SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing BWI76_RS16915 FitnessBrowser__Koxy:BWI76_RS16915 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)

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)
91% identity, 100% coverage: 1:288/288 of query aligns to 1:288/288 of P77044

query
sites
P77044

M
|
M

S

S

Y

Y

Q

Q

P

P

Q

Q

T

T

E

E

A

A

T

T

S

S

R

R

F

F

L

L

N

N

V

V

E

E

N

A

G

G

E

K

T

T

L

L

R

R

I

I

H

H

F

F

N

N

D

D

C

C

G

G

Q

Q

G

G

D

D

E

E

T

T

V

V

L

L

H

H

G

G

S
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S

G

G

P

P

G

G

A

A

T

T

G

G

W

W

A

A

N

N

F

F

S

S

R

R

N

N

I

I

D

D

P

P

L

L

V

V

E

E

A

A

G

G

Y

Y

R

R

V

V

I

I

L

L

D

D

C

C

P

P

G

G

W

W

G

G

K

K

S

S

D

D

S

S

I

V

V

V

N

N

S

S

G

G

S

S

R

R

S

S

D

D

L

L

N

N

A

A

R

R

V

I

L

L

K

K

S

S

V

V

D

D

Q

Q

L

L

D

D

I

I

S

A

K

K

V

I

H

H

L

L

G

G

N
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N

S
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S

M

M

G

G

H
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H

S

S

A

S

V

V

A

A

F

F

T

T

L

L

T

K

W

W

P

P

E

E

R

R

V

V

G

G

K

K

L

L

V

V

L

L

M

M

G

G

T

T

G

G

M

M

S

S

L

L

F

F

T

T

P

P

M

M

P

P

T

T

E

E

G

G

I

I

K

K

L

R

L

L

N

N

G

Q

L

L

Y

Y

R

R

E

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P

T

T

I

I

E

E

N

N

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L

K

K

K

L

M

M

N

D

I

I

F
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F

V

V

F

F

D

D

T

T

R

S

D

D

L

L

T

T

D

D

A

A

L

L

F

F

A

E

A

A

R
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R

L

L

N

N

M

M

L

L

S

S

R

R

E

D

H

H

L

L

D

E

N

N

F

F

V

V

K

K

S

S

L

L

E

E

A

A

N

N

P

P

K

K

Q

Q

F

F

P

P

D

D

F

F

S

G

P

P

H

R

L

L

G

A

E

E

I

I

R

K

A

A

Q

Q

T

T

L

L

I

I

V

V

W

W

G

G

R

R

N

N

D

D

R

R

F

F

V

V

P

P

M

M

D

D

A

A

G

G

L

L

R

R

L

L

A

S

G

G

I

I

N

A

G

G

S

S

E

E

L

L

H

H

I

I

Y

F

R

R

D

D

C
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C

G

G

H
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H

W
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W

A

A

Q

Q

W

W

E

E

H

H

A

A

E

D

S

A

F

F

N

N

Q

Q

L

L

V

V

L

L

D

N

F

F

L

L

A

A

R

R

P

P

M1 (= M1) modified: Initiator methionine, Removed
S44 (= S44) mutation to A: 2-fold decrease in catalytic efficiency and more than 5-fold increase in affinity for the natural substrate.
N113 (= N113) 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 (= S114) 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 (= H118) mutation to A: More than 2-fold decrease in catalytic efficiency and 3-fold increase affinity.
F177 (= F177) 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 (= R192) 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 (= C265) mutation to A: 2-fold decrease in catalytic activity and almost 2-fold increase in affinity.
H267 (= H267) active site, Proton acceptor; mutation to A: Weakly active, 1000-fold decrease in catalytic efficiency. Very slow ketonisation and C-C cleavage.
W268 (= W268) mutation to G: 10-fold and 20-fold decrease in catalytic activity and affinity, respectively.

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)
52% identity, 97% coverage: 7:285/288 of query aligns to 5:283/286 of P47229

query
sites
P47229

T

T

E

E

A

S

T

T

S

S

R

K

F

F

L

V

N

K

V

I

E

N

E

E

N

K

G

G

-

F

E

S

T

D

L

F

R

N

I

I

H

H

F

Y

N

N

D

E

C

A

G

G

Q

N

G

G

D

-

E

E

T

T

V

V

V

I

L

M

L

L

H

H

G

G

S

G

G

G

P

P

G

G

A

A

T

G

G

G

W

W

A

S

N

N

F

Y

S

Y

R

R

N

N

I

V

D

G

P

P

L

F

V

V

E

D

A

A

G

G

Y

Y

R

R

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V

I

I

L

L

L

K

D

D

C

S

P

P

G

G

W

F

G

N

K

K

S

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D

D

S

A

I

V

V

V

N

M

S

D

G

E

S

Q

R

R

S

G

D

L

L

V

N

N

A

A

R

R

V

A

L

V

K

K

S

G

V

L

V

M

D

D

Q

A

L

L

D

D

I

I

S

D

K

R

V

A

H

H

L

L

L

V

G

G

N

N

S
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S

M

M

G

G

H

A

S

T

A

A

V

L

A

N

F

F

T

A

L

L

T

E

W

Y

P

P

E

D

R

R

V

I

G

G

K

K

L

L

V

I

L

L

M

M

G

G

G

P

G

G

T

G

G

L

G

G

M

P

S

S

L

M

F

F

T

A

P

P

M

M

P

P

T

M

E

E

G

G

I

I

K

K

L

L

N

F

G

K

L

L

Y

Y

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E

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P

T

S

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Y

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E

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T

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L

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K

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Q

M

M

M

L

N

Q

I

V

F

F

V

L

F

Y

D

D

T

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S

D

L

L

I

T

T

D

E

A

E

L

L

F

L

A

Q

A

G

R

R

L

W

N

E

N

A

M

I

L

Q

S

R

R

Q

R

P

E

E

H

H

L

L

D

K

N

N

F

F

V

L

K

I

S

S

L

A

E

Q

A

K

N

A

P

P

K

L

Q

S

F

T

P

W

D

D

F

V

S

T

P

A

H

R

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L

G

G

E

E

I

I

R

K

A

A

Q

K

T

T

L

F

I

I

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T

W

W

G

G

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R

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D

D

D

R

R

F

F

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V

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P

M

L

D

D

A

H

G

G

L

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L

L

A

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G

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I

N

D

G

D

S

A

E

R

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L

H

H

I

V

Y

F

R

S

D

K

C

C

G

G

H
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H

W

W

A

A

Q

Q

W

W

E

E

H

H

A

A

E

D

S

E

F

F

N

N

Q

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L

L

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D

D

F

F

L

L

S112 (= S114) mutation to A: Catalyzes the tautomerisation of HOPDA. Extremely low hydrolase activity; when associated with A-265.
H265 (= H267) mutation to A: Unable to catalyze the tautomerisation of HOPDA. Extremely low hydrolase activity; when associated with A-112.

2og1A Crystal structure of bphd, a c-c hydrolase from burkholderia xenovorans lb400 (see paper)
52% identity, 97% coverage: 7:285/288 of query aligns to 4:282/285 of 2og1A

