
2wugA

I

L

T

T

F

F

E

E

S

S

T

T

S

S

R

R

F

F

A

A

Q

E

V

V

R

D

E

V

D

D

-

G

-

P

M

L

R

K

L

L

H

H

Y

Y

H

H

E

E

A

A

G

G

D

V

P

G

E

N

S

D

P

Q

T

T

V

V

L

L

H

H

G
|
G

P

P

G
|
G

A

A

S

A

S

S

W

W

S

T

N

N

F

F

G

S

K

R

N

N

I

I

P

A

V

V

L

L

A

A

E

R

H

H

F

F

H

H

V

V

L

L

A

A

V

V

D

D

Q

Q

P

P

G

G

Y

Y

G

G

H

H

S

S

D

D

K

K

H

R

T

A

E

E

H

H

E

G

Q

Q

Y

F

N

N

R

R

Y

Y

S

A

A

A

T

M

A

A

L

L

L

K

N

G

L

L

F

F

D

D

Y

Q

L

L

G

G

I

L

E

G

R

R

A

V

A

P

L

L

V

V

G

G

N
|
N

S
x
A

L
|
L

G

G

T

T

A

A

V

V

R

R

F

F

A

A

L

L

D

D

N

Y

G

P

K

A

R

R

A

A

G

G

K

R

L

L

V

V

L

L

M

M

G

G

P

P

G

G

L

L

S

S

V

I

N

N

L

L

F

F

S

A

P

P

D

D

P

P

T

T

E

E

G

G

V

V

K

K

L

R

L

L

G

S

K

K

F

F

A

S

A

V

E

A

P

P

T

T

R

R

E

E

N

N

I

L

E

E

K

A

F

F

L

L

R

R

I

V

M

M

V

V

F

Y

D

D

Q

K

N

N

M

L

I

I

T

T

P

P

E

E

L

L

V

V

E

D

E

Q

R
|
R

F

F

Q

A

I

L

A

A

S

S

T

T

P

P

E

E

S

S

L

L

A

T

A

A

T

T

K

R

A

A

M
|
M

G

G

K

K

S

S

F

F

A

A

G

G

A

A

D

D

F

F

E

E

L

A

G

G

M

M

W

W

R

R

D

E

V

V

Y

Y

K

R

L

L

R

R

Q

Q

R

P

V

V

L

L

I

I

W

W

G

G

R

R

E

E

D
|
D

R

R

V

V

N

N

P

P

L

L

D

D

G

G

A

A

L

L

V

V

A

A

L

L

K

K

Q

T

I

I

P

P

R

R

V

A

Q

Q

L

L

H

H

V

V

F

F

G

G

Q

Q

C

C

G

G

H
|
H

W
|
W

A

V

Q

Q

L

V

E

E

K

K

F

F

D

D

E

E

F

F

N

N

K

K

L

L

T

T

I

I

D

E

F

F

L

L

G

G

active site: G39 (= G50), G40 (= G51), G42 (= G53), N107 (= N118), A108 (≠ S119), L109 (= L120), R186 (= R197), D235 (= D246), H263 (= H274), W264 (= W275)
binding (3e)-2,6-dioxo-6-phenylhex-3-enoate: G38 (= G49), G39 (= G50), G40 (= G51), A108 (≠ S119), L109 (= L120), M202 (= M213), H263 (= H274), W264 (= W275)

5jzbA Crystal structure of hsad bound to 3,5-dichlorobenzene sulphonamide (see paper)
77% identity, 95% coverage: 14:293/295 of query aligns to 1:282/282 of 5jzbA