query
sites
2og1A

T

T

E

E

A

S

T

T

S

S

R

K

F

F

L

V

N

K

V

I

E

N

E

E

N

K

G

G

-

F

E

S

T

D

L

F

R

N

I

I

H

H

F

Y

N

N

D

E

C

A

G

G

Q

N

G

G

D

-

E

E

T

T

V

V

V

I

L

M

L

L

H

H

G

G

S
x
G

G
|
G

P

P

G
|
G

A

A

T

G

G

G

W

W

A

S

N

N

F

Y

S
x
Y

R

R

N

N

I

V

D

G

P

P

L

F

V

V

E

D

A

A

G

G

Y

Y

R

R

V

V

I

I

L

L

L

K

D

D

C

S

P

P

G

G

W

F

G

N

K

K

S

S

D

D

S

A

I

V

V

V

N

M

S

D

G

E

S

Q

R

R

S

G

D

L

L

V

N

N

A

A

R

R

V

A

L

V

K

K

S

G

V

L

V

M

D

D

Q

A

L

L

D

D

I

I

S

D

K

R

V

A

H

H

L

L

L

V

G

G

N
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N

S
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S

M
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M

G

G

H

A

S

T

A

A

V

L

A

N

F

F

T

A

L

L

T

E

W

Y

P

P

E

D

R

R

V

I

G

G

K

K

L

L

V

I

L

L

M

M

G

G

G

P

G

G

T

G

G

L

G

G

M

P

S

S

L

M

F

F

T

A

P

P

M

M

P

P

T

M

E

E

G

G

I

I

K

K

L

L

L
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L

N

F

G

K

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L

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Y

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A

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E

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P

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I

Y

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E

N

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M

M

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F

F

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F

Y

D

D

T

Q

R

S

D

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L

I

T

T

D

E

A
x
E

L

L

F

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A

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A

G

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R

L

W

N

E

N

A

M

I

L

Q

S

R

R

Q

R

P

E

E

H

H

L

L

D

K

N

N

F

F

V

L

K

I

S

S

L
x
A

E

Q

A

K

N

A

P

P

K

L

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S

F

T

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W

D

D

F

V

S

T

P

A

H

R

L

L

G

G

E

E

I

I

R

K

A

A

Q

K

T

T

L

F

I

I

V

T

W

W

G

G

R

R

N

D

D
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D

R

R

F

F

V

V

P

P

M

L

D

D

A

H

G

G

L

L

R

K

L

L

A

W

G

N

I

I

N

D

G

D

S

A

E

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L

H

H

I

V

Y

F

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D

K

C

C

G

G

H
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H

W
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W

A

A

Q

Q

W

W

E

E

H

H

A

A

E

D

S

E

F

F

N

N

Q

R

L

L

V

V

L

I

D

D

F

F

L

L

active site: G41 (≠ S44), G42 (= G45), G44 (= G47), N110 (= N113), S111 (= S114), M112 (= M115), L155 (= L158), R189 (= R192), A207 (≠ L210), D236 (= D239), H264 (= H267), W265 (= W268)
binding glycerol: Y52 (≠ S55), E184 (≠ A187)

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)
51% identity, 97% coverage: 7:285/288 of query aligns to 2:280/283 of 2rhwA

query
sites
2rhwA

T

T

E

E

A

S

T

T

S

S

R

K

F

F

L

V

N

K

V

I

E

N

E

E

N

K

G

G

-

F

E

S

T

D

L

F

R

N

I

I

H

H

F

Y

N

N

D

E

C

A

G

G

Q

N

G

G

D

-

E

E

T

T

V

V

V

I

L

M

L

L

H

H

G
|
G

S
x
G

G
|
G

P

P

G
|
G

A

A

T

G

G

G

W

W

A

S

N

N

F

Y

S

Y

R

R

N

N

I

V

D

G

P

P

L

F

V

V

E

D

A

A

G

G

Y

Y

R

R

V

V

I

I

L

L

L

K

D

D

C

S

P

P

G

G

W

F

G

N

K

K

S

S

D

D

S

A

I

V

V

V

N

M

S

D

G

E

S

Q

R

R

S

G

D

L

L

V

N

N

A

A

R

R

V

A

L

V

K

K

S

G

V

L

V

M

D

D

Q

A

L

L

D

D

I

I

S

D

K

R

V

A

H

H

L

L

L

V

G

G

N
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N

S
x
A

M
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M

G

G

H

A

S

T

A

A

V

L

A

N

F

F

T

A

L

L

T

E

W

Y

P

P

E

D

R

R

V

I

G

G

K

K

L

L

V

I

L

L

M

M

G

G

G

P

G
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G

T

G

G

L

G

G

M

P

S

S

L

M

F

F

T

A

P

P

M

M

P

P

T

M

E

E

G

G

I
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I

K

K

L

L

N

F

G

K

L

L

Y

Y

R

A

E

E

P

P

T

S

I

Y

E

E

N

T

L

L

K

K

K

Q

M

M

M

L

N

Q

I

V

F
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F

V

L

F

Y

D

D

T

Q

R

S

D

L

L

I

T

T

D

E

A

E

L

L

F

L

A

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A

G

R
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R

L

W

N

E

N

A

M

I

L

Q

S

R

R

Q

R

P

E

E

H

H

L

L

D

K

N

N

F

F

V

L

K

I

S

S

L

A

E

Q

A

K

N

A

P

P

K
x
L

Q

S

F

T

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W

D

D

F

V

S

T

P

A

H

R

L

L

G

G

E

E

I

I

R

K

A

A

Q

K

T

T

L

F

I

I

V

T

W

W

G

G

R

R

N

D

D
|
D

R

R

F
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F

V
|
V

P

P

M

L

D

D

A

H

G

G

L

L

R

K

L

L

A

W

G

N

I

I

N

D

G

D

S

A

E

R

L

L

H

H

I

V

Y

F

R

S

D

K

C

C

G

G

H
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H

W
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W

A

A

Q

Q

W

W

E

E

H

H

A

A

E

D

S

E

F

F

N

N

Q

R

L

L

V

V

L

I

D

D

F

F

L

L

active site: G39 (≠ S44), G40 (= G45), G42 (= G47), N108 (= N113), A109 (≠ S114), M110 (= M115), R187 (= R192), D234 (= D239), H262 (= H267), W263 (= W268)
binding 3-fluoro-6-(4-fluorophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid: G38 (= G43), G39 (≠ S44), G40 (= G45), A109 (≠ S114), M110 (= M115), G135 (= G140), I150 (= I155), F172 (= F177), L210 (≠ K215), F236 (= F241), V237 (= V242), H262 (= H267)

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)
51% identity, 97% coverage: 7:285/288 of query aligns to 2:280/283 of 2rhtA

query
sites
2rhtA

T

T

E

E

A

S

T

T

S

S

R

K

F

F

L

V

N

K

V

I

E

N

E

E

N

K

G

G

-

F

E

S

T

D

L

F

R

N

I

I

H

H

F

Y

N

N

D

E

C

A

G

G

Q

N

G

G

D

-

E

E

T

T

V

V

V

I

L

M

L

L

H

H

G
|
G

S
x
G

G
|
G

P

P

G
|
G

A

A

T

G

G

G

W

W

A

S

N

N

F

Y

S

Y

R

R

N

N

I

V

D

G

P

P

L

F

V

V

E

D

A

A

G

G

Y

Y

R

R

V

V

I

I

L

L

L

K

D

D

C

S

P

P

G

G

W

F

G

N

K

K

S

S

D

D

S

A

I

V

V

V

N

M

S

D

G

E

S

Q

R

R

S

G

D

L

L

V

N

N

A

A

R

R

V

A

L

V

K

K

S

G

V

L

V

M

D

D

Q

A

L

L

D

D

I

I

S

D

K

R

V

A

H

H

L

L

L

V

G

G

N
|
N

S
x
A

M
|
M

G

G

H

A

S

T

A

A

V

L

A

N

F

F

T

A

L

L

T

E

W

Y

P

P

E

D

R

R

V

I

G

G

K

K

L

L

V

I

L

L

M

M

G

G

G

P

G

G

T

G

G

L

G

G

M

P

S

S

L

M

F

F

T

A

P

P

M

M

P

P

T

M

E

E

G

G

I
|
I

K

K

L

L

L
|
L

N

F

G

K

L

L

Y

Y

R

A

E

E

P

P

T

S

I

Y

E

E

N

T

L

L

K

K

K

Q

M

M

M

L

N

Q

I

V

F
|
F

V

L

F

Y

D

D

T

Q

R

S

D

L

L

I

T

T

D

E

A

E

L

L

F

L

A

Q

A

G

R
|
R

L

W

N

E

N

A

M

I

L

Q

S

R

R

Q

R

P

E

E

H

H

L

L

D

K

N

N

F

F

V

L

K

I

S

S

L

A

E

Q

A

K

N

A

P

P

K

L

Q

S

F

T

P

W

D

D

F

V

S

T

P

A

H

R

L

L

G

G

E

E

I

I

R

K

A

A

Q

K

T

T

L

F

I

I

V

T

W

W

G

G

R

R

N

D

D
|
D

R

R

F
|
F

V
|
V

P

P

M

L

D

D

A

H

G

G

L

L

R

K

L

L

A

W

G

N

I

I

N

D

G

D

S

A

E

R

L

L

H

H

I

V

Y

F

R

S

D

K

C

C

G

G

H
|
H

W
|
W

A

A

Q

Q

W

W

E

E

H

H

A

A

E

D

S

E

F

F

N

N

Q

R

L

L

V

V

L

I

D

D

F

F

L

L

active site: G39 (≠ S44), G40 (= G45), G42 (= G47), N108 (= N113), A109 (≠ S114), M110 (= M115), R187 (= R192), D234 (= D239), H262 (= H267), W263 (= W268)
binding (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid: G38 (= G43), G39 (≠ S44), G40 (= G45), A109 (≠ S114), M110 (= M115), I150 (= I155), L153 (= L158), F172 (= F177), R187 (= R192), F236 (= F241), V237 (= V242), H262 (= H267)