query
sites
5jzbA

I

L

T

T

F

F

E

E

S

S

T

T

S

S

R

R

F

F

A

A

Q

E

V

V

R

D

E

V

D

D

-

G

-

P

M

L

R

K

L

L

H

H

Y

Y

H

H

E

E

A

A

G

G

D

V

P

G

E

N

S

D

P

Q

T

T

V

V

L

L

H

H

G

G

G
|
G

P

P

G
|
G

A

A

S

A

S

S

W

W

S

T

N

N

F

F

G

S

K

R

N

N

I

I

P

A

V

V

L

L

A

A

E

R

H

H

F

F

H

H

V

V

L

L

A

A

V

V

D

D

Q

Q

P

P

G

G

Y

Y

G

G

H

H

S

S

D

D

K

K

H

R

T

A

E

E

H

H

E

G

Q

Q

Y

F

N

N

R

R

Y

Y

S

A

A

A

T

M

A

A

L

L

L

K

N

G

L

L

F

F

D

D

Y

Q

L

L

G

G

I

L

E

G

R

R

A

V

A

P

L

L

V

V

G

G

N
|
N

S
|
S

L
|
L

G

G

T

T

A

A

V

V

R

R

F

F

A

A

L

L

D

D

N

Y

G

P

K

A

R

R

A

A

G

G

K

R

L

L

V

V

L

L

M

M

G

G

P

P

G
|
G

G

G

L

L

S

S

V

I

N

N

L

L

F

F

S

A

P

P

D

D

P

P

T

T

E

E

G

G

V

V

K

K

L

R

L
|
L

G

S

K

K

F

F

A

S

A

V

E

A

P

P

T

T

R

R

E

E

N

N

I

L

E

E

K

A

F

F

L

L

R

R

I

V

M

M

V

V

F

Y

D

D

Q

K

N

N

M

L

I

I

T

T

P

P

E

E

L

L

V

V

E

D

E

Q

R
|
R

F

F

Q

A

I

L

A

A

S

S

T

T

P

P

E

E

S

S

L

L

A

T

A

A

T

T

K

R

A

A

M

M

G

G

K

K

S

S

F

F

A

A

G

G

A

A

D

D

F

F

E

E

L

A

G

G

M

M

W

W

R

R

D

E

V

V

Y

Y

K

R

L

L

R

R

Q

Q

R

P

V

V

L

L

I

I

W

W

G

G

R

R

E

E

D
|
D

R

R

V

V

N
|
N

P

P

L

L

D

D

G

G

A

A

L

L

V

V

A

A

L

L

K

K

Q

T

I

I

P

P

R

R

V

A

Q

Q

L

L

H

H

V

V

F

F

G

G

Q

Q

C

C

G

G

H
|
H

W
|
W

A

V

Q

Q

L

V

E

E

K

K

F

F

D

D

E

E

F

F

N

N

K

K

L

L

T

T

I

I

D

E

F

F

L

L

G

G

active site: G39 (= G50), G40 (= G51), G42 (= G53), N107 (= N118), S108 (= S119), L109 (= L120), R186 (= R197), D235 (= D246), H263 (= H274), W264 (= W275)
binding 3,5-dichlorobenzene-1-sulfonamide: G39 (= G50), G40 (= G51), S108 (= S119), L109 (= L120), G134 (= G145), L152 (= L163), N238 (= N249)

2wufB Crystal structure of s114a mutant of hsad from mycobacterium tuberculosis in complex with 4,9dsha (see paper)
77% identity, 95% coverage: 14:293/295 of query aligns to 1:282/282 of 2wufB

query
sites
2wufB

I

L

T

T

F

F

E

E

S

S

T

T

S

S

R

R

F

F

A

A

Q

E

V

V

R

D

E

V

D

D

-

G

-

P

M

L

R

K

L

L

H

H

Y

Y

H

H

E

E

A

A

G

G

D

V

P

G

E

N

S

D

P

Q

T

T

V

V

L

L

H

H

G
|
G

P

P

G
|
G

A

A

S

A

S

S

W

W

S

T

N

N

F

F

G

S

K

R

N

N

I

I

P

A

V

V

L

L

A

A

E

R

H

H

F

F

H

H

V

V

L

L

A

A

V

V

D

D

Q

Q

P

P

G

G

Y

Y

G

G

H

H

S

S

D

D

K

K

H

R

T

A

E

E

H

H

E

G

Q

Q

Y

F

N

N

R

R

Y

Y

S

A

A

A

T

M

A

A

L

L

L

K

N

G

L

L

F

F

D

D

Y

Q

L

L

G

G

I

L

E

G

R

R

A

V

A

P

L

L

V

V

G

G

N
|
N

S
x
A

L
|
L

G

G

T

T

A

A

V

V

R

R

F

F

A

A

L

L

D

D

N

Y

G

P

K

A

R

R

A

A

G

G

K

R

L

L

V

V

L

L

M

M

G

G

P

P

G

G

L

L

S

S

V

I

N

N

L

L

F

F

S

A

P

P

D

D

P

P

T

T

E

E

G

G

V

V

K

K

L

R

L
|
L

G

S

K

K

F

F

A

S

A

V

E

A

P

P

T

T

R

R

E

E

N

N

I

L

E

E

K

A

F

F

L

L

R

R

I

V

M

M

V

V

F

Y

D

D

Q

K

N

N

M

L

I

I

T

T

P

P

E

E

L

L

V

V

E

D

E

Q

R
|
R

F

F

Q

A

I

L

A

A

S

S

T

T

P

P

E

E

S

S

L

L

A

T

A

A

T

T

K

R

A

A

M

M

G

G

K

K

S

S

F
|
F

A

A

G

G

A

A

D

D

F

F

E

E

L

A

G

G

M

M

W

W

R

R

D

E

V

V

Y

Y

K

R

L

L

R

R

Q

Q

R

P

V

V

L

L

I

I

W

W

G

G

R

R

E

E

D
|
D

R

R

V

V

N

N

P

P

L

L

D

D

G

G

A

A

L

L

V

V

A

A

L

L

K

K

Q

T

I

I

P

P

R

R

V

A

Q

Q

L

L

H

H

V

V

F

F

G

G

Q

Q

C

C

G

G

H
|
H

W
|
W

A

V

Q

Q

L

V

E

E

K

K

F

F

D

D

E

E

F

F

N

N

K

K

L

L

T

T

I

I

D

E

F

F

L

L

G

G

active site: G39 (= G50), G40 (= G51), G42 (= G53), N107 (= N118), A108 (≠ S119), L109 (= L120), R186 (= R197), D235 (= D246), H263 (= H274), W264 (= W275)
binding (3e,5r)-8-[(1s,3ar,4r,7as)-1-hydroxy-7a-methyl-5-oxooctahydro-1h-inden-4-yl]-5-methyl-2,6-dioxooct-3-enoate: G38 (= G49), G39 (= G50), G40 (= G51), A108 (≠ S119), L109 (= L120), L152 (= L163), F206 (= F217), H263 (= H274), W264 (= W275)