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)
51% identity, 97% coverage: 7:285/288 of query aligns to 2:280/283 of 2puhA

query
sites
2puhA

T

T

E

E

A

S

T

T

S

S

R

K

F

F

L

V

N

K

V

I

E

N

E

E

N

K

G

G

-

F

E

S

T

D

L

F

R

N

I

I

H

H

F

Y

N

N

D

E

C

A

G

G

Q

N

G

G

D

-

E

E

T

T

V

V

V

I

L

M

L

L

H

H

G
|
G

S
x
G

G
|
G

P

P

G
|
G

A

A

T

G

G

G

W

W

A

S

N

N

F

Y

S

Y

R

R

N

N

I

V

D

G

P

P

L

F

V

V

E

D

A

A

G

G

Y

Y

R

R

V

V

I

I

L

L

L

K

D

D

C

S

P

P

G

G

W

F

G

N

K

K

S

S

D

D

S

A

I

V

V

V

N

M

S

D

G

E

S

Q

R

R

S

G

D

L

L

V

N

N

A

A

R

R

V

A

L

V

K

K

S

G

V

L

V

M

D

D

Q

A

L

L

D

D

I

I

S

D

K

R

V

A

H

H

L

L

L

V

G

G

N
|
N

S
x
A

M
|
M

G

G

H

A

S

T

A

A

V

L

A

N

F

F

T

A

L

L

T

E

W

Y

P

P

E

D

R

R

V

I

G

G

K

K

L

L

V

I

L

L

M

M

G

G

G

P

G

G

T

G

G

L

G

G

M

P

S

S

L

M

F

F

T

A

P

P

M

M

P

P

T

M

E

E

G

G

I
|
I

K

K

L

L

N

F

G

K

L

L

Y

Y

R

A

E

E

P

P

T

S

I

Y

E

E

N

T

L

L

K

K

K

Q

M

M

M

L

N

Q

I

V

F
|
F

V

L

F

Y

D

D

T

Q

R

S

D

L

L

I

T

T

D

E

A

E

L

L

F

L

A

Q

A

G

R
|
R

L

W

N

E

N

A

M

I

L

Q

S

R

R

Q

R

P

E

E

H

H

L

L

D

K

N

N

F

F

V

L

K

I

S

S

L

A

E

Q

A

K

N

A

P

P

K
x
L

Q

S

F

T

P
x
W

D

D

F

V

S

T

P

A

H

R

L

L

G

G

E

E

I

I

R

K

A

A

Q

K

T

T

L

F

I

I

V

T

W

W

G

G

R

R

N

D

D
|
D

R

R

F

F

V
|
V

P

P

M

L

D

D

A

H

G

G

L

L

R

K

L

L

A

W

G

N

I

I

N

D

G

D

S

A

E

R

L

L

H

H

I

V

Y

F

R

S

D

K

C

C

G

G

H
|
H

W
|
W

A

A

Q

Q

W

W

E

E

H

H

A

A

E

D

S

E

F

F

N

N

Q

R

L

L

V

V

L

I

D

D

F

F

L

L

active site: G39 (≠ S44), G40 (= G45), G42 (= G47), N108 (= N113), A109 (≠ S114), M110 (= M115), R187 (= R192), D234 (= D239), H262 (= H267), W263 (= W268)
binding (3e)-2,6-dioxo-6-phenylhex-3-enoate: G38 (= G43), G39 (≠ S44), G40 (= G45), N108 (= N113), A109 (≠ S114), M110 (= M115), I150 (= I155), F172 (= F177), R187 (= R192), L210 (≠ K215), W213 (≠ P218), V237 (= V242), H262 (= H267), W263 (= W268)

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)
51% identity, 97% coverage: 7:285/288 of query aligns to 2:280/283 of 2pujA

query
sites
2pujA

T

T

E

E

A

S

T

T

S

S

R

K

F

F

L

V

N

K

V

I

E

N

E

E

N

K

G

G

-

F

E

S

T

D

L

F

R

N

I

I

H

H

F

Y

N

N

D

E

C

A

G

G

Q

N

G

G

D

-

E

E

T

T

V

V

V

I

L

M

L

L

H

H

G
|
G

S
x
G

G
|
G

P

P

G
|
G

A

A

T

G

G

G

W

W

A

S

N

N

F

Y

S

Y

R

R

N

N

I

V

D

G

P

P

L

F

V

V

E

D

A

A

G

G

Y

Y

R

R

V

V

I

I

L

L

L

K

D

D

C

S

P

P

G

G

W

F

G

N

K

K

S

S

D

D

S

A

I

V

V

V

N

M

S

D

G

E

S

Q

R

R

S

G

D

L

L

V

N

N

A

A

R

R

V

A

L

V

K

K

S

G

V

L

V

M

D

D

Q

A

L

L

D

D

I

I

S

D

K

R

V

A

H

H

L

L

L

V

G

G

N
|
N

S
x
A

M
|
M

G

G

H

A

S

T

A

A

V

L

A

N

F

F

T

A

L

L

T

E

W

Y

P

P

E

D

R

R

V

I

G

G

K

K

L

L

V

I

L

L

M

M

G

G

G

P

G
|
G

T

G

G

L

G

G

M

P

S

S

L

M

F

F

T

A

P

P

M

M

P

P

T

M

E

E

G

G

I
|
I

K

K

L

L

L
|
L

N

F

G

K

L

L

Y

Y

R

A

E

E

P

P

T

S

I

Y

E

E

N

T

L

L

K

K

K

Q

M

M

M

L

N

Q

I

V

F
|
F

V

L

F

Y

D

D

T

Q

R

S

D

L

L

I

T

T

D

E

A

E

L

L

F

L

A

Q

A

G

R
|
R

L

W

N

E

N

A

M

I

L

Q

S

R

R

Q

R

P

E

E

H

H

L

L

D

K

N

N

F

F

V

L

K

I

S

S

L

A

E

Q

A

K

N

A

P

P

K

L

Q

S

F

T

P

W

D

D

F

V

S

T

P

A

H

R

L

L

G

G

E

E

I

I

R

K

A

A

Q

K

T

T

L

F

I

I

V

T

W

W

G

G

R

R

N

D

D
|
D

R

R

F

F

V
|
V

P

P

M

L

D

D

A

H

G

G

L

L

R

K

L

L

A

W

G

N

I

I

N

D

G

D

S

A

E

R

L

L

H

H

I

V

Y

F

R

S

D

K

C

C

G

G

H
x
A

W
|
W

A

A

Q

Q

W

W

E

E

H

H

A

A

E

D

S

E

F

F

N

N

Q

R

L

L

V

V

L

I

D

D

F

F

L

L

active site: G39 (≠ S44), G40 (= G45), G42 (= G47), N108 (= N113), A109 (≠ S114), M110 (= M115), R187 (= R192), D234 (= D239), A262 (≠ H267), W263 (= W268)
binding (2e,4e)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid: G38 (= G43), G39 (≠ S44), G40 (= G45), A109 (≠ S114), M110 (= M115), G135 (= G140), I150 (= I155), L153 (= L158), F172 (= F177), R187 (= R192), V237 (= V242)

5jzbA Crystal structure of hsad bound to 3,5-dichlorobenzene sulphonamide (see paper)
41% identity, 97% coverage: 7:285/288 of query aligns to 2:281/282 of 5jzbA

query
sites
5jzbA

T

T

E

F

A

E

A

S

T

T

S

S

R

R

F

F

L

A

N

E

V

V

E

D

E

V

N

D

G

G

E

-

T

P

L

L

R

K

I

L

H

H

F

Y

N

H

D

E

C

A

G

G

Q

V

G

G

-

N

D

D

E

Q

T

T

V

V

L

L

H

H

G

G

S
x
G

G
|
G

P

P

G
|
G

A

A

T

A

G

S

W

W

A

T

N

N

F

F

S

S

R

R

N

N

I

I

D

A

P

V

L

L

V

A

E

R

A

H

G

-

Y

F

R

H

V

V

I

L

L

A

L

V

D

D

C

Q

P

P

G

G

W

Y

G

G

K

H

S

S

D

D

S

K

I

R

V

A

N

E

S

H

G

G

S

Q

R

F

S

N

D

R

L

Y

N

A

A

A

R

M

V

A

L

L

K

K

S

G

V

L

V

F

D

D

Q

Q

L

L

D

G

I

L

S

G

K

R

V

V

H

P

L

L

L

V

G

G

N
|
N

S
|
S

M
x
L

G

G

H

G

S

T

A

A

V

V

A

R

F

F

T

A

L

L

T

D

W

Y

P

P

E

A

R

R

V

A

G

G

K

R

L

L

V

V

L

L

M

M

G

G

G

P

G
|
G

T

G

G

L

G

S

M

I

S

N

L

L

F

F

T

A

P

P

M

D

P

P

T

T

E

E

G

G

I

V

K

K

L

R

L
|
L

N

S

G

K

L

F

Y

S

R

V

E

A

P

P

T

T

I

R

E

E

N

N

L

L

K

E

K

A

M

F

M

L

N

R

I

V

F

M

V

V

F

Y

D

D

T

K

R

N

D

L

L

I

T

T

D

P

A

E

L

L

F

V

A

D

A

Q

R
|
R

L

F

N

-

N

A

M

L

L

A

S

S

R

T

R

P

E

E

H

S

L

L

D

-

N

-

F

-

V

-

K

T

S

A

L

T

E

R

A

A

N

M

P

G

K

K

Q

S

F

F

-

A

-

G

P

A

D

D

F

F

S

E

P

A

-

G

-

M

-

W

-

R

H

E

L

V

G

Y

E

R

I

L

R

R

A

Q

Q

P

T

V

L

L

I

L

V

I

W

W

G

G

R

R

N

E

D
|
D

R

R

F

V

V
x
N

P

P

M

L

D

D

A

G

G

A

L

L

R

V

L

A

L

L

A

K

G

T

I

I

N

P

G

R

S

A

E

Q

L

L

H

H

I

V

Y

F

R

G

D

Q

C

C

G

G

H
|
H

W
|
W

A

V

Q

Q

W

V

E

E

H

K

A

F

E

D

S

E

F

F

N

N

Q

K

L

L

V

T

L

I

D

E

F

F

L

L

active site: G39 (≠ S44), G40 (= G45), G42 (= G47), N107 (= N113), S108 (= S114), L109 (≠ M115), R186 (= R192), D235 (= D239), H263 (= H267), W264 (= W268)
binding 3,5-dichlorobenzene-1-sulfonamide: G39 (≠ S44), G40 (= G45), S108 (= S114), L109 (≠ M115), G134 (= G140), L152 (= L158), N238 (≠ V242)

7zm4A Crystal structure of hsad from mycobacterium tuberculosis in complex with cyclipostin-like inhibitor cyc31 (see paper)
41% identity, 97% coverage: 7:285/288 of query aligns to 2:281/284 of 7zm4A

query
sites
7zm4A

T

T

E

F

A

E

A

S

T

T

S

S

R

R

F

F

L

A

N

E

V

V

E

D

E

V

N

D

G

G

E

-

T

P

L

L

R

K

I

L

H

H

F

Y

N

H

D

E

C

A

G

G

Q

V

G

G

-

N

D

D

E

Q

T

T

V

V

L

L

H

H

G
|
G

S
x
G

G

G

P

P

G

G

A

A

T

A

G

S

W

W

A

T

N

N

F

F

S

S

R

R

N

N

I

I

D

A

P

V

L

L

V

A

E

R

A

H

G

-

Y

F

R

H

V

V

I

L

L

A

L

V

D

D

C

Q

P

P

G

G

W

Y

G

G

K

H

S

S

D

D

S

K

I

R

V

A

N

E

S

H

G

G

S

Q

R

F

S

N

D

R

L

Y

N

A

A

A

R

M

V

A

L

L

K

K

S

G

V

L

V

F

D

D

Q

Q

L

L

D

G

I

L

S

G

K

R

V

V

H

P

L

L

L

V

G

G

N

N

S
|
S

M
x
L

G

G

H

G

S

T

A

A

V

V

A

R

F

F

T

A

L

L

T

D

W

Y

P

P

E

A

R

R

V

A

G

G

K

R

L

L

V

V

L

L

M

M

G

G

G

P

G

G

T

G

G

L

G

S

M

I

S

N

L

L

F

F

T

A

P

P

M

D

P

P

T

T

E

E

G

G

I

V

K

K

L

R

L

L

N

S

G

K

L

F

Y
x
S

R

V

E

A

P

P

T

T

I

R

E

E

N

N

L

L

K

E

K

A

M

F

M

L

N

R

I

V

F

M

V

V

F

Y

D

D

T

K

R

N

D

L

L

I

T

T

D

P

A

E

L

L

F

V

A

D

A

Q

R

R

L

F

N

-

N

A

M

L

L

A

S

S

R

T

R

P

E

E

H

S

L

L

D

-

N

-

F

-

V

-

K

T

S

A

L

T

E

R

A

A

N

M

P

G

K

K

Q

S

F

F

-

A

-

G

P

A

D

D

F

F

S

E

P

A

-

G

-

M

-

W

-

R

H

E

L

V

G

Y

E

R

I

L

R

R

A

Q

Q

P

T

V

L

L

I

L

V

I

W

W

G

G

R

R

N

E

D

D

R

R

F

V

V

N

P

P

M

L

D

D

A

G

G

A

L

L

R

V

L

A

L

L

A

K

G

T

I

I

N

P

G

R

S

A

E

Q

L

L

H

H

I

V

Y

F

R

G

D

Q

C

C

G

G

H
|
H

W

W

A

V

Q

Q

W

V

E

E

H

K

A

F

E

D

S

E

F

F

N

N

Q

K

L

L

V

T

L

I

D

E

F

F

L

L

binding undecyl dihydrogen phosphate: G38 (= G43), G39 (≠ S44), S108 (= S114), L109 (≠ M115), S156 (≠ Y162), H263 (= H267)

7zm3A Crystal structure of hsad from mycobacterium tuberculosis in complex with cyclipostin-like inhibitor cyc17 (see paper)
41% identity, 97% coverage: 7:285/288 of query aligns to 2:281/284 of 7zm3A

query
sites
7zm3A

T

T

E

F

A

E

A

S

T

T

S

S

R

R

F

F

L

A

N

E

V

V

E

D

E

V

N

D

G

G

E

-

T

P

L

L

R

K

I

L

H

H

F

Y

N

H

D

E

C

A

G

G

Q

V

G

G

-

N

D

D

E

Q

T

T

V

V

L

L

H

H

G

G

S
x
G

G

G

P

P

G

G

A

A

T

A

G

S

W

W

A

T

N

N

F

F

S

S

R

R

N

N

I

I

D

A

P

V

L

L

V

A

E

R

A

H

G

-

Y

F

R

H

V

V

I

L

L

A

L

V

D

D

C

Q

P

P

G

G

W

Y

G

G

K

H

S

S

D

D

S

K

I

R

V

A

N

E

S

H

G

G

S

Q

R

F

S

N

D

R

L

Y

N

A

A

A

R

M

V

A

L

L

K

K

S

G

V

L

V

F

D

D

Q

Q

L

L

D

G

I

L

S

G

K

R

V

V

H

P

L

L

L

V

G

G

N

N

S
|
S

M
x
L

G

G

H

G

S

T

A

A

V

V

A

R

F

F

T

A

L

L

T

D

W

Y

P

P

E

A

R

R

V

A

G

G

K

R

L

L

V

V

L

L

M

M

G

G

G

P

G

G

T

G

G

L

G

S

M

I

S

N

L

L

F

F

T

A

P

P

M

D

P

P

T

T

E

E

G

G

I

V

K

K

L

R

L

L

N

S

G

K

L

F

Y

S

R

V

E

A

P

P

T

T

I

R

E

E

N

N

L

L

K

E

K

A

M

F

M

L

N

R

I

V

F

M

V

V

F

Y

D

D

T

K

R

N

D

L

L

I

T

T

D

P

A

E

L

L

F

V

A

D

A

Q

R

R

L

F

N

-

N

A

M

L

L

A

S

S

R

T

R

P

E

E

H

S

L

L

D

-

N

-

F

-

V

-

K

T

S

A

L

T

E

R

A

A

N

M

P

G

K

K

Q

S

F

F

-

A

-

G

P

A

D

D

F

F

S

E

P

A

-

G

-

M

-

W

-

R

H

E

L

V

G

Y

E

R

I

L

R

R

A

Q

Q

P

T

V

L

L

I

L

V

I

W

W

G

G

R

R

N

E

D

D

R

R

F

V

V

N

P

P

M

L

D

D

A

G

G

A

L

L

R

V

L

A

L

L

A

K

G

T

I

I

N

P

G

R

S

A

E

Q

L

L

H

H

I

V

Y

F

R

G

D

Q

C

C

G

G

H
|
H

W

W

A

V

Q

Q

W

V

E

E

H

K

A

F

E

D

S

E

F

F

N

N

Q

K

L

L

V

T

L

I

D

E

F

F

L

L

binding hexadecyl dihydrogen phosphate: G39 (≠ S44), S108 (= S114), L109 (≠ M115), H263 (= H267)