2wueB Crystal structure of s114a mutant of hsad from mycobacterium tuberculosis in complex with hopoda (see paper)
77% identity, 95% coverage: 14:293/295 of query aligns to 1:282/282 of 2wueB

query
sites
2wueB

I

L

T

T

F

F

E

E

S

S

T

T

S

S

R

R

F

F

A

A

Q

E

V

V

R

D

E

V

D

D

-

G

-

P

M

L

R

K

L

L

H

H

Y

Y

H

H

E

E

A

A

G

G

D

V

P

G

E

N

S

D

P

Q

T

T

V

V

L

L

H

H

G
|
G

P

P

G
|
G

A

A

S

A

S

S

W

W

S

T

N

N

F

F

G

S

K

R

N

N

I

I

P

A

V

V

L

L

A

A

E

R

H

H

F

F

H

H

V

V

L

L

A

A

V

V

D

D

Q

Q

P

P

G

G

Y

Y

G

G

H

H

S

S

D

D

K

K

H

R

T

A

E

E

H

H

E

G

Q

Q

Y

F

N

N

R

R

Y

Y

S

A

A

A

T

M

A

A

L

L

L

K

N

G

L

L

F

F

D

D

Y

Q

L

L

G

G

I

L

E

G

R

R

A

V

A

P

L

L

V

V

G

G

N
|
N

S
x
A

L
|
L

G

G

T

T

A

A

V

V

R

R

F

F

A

A

L

L

D

D

N

Y

G

P

K

A

R

R

A

A

G

G

K

R

L

L

V

V

L

L

M

M

G

G

P

P

G

G

L

L

S

S

V

I

N

N

L

L

F

F

S

A

P

P

D

D

P

P

T

T

E

E

G

G

V
|
V

K

K

L

R

L
|
L

G

S

K

K

F

F

A

S

A

V

E

A

P

P

T

T

R

R

E

E

N

N

I

L

E

E

K

A

F

F

L

L

R

R

I

V

M

M

V

V

F

Y

D

D

Q

K

N

N

M

L

I

I

T

T

P

P

E

E

L

L

V

V

E

D

E

Q

R
|
R

F

F

Q

A

I

L

A

A

S

S

T

T

P

P

E

E

S

S

L

L

A

T

A

A

T

T

K

R

A

A

M
|
M

G

G

K

K

S

S

F
|
F

A

A

G

G

A

A

D

D

F

F

E

E

L

A

G

G

M

M

W

W

R

R

D

E

V

V

Y

Y

K

R

L

L

R

R

Q

Q

R

P

V

V

L

L

I

I

W

W

G

G

R

R

E

E

D
|
D

R

R

V
|
V

N

N

P

P

L

L

D

D

G

G

A

A

L

L

V

V

A

A

L

L

K

K

Q

T

I

I

P

P

R

R

V

A

Q

Q

L

L

H

H

V

V

F

F

G

G

Q

Q

C

C

G

G

H
|
H

W
|
W

A

V

Q

Q

L

V

E

E

K

K

F

F

D

D

E

E

F

F

N

N

K

K

L

L

T

T

I

I

D

E

F

F

L

L

G

G

active site: G39 (= G50), G40 (= G51), G42 (= G53), N107 (= N118), A108 (≠ S119), L109 (= L120), R186 (= R197), D235 (= D246), H263 (= H274), W264 (= W275)
binding (3e,5r)-8-(2-chlorophenyl)-5-methyl-2,6-dioxooct-3-enoate: G38 (= G49), G39 (= G50), G40 (= G51), A108 (≠ S119), L109 (= L120), V149 (= V160), L152 (= L163), M202 (= M213), F206 (= F217), V237 (= V248), H263 (= H274)

2og1A Crystal structure of bphd, a c-c hydrolase from burkholderia xenovorans lb400 (see paper)
44% identity, 95% coverage: 14:292/295 of query aligns to 3:282/285 of 2og1A