7zm2A Crystal structure of hsad from mycobacterium tuberculosis in complex with cyclophostin-like inhibitor cyc8b (see paper)
41% identity, 97% coverage: 7:285/288 of query aligns to 2:281/284 of 7zm2A

query
sites
7zm2A

T

T

E

F

A

E

A

S

T

T

S

S

R

R

F

F

L

A

N

E

V

V

E

D

E

V

N

D

G

G

E

-

T

P

L

L

R

K

I

L

H

H

F

Y

N

H

D

E

C

A

G

G

Q

V

G

G

-

N

D

D

E

Q

T

T

V

V

L

L

H

H

G

G

S
x
G

G

G

P

P

G

G

A

A

T

A

G

S

W

W

A

T

N

N

F

F

S

S

R

R

N

N

I

I

D

A

P

V

L

L

V

A

E

R

A

H

G

-

Y

F

R

H

V

V

I

L

L

A

L

V

D

D

C

Q

P

P

G

G

W

Y

G

G

K

H

S

S

D

D

S

K

I

R

V

A

N

E

S

H

G

G

S

Q

R

F

S

N

D

R

L

Y

N

A

A

A

R

M

V

A

L

L

K

K

S

G

V

L

V

F

D

D

Q

Q

L

L

D

G

I

L

S

G

K

R

V

V

H

P

L

L

L

V

G

G

N

N

S
|
S

M
x
L

G

G

H

G

S

T

A

A

V

V

A

R

F

F

T

A

L

L

T

D

W

Y

P

P

E

A

R

R

V

A

G

G

K

R

L

L

V

V

L

L

M

M

G

G

G

P

G

G

T

G

G

L

G

S

M

I

S

N

L

L

F

F

T

A

P

P

M

D

P

P

T

T

E

E

G

G

I

V

K

K

L

R

L

L

N

S

G

K

L

F

Y

S

R

V

E

A

P

P

T

T

I

R

E

E

N

N

L

L

K

E

K

A

M

F

M

L

N

R

I

V

F

M

V

V

F

Y

D

D

T

K

R

N

D

L

L

I

T

T

D

P

A

E

L

L

F

V

A

D

A

Q

R

R

L

F

N

-

N

A

M

L

L

A

S

S

R

T

R

P

E

E

H

S

L

L

D

-

N

-

F

-

V

-

K

T

S

A

L

T

E

R

A

A

N

M

P

G

K

K

Q

S

F

F

-

A

-

G

P

A

D

D

F

F

S

E

P

A

-

G

-

M

-

W

-

R

H

E

L

V

G

Y

E

R

I

L

R

R

A

Q

Q

P

T

V

L

L

I

L

V

I

W

W

G

G

R

R

N

E

D

D

R

R

F

V

V

N

P

P

M

L

D

D

A

G

G

A

L

L

R

V

L

A

L

L

A

K

G

T

I

I

N

P

G

R

S

A

E

Q

L

L

H

H

I

V

Y

F

R

G

D

Q

C

C

G

G

H
|
H

W

W

A

V

Q

Q

W

V

E

E

H

K

A

F

E

D

S

E

F

F

N

N

Q

K

L

L

V

T

L

I

D

E

F

F

L

L

binding methoxy-[(3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]pentadecyl]phosphinic acid: G39 (≠ S44), S108 (= S114), L109 (≠ M115), H263 (= H267)

7zm1A Crystal structure of hsad from mycobacterium tuberculosis in complex with cyclophostin-like inhibitor cyc7b (see paper)
41% identity, 97% coverage: 7:285/288 of query aligns to 2:281/284 of 7zm1A

query
sites
7zm1A

T

T

E

F

A

E

A

S

T

T

S

S

R

R

F

F

L

A

N

E

V

V

E

D

E

V

N

D

G

G

E

-

T

P

L

L

R

K

I

L

H

H

F

Y

N

H

D

E

C

A

G

G

Q

V

G

G

-

N

D

D

E

Q

T

T

V

V

L

L

H

H

G
|
G

S
x
G

G

G

P

P

G

G

A

A

T

A

G

S

W

W

A

T

N

N

F

F

S

S

R

R

N

N

I

I

D

A

P

V

L

L

V

A

E

R

A

H

G

-

Y

F

R

H

V

V

I

L

L

A

L

V

D

D

C

Q

P

P

G

G

W

Y

G

G

K

H

S

S

D

D

S

K

I

R

V

A

N

E

S

H

G

G

S

Q

R

F

S

N

D

R

L

Y

N

A

A

A

R

M

V

A

L

L

K

K

S

G

V

L

V

F

D

D

Q

Q

L

L

D

G

I

L

S

G

K

R

V

V

H

P

L

L

L

V

G

G

N

N

S
|
S

M
x
L

G

G

H

G

S

T

A

A

V

V

A

R

F

F

T

A

L

L

T

D

W

Y

P

P

E

A

R

R

V

A

G

G

K

R

L

L

V

V

L

L

M

M

G

G

G

P

G
|
G

T

G

G

L

G

S

M

I

S

N

L

L

F

F

T

A

P

P

M

D

P

P

T

T

E

E

G

G

I

V

K

K

L

R

L

L

N

S

G

K

L

F

Y
x
S

R

V

E

A

P

P

T

T

I

R

E

E

N

N

L

L

K

E

K

A

M

F

M

L

N

R

I

V

F

M

V

V

F

Y

D

D

T

K

R

N

D

L

L

I

T

T

D

P

A

E

L

L

F

V

A

D

A

Q

R

R

L

F

N

-

N

A

M

L

L

A

S

S

R

T

R

P

E

E

H

S

L

L

D

-

N

-

F

-

V

-

K

T

S

A

L

T

E

R

A

A

N

M

P

G

K

K

Q

S

F
|
F

-

A

-

G

P

A

D

D

F

F

S

E

P

A

-

G

-

M

-

W

-

R

H

E

L

V

G

Y

E

R

I

L

R

R

A

Q

Q

P

T

V

L

L

I

L

V

I

W

W

G

G

R

R

N

E

D

D

R

R

F

V

V

N

P

P

M

L

D

D

A

G

G

A

L

L

R

V

L

A

L

L

A

K

G

T

I

I

N

P

G

R

S

A

E

Q

L

L

H

H

I

V

Y

F

R

G

D

Q

C

C

G

G

H
|
H

W

W

A

V

Q

Q

W

V

E

E

H

K

A

F

E

D

S

E

F

F

N

N

Q

K

L

L

V

T

L

I

D

E

F

F

L

L

binding methoxy-[(~{E},3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]tridec-11-enyl]phosphinous acid: G38 (= G43), G39 (≠ S44), S108 (= S114), L109 (≠ M115), G134 (= G140), S156 (≠ Y162), F206 (= F217), H263 (= H267)

5jzsB Hsad bound to 3,5-dichloro-4-hydroxybenzoic acid (see paper)
41% identity, 97% coverage: 7:285/288 of query aligns to 2:281/284 of 5jzsB

query
sites
5jzsB

T

T

E

F

A

E

A

S

T

T

S

S

R

R

F

F

L

A

N

E

V

V

E

D

E

V

N

D

G

G

E

-

T

P

L

L

R

K

I

L

H

H

F

Y

N

H

D

E

C

A

G

G

Q

V

G

G

-

N

D

D

E

Q

T

T

V

V

L

L

H

H

G

G

S
x
G

G
|
G

P

P

G
|
G

A

A

T

A

G

S

W

W

A

T

N

N

F

F

S

S

R

R

N

N

I

I

D

A

P

V

L

L

V

A

E

R

A

H

G

-

Y

F

R

H

V

V

I

L

L

A

L

V

D

D

C

Q

P

P

G

G

W

Y

G

G

K

H

S

S

D

D

S

K

I

R

V

A

N

E

S

H

G

G

S

Q

R

F

S

N

D

R

L

Y

N

A

A

A

R

M

V

A

L

L

K

K

S

G

V

L

V

F

D

D

Q

Q

L

L

D

G

I

L

S

G

K

R

V

V

H

P

L

L

L

V

G

G

N
|
N

S
|
S

M
x
L

G

G

H

G

S

T

A

A

V

V

A

R

F

F

T

A

L

L

T

D

W

Y

P

P

E

A

R

R

V

A

G

G

K

R

L

L

V

V

L

L

M

M

G

G

G

P

G

G

T

G

G

L

G

S

M

I

S

N

L

L

F

F

T

A

P

P

M

D

P

P

T

T

E

E

G
|
G

I
x
V

K

K

L

R

L
|
L

N

S

G

K

L

F

Y

S

R

V

E

A

P

P

T

T

I

R

E

E

N

N

L

L

K

E

K

A

M

F

M

L

N

R

I

V

F

M

V

V

F

Y

D

D

T

K

R

N

D

L

L

I

T

T

D

P

A

E

L

L

F

V

A

D

A

Q

R
|
R

L

F

N

-

N

A

M

L

L

A

S

S

R

T

R

P

E

E

H

S

L

L

D

-

N

-

F

-

V

-

K

T

S

A

L

T

E

R

A

A

N

M

P

G

K

K

Q

S

F

F

-

A

-

G

P

A

D

D

F

F

S

E

P

A

-

G

-

M

-

W

-

R

H

E

L

V

G

Y

E

R

I

L

R

R

A

Q

Q

P

T

V

L

L

I

L

V

I

W

W

G

G

R

R

N

E

D
|
D

R

R

F
x
V

V

N

P

P

M

L

D

D

A

G

G

A

L

L

R

V

L

A

L

L

A

K

G

T

I

I

N

P

G

R

S

A

E

Q

L

L

H

H

I

V

Y

F

R

G

D

Q

C

C

G

G

H
|
H

W
|
W

A

V

Q

Q

W

V

E

E

H

K

A

F

E

D

S

E

F

F

N

N

Q

K

L

L

V

T

L

I

D

E

F

F

L

L

active site: G39 (≠ S44), G40 (= G45), G42 (= G47), N107 (= N113), S108 (= S114), L109 (≠ M115), R186 (= R192), D235 (= D239), H263 (= H267), W264 (= W268)
binding 3,5-dichloro-4-hydroxybenzoic acid: G39 (≠ S44), S108 (= S114), G148 (= G154), V149 (≠ I155), L152 (= L158), V237 (≠ F241)

5jz9A Crystal structure of hsad bound to 3,5-dichloro-4- hydroxybenzenesulphonic acid (see paper)
41% identity, 97% coverage: 7:285/288 of query aligns to 2:281/284 of 5jz9A

query
sites
5jz9A

T

T

E

F

A

E

A

S

T

T

S

S

R

R

F

F

L

A

N

E

V

V

E

D

E

V

N

D

G

G

E

-

T

P

L

L

R

K

I

L

H

H

F

Y

N

H

D

E

C

A

G

G

Q

V

G

G

-

N

D

D

E

Q

T

T

V

V

L

L

H

H

G
|
G

S
x
G

G
|
G

P

P

G
|
G

A

A

T

A

G

S

W

W

A

T

N

N

F

F

S

S

R

R

N

N

I

I

D

A

P

V

L

L

V

A

E

R

A

H

G

-

Y

F

R

H

V

V

I

L

L

A

L

V

D

D

C

Q

P

P

G

G

W

Y

G

G

K

H

S

S

D

D

S

K

I

R

V

A

N

E

S

H

G

G

S

Q

R

F

S

N

D

R

L

Y

N

A

A

A

R

M

V

A

L

L

K

K

S

G

V

L

V

F

D

D

Q

Q

L

L

D

G

I

L

S

G

K

R

V

V

H

P

L

L

L

V

G

G

N
|
N

S
|
S

M
x
L

G

G

H

G

S

T

A

A

V

V

A

R

F

F

T

A

L

L

T

D

W

Y

P

P

E

A

R

R

V

A

G

G

K

R

L

L

V

V

L

L

M

M

G

G

G

P

G

G

T

G

G

L

G

S

M

I

S

N

L

L

F

F

T

A

P

P

M

D

P

P

T

T

E

E

G
|
G

I

V

K

K

L

R

L
|
L

N

S

G

K

L

F

Y

S

R

V

E

A

P

P

T

T

I

R

E

E

N

N

L

L

K

E

K

A

M
x
F

M

L

N

R

I

V

F
x
M

V

V

F

Y

D

D

T

K

R

N

D

L

L

I

T

T

D

P

A

E

L

L

F

V

A

D

A

Q

R
|
R

L

F

N

-

N

A

M

L

L

A

S

S

R

T

R

P

E

E

H

S

L

L

D

-

N

-

F

-

V

-

K

T

S

A

L

T

E

R

A

A

N

M

P

G

K

K

Q

S

F

F

-

A

-

G

P

A

D

D

F

F

S

E

P

A

-

G

-

M

-

W

-

R

H

E

L

V

G

Y

E

R

I

L

R

R

A

Q

Q

P

T

V

L

L

I

L

V

I

W

W

G

G

R

R

N

E

D
|
D

R

R

F
x
V

V

N

P

P

M

L

D

D

A

G

G

A

L

L

R

V

L

A

L

L

A

K

G

T

I

I

N

P

G

R

S

A

E

Q

L

L

H

H

I

V

Y

F

R

G

D

Q

C

C

G

G

H
|
H

W
|
W

A

V

Q

Q

W

V

E

E

H

K

A

F

E

D

S

E

F

F

N

N

Q

K

L

L

V

T

L

I

D

E

F

F

L

L

active site: G39 (≠ S44), G40 (= G45), G42 (= G47), N107 (= N113), S108 (= S114), L109 (≠ M115), R186 (= R192), D235 (= D239), H263 (= H267), W264 (= W268)
binding 3,5-dichloro-4-hydroxybenzene-1-sulfonic acid: G38 (= G43), G39 (≠ S44), G40 (= G45), S108 (= S114), G148 (= G154), L152 (= L158), F167 (≠ M173), M171 (≠ F177), V237 (≠ F241), H263 (= H267), W264 (= W268)

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)
41% identity, 97% coverage: 7:285/288 of query aligns to 8:287/291 of P9WNH5

query
sites
P9WNH5

T

T

E

F

A

E

A

S

T

T

S

S

R

R

F

F

L

A

N

E

V

V

E

D

E

V

N

D

G

G

E

-

T

P

L

L

R

K

I

L

H

H

F

Y

N

H

D

E

C

A

G

G

Q

V

G

G

-

N

D

D

E

Q

T

T

V

V

L

L

H

H

G

G

S

G

G

G

P

P

G

G

A

A

T

A

G

S

W

W

A

T

N

N

F

F

S

S

R

R

N

N

I

I

D

A

P

V

L

L

V

A

E

R

A

H

G

-

Y

F

R

H

V

V

I

L

L

A

L

V

D

D

C

Q

P

P

G

G

W

Y

G

G

K

H

S

S

D

D

S

K

I

R

V

A

N

E

S

H

G

G

S

Q

R

F

S

N

D

R

L

Y

N

A

A

A

R

M

V

A

L

L

K

K

S

G

V

L

V

F

D

D

Q

Q

L

L

D

G

I

L

S

G

K

R

V

V

H

P

L

L

L

V

G

G

N

N

S
|
S

M

L

G

G

H

G

S

T

A

A

V

V

A

R

F

F

T

A

L

L

T

D

W

Y

P

P

E

A

R

R

V

A

G

G

K

R

L

L

V

V

L

L

M

M

G

G

G

P

G

G

T

G

G

L

G

S

M

I

S

N

L

L

F

F

T

A

P

P

M

D

P

P

T

T

E

E

G

G

I

V

K

K

L

R

L

L

N

S

G

K

L

F

Y

S

R

V

E

A

P

P

T

T

I

R

E

E

N

N

L

L

K

E

K

A

M

F

M

L

N

R

I

V

F

M

V

V

F

Y

D

D

T

K

R

N

D

L

L

I

T

T

D

P

A

E

L

L

F

V

A

D

A

Q

R

R

L

F

N

-

N

A

M

L

L

A

S

S

R

T

R

P

E

E

H

S

L

L

D

-

N

-

F

-

V

-

K

T

S

A

L

T

E

R

A

A

N

M

P

G

K

K

Q

S

F

F

-

A

-

G

P

A

D

D

F

F

S

E

P

A

-

G

-

M

-

W

-

R

H

E

L

V

G

Y

E

R

I

L

R

R

A

Q

Q

P

T

V

L

L

I

L

V

I

W

W

G

G

R

R

N

E

D

D

R

R

F

V

V

N

P

P

M

L

D

D

A

G

G

A

L

L

R

V

L

A

L

L

A

K

G

T

I

I

N

P

G

R

S

A

E

Q

L

L

H

H

I

V

Y

F

R

G

D

Q

C

C

G

G

H

H

W

W

A

V

Q

Q

W

V

E

E

H

K

A

F

E

D

S

E

F

F

N

N

Q

K

L

L

V

T

L

I

D

E

F

F

L

L

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

2wufB Crystal structure of s114a mutant of hsad from mycobacterium tuberculosis in complex with 4,9dsha (see paper)
40% identity, 97% coverage: 7:285/288 of query aligns to 2:281/282 of 2wufB