query
sites
2og1A

I

L

T

T

F

E

E

S

S

S

T

T

S

S

R

K

F

F

A

V

Q

K

V

I

R

N

E

E

-

K

-

G

-

F

-

S

D

D

M

F

R

N

L

I

H

H

Y

Y

H

N

E

E

A

A

G

G

D

N

P

G

E

E

S

-

P

-

T

T

V

V

V

I

L

M

L

L

H

H

G

G

G
|
G

P

P

G
|
G

A

A

S

G

W

W

S

S

N

N

F

Y

G
x
Y

K

R

N

N

I

V

-

G

P

P

V

F

L

V

A

D

E

A

H

G

F

Y

H

R

V

V

L

I

A

L

V

K

D

D

Q

S

P

P

G

G

Y

F

G

N

H

K

S

S

D

D

K

A

H

V

T

V

E

M

H

D

E

E

Q

Q

Y

R

N

G

R

L

Y

V

S

N

A

A

T

R

A

A

L

V

L

K

N

G

L

L

F

M

D

D

Y

A

L

L

G

D

I

I

E

D

R

R

A

A

A

H

L

L

V

V

G

G

N
|
N

S
|
S

L
x
M

G

G

G

A

T

T

A

A

V

L

R

N

F

F

A

A

L

L

D

E

N

Y

G

P

K

D

R

R

A

I

G

G

K

K

L

L

V

I

L

L

M

M

G

G

P

P

G

G

L

L

S

G

V

P

N

S

L

M

F

F

S

A

P

P

D

M

P

P

T

M

E

E

G

G

V

I

K

K

L

L

L
|
L

G

F

K

K

F

L

A

Y

A

A

E

E

P

P

T

S

R

Y

E

E

N

T

I

L

E

K

K

Q

F

M

L

L

R

Q

I

V

M

F

V

L

F

Y

D

D

Q

Q

N

S

M

L

I

I

T

T

P

E

E
|
E

L

L

V

L

E

Q

E

G

R
|
R

F

W

Q

E

-

A

I

I

A

Q

S

R

T

Q

P

P

E

E

S

H

L

L

A

-

T

-

K

K

A

N

M

F

G

L

K

I

S

S

F
x
A

A

Q

G

K

A

A

D

P

F

L

E

S

L

T

G

W

M

D

M

V

W

T

R

A

D

R

V

L

Y

G

K

E

L

I

R

K

Q

A

R

K

V

T

L

F

L

I

I

T

W

W

G

G

R

R

E

D

D
|
D

R

R

V

F

N

V

P

P

L

L

D

D

G

H

A

G

L

L

V

K

A

L

L

L

K

W

Q

N

I

I

P

D

R

D

V

A

Q

R

L

L

H

H

V

V

F

F

G

S

Q

K

C

C

G

G

H
|
H

W
|
W

A

A

Q

Q

L

W

E

E

K

H

F

A

D

D

E

E

F

F

N

N

K

R

L

L

T

V

I

I

D

D

F

F

L

L

active site: G41 (= G50), G42 (= G51), G44 (= G53), N110 (= N118), S111 (= S119), M112 (≠ L120), L155 (= L163), R189 (= R197), A207 (≠ F217), D236 (= D246), H264 (= H274), W265 (= W275)
binding glycerol: Y52 (≠ G61), E184 (= E192)

P47229 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase; HOPDA hydrolase; 2,6-dioxo-6-phenylhexa-3-enoate hydrolase; EC 3.7.1.8 from Paraburkholderia xenovorans (strain LB400) (see paper)
44% identity, 95% coverage: 14:292/295 of query aligns to 4:283/286 of P47229

query
sites
P47229

I

L

T

T

F

E

E

S

S

S

T

T

S

S

R

K

F

F

A

V

Q

K

V

I

R

N

E

E

-

K

-

G

-

F

-

S

D

D

M

F

R

N

L

I

H

H

Y

Y

H

N

E

E

A

A

G

G

D

N

P

G

E

E

S

-

P

-

T

T

V

V

V

I

L

M

L

L

H

H

G

G

P

P

G

G

A

A

S

G

W

W

S

S

N

N

F

Y

G

Y

K

R

N

N

I

V

-

G

P

P

V

F

L

V

A

D

E

A

H

G

F

Y

H

R

V

V

L

I

A

L

V

K

D

D

Q

S

P

P

G

G

Y

F

G

N

H

K

S

S

D

D

K

A

H

V

T

V

E

M

H

D

E

E

Q

Q

Y

R

N

G

R

L

Y

V

S

N

A

A

T

R

A

A

L

V

L

K

N

G

L

L

F

M

D

D

Y

A

L

L

G

D

I

I

E

D

R

R

A

A

A

H

L

L

V

V

G

G

N

N

S
|
S

L

M

G

G

G

A

T

T

A

A

V

L

R

N

F

F

A

A

L

L

D

E

N

Y

G

P

K

D

R

R

A

I

G

G

K

K

L

L

V

I

L

L

M

M

G

G

P

P

G

G

L

L

S

G

V

P

N

S

L

M

F

F

S

A

P

P

D

M

P

P

T

M

E

E

G

G

V

I

K

K

L

L

G

F

K

K

F

L

A

Y

A

A

E

E

P

P

T

S

R

Y

E

E

N

T

I

L

E

K

K

Q

F

M

L

L

R

Q

I

V

M

F

V

L

F

Y

D

D

Q

Q

N

S

M

L

I

I

T

T

P

E

E

E

L

L

V

L

E

Q

E

G

R

R

F

W

Q

E

-

A

I

I

A

Q

S

R

T

Q

P

P

E

E

S

H

L

L

A

-

T

-

K

-

A

-

M

-

G

-

K

K

S

N

F

F

A

L

G

I

A

S

D

A

F

Q

E

K

L

A

G

P

M

L

M

S

W

T

R

W

D

D

V

V

Y

T

-

A

-

R

-

L

-

G

K

E

L

I

R

K

Q

A

R

K

V

T

L

F

L

I

I

T

W

W

G

G

R

R

E

D

D

D

R

R

V

F

N

V

P

P

L

L

D

D

G

H

A

G

L

L

V

K

A

L

L

L

K

W

Q

N

I

I

P

D

R

D

V

A

Q

R

L

L

H

H

V

V

F

F

G

S

Q

K

C

C

G

G

H
|
H

W

W

A

A

Q

Q

L

W

E

E

K

H

F

A

D

D

E

E

F

F

N

N

K

R

L

L

T

V

I

I

D

D

F

F

L

L

S112 (= S119) mutation to A: Catalyzes the tautomerisation of HOPDA. Extremely low hydrolase activity; when associated with A-265.
H265 (= H274) mutation to A: Unable to catalyze the tautomerisation of HOPDA. Extremely low hydrolase activity; when associated with A-112.