query
sites
2wufB

T

T

E

F

A

E

A

S

T

T

S

S

R

R

F

F

L

A

N

E

V

V

E

D

E

V

N

D

G

G

E

-

T

P

L

L

R

K

I

L

H

H

F

Y

N

H

D

E

C

A

G

G

Q

V

G

G

-

N

D

D

E

Q

T

T

V

V

L

L

H

H

G
|
G

S
x
G

G
|
G

P

P

G
|
G

A

A

T

A

G

S

W

W

A

T

N

N

F

F

S

S

R

R

N

N

I

I

D

A

P

V

L

L

V

A

E

R

A

H

G

-

Y

F

R

H

V

V

I

L

L

A

L

V

D

D

C

Q

P

P

G

G

W

Y

G

G

K

H

S

S

D

D

S

K

I

R

V

A

N

E

S

H

G

G

S

Q

R

F

S

N

D

R

L

Y

N

A

A

A

R

M

V

A

L

L

K

K

S

G

V

L

V

F

D

D

Q

Q

L

L

D

G

I

L

S

G

K

R

V

V

H

P

L

L

L

V

G

G

N
|
N

S
x
A

M
x
L

G

G

H

G

S

T

A

A

V

V

A

R

F

F

T

A

L

L

T

D

W

Y

P

P

E

A

R

R

V

A

G

G

K

R

L

L

V

V

L

L

M

M

G

G

G

P

G

G

T

G

G

L

G

S

M

I

S

N

L

L

F

F

T

A

P

P

M

D

P

P

T

T

E

E

G

G

I

V

K

K

L

R

L
|
L

N

S

G

K

L

F

Y

S

R

V

E

A

P

P

T

T

I

R

E

E

N

N

L

L

K

E

K

A

M

F

M

L

N

R

I

V

F

M

V

V

F

Y

D

D

T

K

R

N

D

L

L

I

T

T

D

P

A

E

L

L

F

V

A

D

A

Q

R
|
R

L

F

N

-

N

A

M

L

L

A

S

S

R

T

R

P

E

E

H

S

L

L

D

-

N

-

F

-

V

-

K

T

S

A

L

T

E

R

A

A

N

M

P

G

K

K

Q

S

F
|
F

-

A

-

G

P

A

D

D

F

F

S

E

P

A

-

G

-

M

-

W

-

R

H

E

L

V

G

Y

E

R

I

L

R

R

A

Q

Q

P

T

V

L

L

I

L

V

I

W

W

G

G

R

R

N

E

D
|
D

R

R

F

V

V

N

P

P

M

L

D

D

A

G

G

A

L

L

R

V

L

A

L

L

A

K

G

T

I

I

N

P

G

R

S

A

E

Q

L

L

H

H

I

V

Y

F

R

G

D

Q

C

C

G

G

H
|
H

W
|
W

A

V

Q

Q

W

V

E

E

H

K

A

F

E

D

S

E

F

F

N

N

Q

K

L

L

V

T

L

I

D

E

F

F

L

L

active site: G39 (≠ S44), G40 (= G45), G42 (= G47), N107 (= N113), A108 (≠ S114), L109 (≠ M115), R186 (= R192), D235 (= D239), H263 (= H267), W264 (= W268)
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 (= G43), G39 (≠ S44), G40 (= G45), A108 (≠ S114), L109 (≠ M115), L152 (= L158), F206 (= F217), H263 (= H267), W264 (= W268)

2wueB Crystal structure of s114a mutant of hsad from mycobacterium tuberculosis in complex with hopoda (see paper)
40% identity, 97% coverage: 7:285/288 of query aligns to 2:281/282 of 2wueB

query
sites
2wueB

T

T

E

F

A

E

A

S

T

T

S

S

R

R

F

F

L

A

N

E

V

V

E

D

E

V

N

D

G

G

E

-

T

P

L

L

R

K

I

L

H

H

F

Y

N

H

D

E

C

A

G

G

Q

V

G

G

-

N

D

D

E

Q

T

T

V

V

L

L

H

H

G
|
G

S
x
G

G
|
G

P

P

G
|
G

A

A

T

A

G

S

W

W

A

T

N

N

F

F

S

S

R

R

N

N

I

I

D

A

P

V

L

L

V

A

E

R

A

H

G

-

Y

F

R

H

V

V

I

L

L

A

L

V

D

D

C

Q

P

P

G

G

W

Y

G

G

K

H

S

S

D

D

S

K

I

R

V

A

N

E

S

H

G

G

S

Q

R

F

S

N

D

R

L

Y

N

A

A

A

R

M

V

A

L

L

K

K

S

G

V

L

V

F

D

D

Q

Q

L

L

D

G

I

L

S

G

K

R

V

V

H

P

L

L

L

V

G

G

N
|
N

S
x
A

M
x
L

G

G

H

G

S

T

A

A

V

V

A

R

F

F

T

A

L

L

T

D

W

Y

P

P

E

A

R

R

V

A

G

G

K

R

L

L

V

V

L

L

M

M

G

G

G

P

G

G

T

G

G

L

G

S

M

I

S

N

L

L

F

F

T

A

P

P

M

D

P

P

T

T

E

E

G

G

I
x
V

K

K

L

R

L
|
L

N

S

G

K

L

F

Y

S

R

V

E

A

P

P

T

T

I

R

E

E

N

N

L

L

K

E

K

A

M

F

M

L

N

R

I

V

F

M

V

V

F

Y

D

D

T

K

R

N

D

L

L

I

T

T

D

P

A

E

L

L

F

V

A

D

A

Q

R
|
R

L

F

N

-

N

A

M

L

L

A

S

S

R

T

R

P

E

E

H

S

L

L

D

-

N

-

F

-

V

-

K

T

S

A

L

T

E

R

A

A

N
x
M

P

G

K

K

Q

S

F
|
F

-

A

-

G

P

A

D

D

F

F

S

E

P

A

-

G

-

M

-

W

-

R

H

E

L

V

G

Y

E

R

I

L

R

R

A

Q

Q

P

T

V

L

L

I

L

V

I

W

W

G

G

R

R

N

E

D
|
D

R

R

F
x
V

V

N

P

P

M

L

D

D

A

G

G

A

L

L

R

V

L

A

L

L

A

K

G

T

I

I

N

P

G

R

S

A

E

Q

L

L

H

H

I

V

Y

F

R

G

D

Q

C

C

G

G

H
|
H

W
|
W

A

V

Q

Q

W

V

E

E

H

K

A

F

E

D

S

E

F

F

N

N

Q

K

L

L

V

T

L

I

D

E

F

F

L

L

active site: G39 (≠ S44), G40 (= G45), G42 (= G47), N107 (= N113), A108 (≠ S114), L109 (≠ M115), R186 (= R192), D235 (= D239), H263 (= H267), W264 (= W268)
binding (3e,5r)-8-(2-chlorophenyl)-5-methyl-2,6-dioxooct-3-enoate: G38 (= G43), G39 (≠ S44), G40 (= G45), A108 (≠ S114), L109 (≠ M115), V149 (≠ I155), L152 (= L158), M202 (≠ N213), F206 (= F217), V237 (≠ F241), H263 (= H267)

2wugA Crystal structure of s114a mutant of hsad from mycobacterium tuberculosis in complex with hopda (see paper)
40% identity, 97% coverage: 7:285/288 of query aligns to 2:281/283 of 2wugA

query
sites
2wugA

T

T

E

F

A

E

A

S

T

T

S

S

R

R

F

F

L

A

N

E

V

V

E

D

E

V

N

D

G

G

E

-

T

P

L

L

R

K

I

L

H

H

F

Y

N

H

D

E

C

A

G

G

Q

V

G

G

-

N

D

D

E

Q

T

T

V

V

L

L

H

H

G
|
G

S
x
G

G
|
G

P

P

G
|
G

A

A

T

A

G

S

W

W

A

T

N

N

F

F

S

S

R

R

N

N

I

I

D

A

P

V

L

L

V

A

E

R

A

H

G

-

Y

F

R

H

V

V

I

L

L

A

L

V

D

D

C

Q

P

P

G

G

W

Y

G

G

K

H

S

S

D

D

S

K

I

R

V

A

N

E

S

H

G

G

S

Q

R

F

S

N

D

R

L

Y

N

A

A

A

R

M

V

A

L

L

K

K

S

G

V

L

V

F

D

D

Q

Q

L

L

D

G

I

L

S

G

K

R

V

V

H

P

L

L

L

V

G

G

N
|
N

S
x
A

M
x
L

G

G

H

G

S

T

A

A

V

V

A

R

F

F

T

A

L

L

T

D

W

Y

P

P

E

A

R

R

V

A

G

G

K

R

L

L

V

V

L

L

M

M

G

G

G

P

G

G

T

G

G

L

G

S

M

I

S

N

L

L

F

F

T

A

P

P

M

D

P

P

T

T

E

E

G

G

I

V

K

K

L

R

L

L

N

S

G

K

L

F

Y

S

R

V

E

A

P

P

T

T

I

R

E

E

N

N

L

L

K

E

K

A

M

F

M

L

N

R

I

V

F

M

V

V

F

Y

D

D

T

K

R

N

D

L

L

I

T

T

D

P

A

E

L

L

F

V

A

D

A

Q

R
|
R

L

F

N

-

N

A

M

L

L

A

S

S

R

T

R

P

E

E

H

S

L

L

D

-

N

-

F

-

V

-

K

T

S

A

L

T

E

R

A

A

N
x
M

P

G

K

K

Q

S

F

F

-

A

-

G

P

A

D

D

F

F

S

E

P

A

-

G

-

M

-

W

-

R

H

E

L

V

G

Y

E

R

I

L

R

R

A

Q

Q

P

T

V

L

L

I

L

V

I

W

W

G

G

R

R

N

E

D
|
D

R

R

F

V

V

N

P

P

M

L

D

D

A

G

G

A

L

L

R

V

L

A

L

L

A

K

G

T

I

I

N

P

G

R

S

A

E

Q

L

L

H

H

I

V

Y

F

R

G

D

Q

C

C

G

G

H
|
H

W
|
W

A

V

Q

Q

W

V

E

E

H

K

A

F

E

D

S

E

F

F

N

N

Q

K

L

L

V

T

L

I

D

E

F

F

L

L

active site: G39 (≠ S44), G40 (= G45), G42 (= G47), N107 (= N113), A108 (≠ S114), L109 (≠ M115), R186 (= R192), D235 (= D239), H263 (= H267), W264 (= W268)
binding (3e)-2,6-dioxo-6-phenylhex-3-enoate: G38 (= G43), G39 (≠ S44), G40 (= G45), A108 (≠ S114), L109 (≠ M115), M202 (≠ N213), H263 (= H267), W264 (= W268)