2rhwA Crystal structure of the s112a mutant of a c-c hydrolase, bphd from burkholderia xenovorans lb400, in complex with 3,10-di-fluoro hopda (see paper)
44% identity, 95% coverage: 14:292/295 of query aligns to 1:280/283 of 2rhwA

query
sites
2rhwA

I

L

T

T

F

E

E

S

S

S

T

T

S

S

R

K

F

F

A

V

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E

-

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-

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-

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-

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G

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G

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A

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A

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A

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D

I

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A

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G

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x
I

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A

Y

A

A

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E

E

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x
F

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D

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I

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R

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I

I

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P

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L

A

-

T

-

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K

A

N

M

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F

A

A

Q

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K

A

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x
L

E

S

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G

W

M

D

M

V

W

T

R

A

D

R

V

L

Y

G

K

E

L

I

R

K

Q

A

R

K

V

T

L

F

L

I

I

T

W

W

G

G

R

R

E

D

D
|
D

R

R

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x
F

N
x
V

P

P

L

L

D

D

G

H

A

G

L

L

V

K

A

L

L

L

K

W

Q

N

I

I

P

D

R

D

V

A

Q

R

L

L

H

H

V

V

F

F

G

S

Q

K

C

C

G

G

H
|
H

W
|
W

A

A

Q

Q

L

W

E

E

K

H

F

A

D

D

E

E

F

F

N

N

K

R

L

L

T

V

I

I

D

D

F

F

L

L

active site: G39 (= G50), G40 (= G51), G42 (= G53), N108 (= N118), A109 (≠ S119), M110 (≠ L120), R187 (= R197), D234 (= D246), H262 (= H274), W263 (= W275)
binding 3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid: G38 (= G49), G39 (= G50), G40 (= G51), A109 (≠ S119), M110 (≠ L120), G135 (= G145), I150 (≠ V160), F172 (≠ M182), L210 (≠ F222), F236 (≠ V248), V237 (≠ N249), H262 (= H274)

2rhtA Crystal structure of the s112a mutant of a c-c hydrolase, bphd from burkholderia xenovorans lb400, in complex with 3-cl hopda (see paper)
44% identity, 95% coverage: 14:292/295 of query aligns to 1:280/283 of 2rhtA

query
sites
2rhtA

I

L

T

T

F

E

E

S

S

S

T

T

S

S

R

K

F

F

A

V

Q

K

V

I

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N

E

E

-

K

-

G

-

F

-

S

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D

M

F

R

N

L

I

H

H

Y

Y

H

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E

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A

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G

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N

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G

E

E

S

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-

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T

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H

H

G
|
G

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|
G

A

A

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G

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W

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S

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N

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Y

G

Y

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N

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A

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A

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A

A

L

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A

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L

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D

I

I

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D

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R

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x
A

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x
M

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G

G

A

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T

A

A

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F

F

A

A

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D

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G

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K

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I

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M

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x
I

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L

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A

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x
F

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-

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I

I

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-

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A

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A

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M

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W

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A

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T

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L

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I

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W

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G

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D
|
D

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x
F

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x
V

P

P

L

L

D

D

G

H

A

G

L

L

V

K

A

L

L

L

K

W

Q

N

I

I

P

D

R

D

V

A

Q

R

L

L

H

H

V

V

F

F

G

S

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C

C

G

G

H
|
H

W
|
W

A

A

Q

Q

L

W

E

E

K

H

F

A

D

D

E

E

F

F

N

N

K

R

L

L

T

V

I

I

D

D

F

F

L

L

active site: G39 (= G50), G40 (= G51), G42 (= G53), N108 (= N118), A109 (≠ S119), M110 (≠ L120), R187 (= R197), D234 (= D246), H262 (= H274), W263 (= W275)
binding (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid: G38 (= G49), G39 (= G50), G40 (= G51), A109 (≠ S119), M110 (≠ L120), I150 (≠ V160), L153 (= L163), F172 (≠ M182), R187 (= R197), F236 (≠ V248), V237 (≠ N249), H262 (= H274)

2puhA Crystal structure of the s112a mutant of a c-c hydrolase, bphd from burkholderia xenovorans lb400, in complex with its substrate hopda (see paper)
44% identity, 95% coverage: 14:292/295 of query aligns to 1:280/283 of 2puhA

query
sites
2puhA

I

L

T

T

F

E

E

S

S

S

T

T

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S

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F

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I

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A

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x
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A

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K

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F

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W

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G

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|
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F

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x
V

P

P

L

L

D

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G

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A

G

L

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K

A

L

L

L

K

W

Q

N

I

I

P

D

R

D

V

A

Q

R

L

L

H

H

V

V

F

F

G

S

Q

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C

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H
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H

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|
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A

A

Q

Q

L

W

E

E

K

H

F

A

D

D

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E

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F

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N

K

R

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L

T

V

I

I

D

D

F

F

L

L

active site: G39 (= G50), G40 (= G51), G42 (= G53), N108 (= N118), A109 (≠ S119), M110 (≠ L120), R187 (= R197), D234 (= D246), H262 (= H274), W263 (= W275)
binding (3e)-2,6-dioxo-6-phenylhex-3-enoate: G38 (= G49), G39 (= G50), G40 (= G51), N108 (= N118), A109 (≠ S119), M110 (≠ L120), I150 (≠ V160), F172 (≠ M182), R187 (= R197), L210 (≠ F222), W213 (≠ G225), V237 (≠ N249), H262 (= H274), W263 (= W275)

2pujA Crystal structure of the s112a/h265a double mutant of a c-c hydrolase, bphd from burkholderia xenovorans lb400, in complex with its substrate hopda (see paper)
43% identity, 95% coverage: 14:292/295 of query aligns to 1:280/283 of 2pujA

query
sites
2pujA

I

L

T

T

F

E

E

S

S

S

T

T

S

S

R

K

F

F

A

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E

E

-

K

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-

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-

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M

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H

Y

Y

H

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A

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G

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-

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-

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T

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V

V

I

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M

L

L

H

H

G
|
G

P

P

G
|
G

A

A

S

G

W

W

S

S

N

N

F

Y

G

Y

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R

N

N

I

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-

G

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P

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F

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V

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A

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H

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D

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A

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D

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A

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L

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D

I

I

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D

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R

A

A

A

H

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G

G

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|
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x
A

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x
M

G

G

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A

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T

A

A

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F

F

A

A

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D

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R

A

I

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G

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M

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G

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I

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A

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x
F

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I

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E

E

E

L

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L

E

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E

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R

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E

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A

I

I

A

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P

E

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S

H

L

L

A

-

T

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-

A

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-

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-

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I

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D

A

F

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E

K

L

A

G

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M

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M

S

W

T

R

W

D

D

V

V

Y

T

-

A

-

R

-

L

-

G

K

E

L

I

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Q

A

R

K

V

T

L

F

L

I

I

T

W

W

G

G

R

R

E

D

D
|
D

R

R

V

F

N
x
V

P

P

L

L

D

D

G

H

A

G

L

L

V

K

A

L

L

L

K

W

Q

N

I

I

P

D

R

D

V

A

Q

R

L

L

H

H

V

V

F

F

G

S

Q

K

C

C

G

G

H
x
A

W
|
W

A

A

Q

Q

L

W

E

E

K

H

F

A

D

D

E

E

F

F

N

N

K

R

L

L

T

V

I

I

D

D

F

F

L

L

active site: G39 (= G50), G40 (= G51), G42 (= G53), N108 (= N118), A109 (≠ S119), M110 (≠ L120), R187 (= R197), D234 (= D246), A262 (≠ H274), W263 (= W275)
binding (2e,4e)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid: G38 (= G49), G39 (= G50), G40 (= G51), A109 (≠ S119), M110 (≠ L120), G135 (= G145), I150 (≠ V160), L153 (= L163), F172 (≠ M182), R187 (= R197), V237 (≠ N249)

P77044 2-hydroxy-6-oxononadienedioate/2-hydroxy-6-oxononatrienedioate hydrolase; 2-hydroxy-6-ketonona-2,4-diene-1,9-dioic acid 5,6-hydrolase; 2-hydroxy-6-oxonona-2,4,7-triene-1,9-dioic acid 5,6-hydrolase; 2-hydroxy-6-oxonona-2,4-diene-1,9-dioic acid 5,6-hydrolase; EC 3.7.1.14 from Escherichia coli (strain K12) (see 3 papers)
38% identity, 95% coverage: 12:292/295 of query aligns to 4:285/288 of P77044