1iunB Meta-cleavage product hydrolase from pseudomonas fluorescens ip01 (cumd) s103a mutant hexagonal (see paper)
34% identity, 90% coverage: 27:285/288 of query aligns to 17:269/276 of 1iunB

query
sites
1iunB

H

N

F

Y

N

H

D

D

C

V

G

G

Q

E

G

G

D

-

E

Q

T

P

V

V

V

I

L

L

L

I

H

H

G

G

S
|
S

G
|
G

P

P

G
|
G

A

V

T

S

G

A

W

Y

A

A

N

N

F

W

S

R

R

L

N

T

I

I

D

-

P

P

L

A

V

L

E

S

A

K

G

F

Y

Y

R

R

V

V

I

I

L

A

L

P

D

D

C

M

P

V

G

G

W

F

G

G

K

F

S

T

D

D

S

R

I

P

V

E

N

N

S

Y

G

N

S

Y

R

S

S

K

D

D

L

S

N

W

A

V

R

D

V

H

L

I

K

I

S

G

V

I

V

M

D

D

Q

A

L

L

D

E

I

I

S

E

K

K

V

A

H

H

L

I

L

V

G

G

N
|
N

S
x
A

M
x
F

G

G

H

G

S

L

A

A

V

I

A

A

F

T

T

A

L

L

T

R

W

Y

P

S

E

E

R

R

V

V

G

D

K

R

L

M

V

V

L

L

M

M

G
|
G

G

A

T

G

G

T

G

R

M

F

S

D

L

V

F

-

T

-

P

-

M

-

P

-

T

T

E

E

G

G

I

L

K

N

L

A

L
x
V

N

W

G

G

L

Y

Y

-

R

-

E

T

P

P

T

S

I

I

E

E

N

N

L

M

K

R

K

N

M

L

N

D

I

I

F

F

V

A

F

Y

D

D

T

R

R

S

D

L

L

V

T

T

D

D

A

E

L

L

F

-

A

-

A

A

R

R

L

L

N
x
R

N

Y

M

E

L

A

S

S

R

I

R

Q

E

P

H

G

L

F

D

Q

N

E

F

S

V
x
F

K

S

S

S

L

M

E

F

A

P

N

E

P

P

K

R

Q

Q

-

R

-

W

-

I

-

D

-

A

F

L

P

A

D

S

F

S

S

D

P

E

H

D

L

I

G

K

E

T

I

L

R

P

A

N

Q

E

T

T

L

L

I

I

V

I

W

H

G

G

R

R

N

E

D
|
D

R

Q

F

V

V

V

P

P

M

L

D

S

A

S

G

S

L

L

R

R

L

L

L

G

A

E

G

L

I

I

N

D

G

R

S

A

E

Q

L

L

H
|
H

I

V

Y

F

R

G

D

R

C

C

G

G

H
|
H

W
|
W

A

T

Q

Q

W

I

E

E

H

Q

A

T

E

D

S
x
R

F

F

N

N

Q

R

L

L

V

V

L

V

D

E

F

F

L

F

active site: S33 (= S44), G34 (= G45), G36 (= G47), N101 (= N113), A102 (≠ S114), F103 (≠ M115), G126 (= G138), V141 (≠ L158), R173 (≠ N194), F186 (≠ V207), D223 (= D239), H251 (= H267), W252 (= W268)
binding acetate ion: H244 (= H260), R260 (≠ S276)

1ukaA Crystal structure of a meta-cleavage product hydrolase (cumd) complexed with (s)-2-methylbutyrate (see paper)
34% identity, 90% coverage: 27:285/288 of query aligns to 16:268/271 of 1ukaA

query
sites
1ukaA

H

N

F

Y

N

H

D

D

C

V

G

G

Q

E

G

G

D

-

E

Q

T

P

V

V

V

I

L

L

L

I

H

H

G

G

S
|
S

G
|
G

P

P

G
|
G

A

V

T

S

G

A

W

Y

A

A

N

N

F

W

S

R

R

L

N

T

I

I

D

-

P

P

L

A

V

L

E

S

A

K

G

F

Y

Y

R

R

V

V

I

I

L

A

L

P

D

D

C

M

P

V

G

G

W

F

G

G

K

F

S

T

D

D

S

R

I

P

V

E

N

N

S

Y

G

N

S

Y

R

S

S

K

D

D

L

S

N

W

A

V

R

D

V

H

L

I

K

I

S

G

V

I

V

M

D

D

Q

A

L

L

D

E

I

I

S

E

K

K

V

A

H

H

L

I

L

V

G

G

N
|
N

S
x
A

M
x
F

G

G

H

G

S

L

A

A

V

I

A

A

F

T

T

A

L

L

T

R

W

Y

P

S

E

E

R

R

V

V

G

D

K

R

L

M

V

V

L

L

M

M

G
|
G

G

A

T

G

G

T

G

R

M

F

S

D

L

V

F

-

T

-

P

-

M

-

P

-

T

T

E

E

G

G

I

L

K

N

L

A

L
x
V

N
x
W

G

G

L

Y

Y

-

R

-

E

T

P

P

T

S

I

I

E

E

N

N

L

M

K

R

K

N

M

L

N

D

I

I

F

F

V

A

F

Y

D

D

T

R

R

S

D

L

L

V

T

T

D

D

A

E

L

L

F

-

A

-

A

A

R

R

L

L

N
x
R

N

Y

M

E

L

A

S

S

R

I

R

Q

E

P

H

G

L

F

D

Q

N

E

F

S

V
x
F

K

S

S

S

L

M

E

F

A

P

N

E

P

P

K

R

Q

Q

-

R

-

W

-

I

-

D

-

A

F

L

P

A

D

S

F

S

S

D

P

E

H

D

L

I

G

K

E

T

I

L

R

P

A

N

Q

E

T

T

L

L

I

I

V

I

W

H

G

G

R

R

N

E

D
|
D

R

Q

F
x
V

V

V

P

P

M

L

D

S

A

S

G

S

L

L

R

R

L

L

L

G

A

E

G

L

I

I

N

D

G

R

S

A

E

Q

L

L

H

H

I

V

Y

F

R

G

D

R

C

C

G

G

H
|
H

W
|
W

A

T

Q

Q

W

I

E

E

H

Q

A

T

E

D

S

R

F

F

N

N

Q

R

L

L

V

V

L

V

D

E

F

F

L

F

active site: S32 (= S44), G33 (= G45), G35 (= G47), N100 (= N113), A101 (≠ S114), F102 (≠ M115), G125 (= G138), V140 (≠ L158), R172 (≠ N194), F185 (≠ V207), D222 (= D239), H250 (= H267), W251 (= W268)
binding 2-methylbutanoic acid: S32 (= S44), A101 (≠ S114), F102 (≠ M115), W141 (≠ N159), V224 (≠ F241), H250 (= H267)

Query Sequence

>BWI76_RS16915 FitnessBrowser__Koxy:BWI76_RS16915
MSYQPQTEAATSRFLNVEENGETLRIHFNDCGQGDETVVLLHGSGPGATGWANFSRNIDP
LVEAGYRVILLDCPGWGKSDSIVNSGSRSDLNARVLKSVVDQLDISKVHLLGNSMGGHSA
VAFTLTWPERVGKLVLMGGGTGGMSLFTPMPTEGIKLLNGLYREPTIENLKKMMNIFVFD
TRDLTDALFAARLNNMLSRREHLDNFVKSLEANPKQFPDFSPHLGEIRAQTLIVWGRNDR
FVPMDAGLRLLAGINGSELHIYRDCGHWAQWEHAESFNQLVLDFLARP

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