query
sites
P77044

Q

Q

E

P

I

Q

T

T

F

E

E

A

S

A

T

T

S

S

R

R

F

F

A

L

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N

V

V

R

E

E

E

-

A

-

G

-

K

D

T

M

L

R

R

L

I

H

H

Y

F

H

N

E

D

A

C

G

G

D

Q

P

G

E

D

S

E

P

-

T

T

V

V

L

L

H

H

G

G

G
x
S

G

G

P

P

G

G

A

A

S

T

S

G

W

W

S

A

N

N

F

F

G

S

K

R

N

N

I

I

-

D

P

P

V

L

L

V

A

E

E

A

H

G

F

Y

H

R

V

V

L

I

A

L

V

L

D

D

Q

C

P

P

G

G

Y

W

G

G

H

K

S

S

D

D

K

S

H

V

T

V

E

N

H

S

E

G

Q

S

Y

R

N

S

R

D

Y

L

S

N

A

A

T

R

A

I

L

L

L

K

N

S

L

V

F

V

D

D

Y

Q

L

L

G

D

I

I

E

A

R

K

A

I

A

H

L

L

V

L

G

G

N
|
N

S
|
S

L

M

G

G

G
x
H

T

S

A

S

V

V

R

A

F

F

A

T

L

L

D

K

N

W

G

P

K

E

R

R

A

V

G

G

K

K

L

L

V

V

L

L

M

M

G

G

P

G

G

G

G

T

L

G

S

G

V

M

N

S

L

L

F

F

S

T

P

P

D

M

P

P

T

T

E

E

G

G

V

I

K

K

L

R

L

L

G

N

K

Q

F

L

A

Y

A

R

E

Q

P

P

T

T

R

I

E

E

N

N

I

L

E

K

K

L

F

M

L

M

R

D

I

I

M
x
F

V

V

F

F

D

D

Q

T

N

S

M

D

I

L

T

T

P

D

E

A

L

L

V

F

E

E

E

A

R
|
R

F

L

-

N

Q

N

I

M

A

L

S

S

T

R

P

R

E

D

S

H

L

L

A

-

T

-

K

E

A

N

M

F

G

V

K

K

S

S

F

L

A

E

G

A

A

N

D

P

F

K

E

Q

L

F

G

P

M

D

M

F

W

G

R

P

D

R

V

L

Y

A

K

E

L

I

R

K

Q

A

R

Q

V

T

L

L

L

I

I

V

W

W

G

G

R

R

E

N

D

D

R

R

V

F

N

V

P

P

L

M

D

D

G

A

A

G

L

L

V

R

A

L

L

L

K

S

Q

G

I

I

P

A

R

G

V

S

Q

E

L

L

H

H

V

I

F

F

G

R

Q

D

C
|
C

G

G

H
|
H

W
|
W

A

A

Q

Q

L

W

E

E

K

H

F

A

D

D

E

A

F

F

N

N

K

Q

L

L

T

V

I

L

D

N

F

F

L

L

S44 (≠ G50) mutation to A: 2-fold decrease in catalytic efficiency and more than 5-fold increase in affinity for the natural substrate.
N113 (= N118) mutation to A: 200-fold decrease in catalytic activity and almost 2-fold increase in affinity.; mutation to H: 350-fold decrease in catalytic activity and almost 2-fold increase in affinity.
S114 (= S119) Transition state stabilizer; mutation to A: Weakly active. 3-fold decrease in affinity. Fast ketonisation and slow C-C cleavage.; mutation to G: Weakly active. 3-fold decrease in affinity. Fast ketonisation and slow C-C cleavage.
H118 (≠ G123) mutation to A: More than 2-fold decrease in catalytic efficiency and 3-fold increase affinity.
F177 (≠ M182) mutation to D: 100-fold decrease in catalytic activity.; mutation to G: 4-fold and 8-fold decrease in catalytic activity and affinity, respectively.
R192 (= R197) Catalytic role in ketonization of the dienol substrate (substrate destabilization); mutation to K: 40-fold and 5-fold decrease in catalytic activity and affinity, respectively.; mutation to Q: 280-fold and 10-fold decrease in catalytic activity and affinity, respectively.
C265 (= C272) mutation to A: 2-fold decrease in catalytic activity and almost 2-fold increase in affinity.
H267 (= H274) active site, Proton acceptor; mutation to A: Weakly active, 1000-fold decrease in catalytic efficiency. Very slow ketonisation and C-C cleavage.
W268 (= W275) mutation to G: 10-fold and 20-fold decrease in catalytic activity and affinity, respectively.

Sites not aligning to the query:

1 modified: Initiator methionine, Removed

1iunB Meta-cleavage product hydrolase from pseudomonas fluorescens ip01 (cumd) s103a mutant hexagonal (see paper)
35% identity, 88% coverage: 32:292/295 of query aligns to 17:269/276 of 1iunB

query
sites
1iunB

H

N

Y

Y

H

H

E

D

A

V

G

G

D

-

P

-

E

E

S

G

P

Q

T

P

V

V

V

I

L

L

L

I

H

H

G

G

G
x
S

G
|
G

P

P

G
|
G

A

V

S

S

S

A

W

Y

S

A

N

N

F

W

G

R

K

L

N

T

I

I

P

P

V

A

L

L

A

S

E

K

H

F

F

Y

H

R

V

V

L

I

A

A

V

P

D

D

Q

M

P

V

G

G

Y

F

G

G

H

F

S

T

D

D

K

R

H

-

T

P

E

E

H

N

E

Y

Q

N

Y

Y

N

S

R

K

Y

D

S

S

-

W

A

V

T

D

A

H

L

I

N

G

L

I

F

M

D

D

Y

A

L

L

G

E

I

I

E

E

R

K

A

A

A

H

L

I

V

V

G

G

N
|
N

S
x
A

L
x
F

G

G

T

L

A

A

V

I

R

A

F

T

A

A

L

L

D

R

N

Y

G

S

K

E

R

R

A

V

G

D

K

R

L

M

V

V

L

L

M

M

G
|
G

P

A

G

A

G

G

L

T

S

R

V

F

N

-

L

-

F

-

S

-

P

-

D

D

P

V

T

T

E

E

G

G

V

L

K

N

L

A

L
x
V

G

W

K

G

F

Y

A

T

A

-

E

-

P

P

T

S

R

I

E

E

N

N

I

M

E

R

K

N

F

L

L

L

R

D

I

I

M

F

V

A

F

Y

D

D

Q

R

N

S

M

L

I

V

T

T

P

D

E

E

L

L

V

A

E

R

E

L

R
|
R

F

Y

Q

E

I

A

A

S

S

I

T

Q

P

P

E

-

S

-

L

-

A

-

T

-

K

-

A

G

M

F

G

Q

K

E

S

S

F
|
F

A

S

G

S

A

M

D

F

F

P

E

E

L

P

G

R

M

Q

M

R

W

W

-

I

-

D

-

A

-

L

-

A

-

S

-

D

R

E

D

D

V

I

Y

K

K

T

L

L

R

P

Q

N

R

E

V

T

L

L

L

I

I

I

W

H

G

G

R

R

E

E

D
|
D

R

Q

V

V

N

V

P

P

L

L

D

S

G

S

A

S

L

L

V

R

A

L

L

G

K

E

Q

L

I

I

P

D

R

R

V

A

Q

Q

L

L

H
|
H

V

V

F

F

G

G

Q

R

C

C

G

G

H
|
H

W
|
W

A

T

Q

Q

L

I

E

E

K

Q

F

T

D

D

E
x
R

F

F

N

N

K

R

L

L

T

V

I

V

D

E

F

F

L

F

active site: S33 (≠ G50), G34 (= G51), G36 (= G53), N101 (= N118), A102 (≠ S119), F103 (≠ L120), G126 (= G143), V141 (≠ L163), R173 (= R197), F186 (= F217), D223 (= D246), H251 (= H274), W252 (= W275)
binding acetate ion: H244 (= H267), R260 (≠ E283)

2d0dA Crystal structure of a meta-cleavage product hydrolase (cumd) a129v mutant (see paper)
36% identity, 88% coverage: 32:292/295 of query aligns to 16:268/271 of 2d0dA

query
sites
2d0dA

H

N

Y

Y

H

H

E

D

A

V

G

G

D

-

P

-

E

E

S

G

P

Q

T

P

V

V

V

I

L

L

L

I

H

H

G

G

G
x
S

G
|
G

P

P

G
|
G

A

V

S

S

S

A

W

Y

S

A

N

N

F

W

G

R

K

L

N

T

I

I

P

P

V

A

L

L

A

S

E

K

H

F

F

Y

H

R

V

V

L

I

A

A

V

P

D

D

Q

M

P

V

G

G

Y

F

G

G

H

F

S

T

D

D

K

R

H

-

T

P

E

E

H

N

E

Y

Q

N

Y

Y

N

S

R

K

Y

D

S

S

-

W

A

V

T

D

A

H

L

I

N

G

L

I

F

M

D

D

Y

A

L

L

G

E

I

I

E

E

R

K

A

A

A

H

L

I

V

V

G

G

N
|
N

S
|
S

L
x
F

G

G

T

L

A

A

V

I

R

A

F

T

A

A

L

L

D

R

N

Y

G

S

K

E

R

R

A

V

G

D

K

R

L

M

V

V

L

L

M

M

G
|
G

P

A

G

V

G

G

L

T

S

R

V

F

N

-

L

-

F

-

S

-

P

-

D

D

P

V

T

T

E

E

G

G

V

L

K

N

L

A

L
x
V

G

W

K

G

F

Y

A

T

A

-

E

-

P

P

T

S

R

I

E

E

N

N

I

M

E

R

K

N

F

L

L

L

R

D

I

I

M

F

V

A

F

Y

D

D

Q

R

N

S

M

L

I

V

T

T

P

D

E

E

L

L

V

A

E

R

E

L

R
|
R

F

Y

Q

E

I

A

A

S

S

I

T

Q

P

P

E

-

S

-

L

-

A

-

T

-

K

-

A

G

M

F

G

Q

K

E

S

S

F
|
F

A

S

G

S

A

M

D

F

F

P

E

E

L

P

G

R

M

Q

M

R

W

W

-

I

-

D

-

A

-

L

-

A

-

S

-

D

R

E

D

D

V

I

Y

K

K

T

L

L

R

P

Q

N

R

E

V

T

L

L

L

I

I

I

W

H

G

G

R

R

E

E

D
|
D

R

Q

V

V

N

V

P

P

L

L

D

S

G

S

A

S

L

L

V

R

A

L

L

G

K

E

Q

L

I

I

P

D

R

R

V

A

Q

Q

L

L

H

H

V

V

F

F

G

G

Q

R

C

C

G

G

H
|
H

W
|
W

A

T

Q

Q

L

I

E

E

K

Q

F

T

D

D

E

R

F

F

N

N

K

R

L

L

T

V

I

V

D

E

F

F

L

F

active site: S32 (≠ G50), G33 (= G51), G35 (= G53), N100 (= N118), S101 (= S119), F102 (≠ L120), G125 (= G143), V140 (≠ L163), R172 (= R197), F185 (= F217), D222 (= D246), H250 (= H274), W251 (= W275)
binding chloride ion: S32 (≠ G50), S101 (= S119), F102 (≠ L120)

Query Sequence

>WP_011782448.1 NCBI__GCF_000015305.1:WP_011782448.1
MTSFAAEAAQQQEITFESTSRFAQVREDMRLHYHEAGDPESPTVVLLHGGGPGASSWSNF
GKNIPVLAEHFHVLAVDQPGYGHSDKHTEHEQYNRYSATALLNLFDYLGIERAALVGNSL
GGGTAVRFALDNGKRAGKLVLMGPGGLSVNLFSPDPTEGVKLLGKFAAEPTRENIEKFLR
IMVFDQNMITPELVEERFQIASTPESLAATKAMGKSFAGADFELGMMWRDVYKLRQRVLL
IWGREDRVNPLDGALVALKQIPRVQLHVFGQCGHWAQLEKFDEFNKLTIDFLGGG

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