SitesBLAST

Q9BV23 Monoacylglycerol lipase ABHD6; 2-arachidonoylglycerol hydrolase; Abhydrolase domain-containing protein 6; EC 3.1.1.23 from Homo sapiens (Human) (see 2 papers)
30% identity, 73% coverage: 75:316/331 of query aligns to 74:324/337 of Q9BV23

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Q9BV23

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F80 (≠ I81) binding
R113 (= R114) to H: decreased bis(monoacylglycero)phosphate (BMP) hydrolase activity; dbSNP:rs200333190
S148 (= S147) to C: loss of bis(monoacylglycero)phosphate (BMP) hydrolase activity; dbSNP:rs11544004; mutation to A: Loss of 2-arachidonoyglycerol hydrolase activity.
M149 (= M148) binding
P204 (≠ A197) to L: loss of bis(monoacylglycero)phosphate (BMP) hydrolase activity; dbSNP:rs199678322
T206 (≠ D199) to P: loss of lipase activity; dbSNP:rs199696239
G231 (≠ A224) to V: decreased bis(monoacylglycero)phosphate (BMP) hydrolase activity; dbSNP:rs745824058
H306 (= H298) binding

Q8R2Y0 Monoacylglycerol lipase ABHD6; 2-arachidonoylglycerol hydrolase; Abhydrolase domain-containing protein 6; EC 3.1.1.23 from Mus musculus (Mouse) (see paper)
27% identity, 73% coverage: 75:316/331 of query aligns to 74:324/336 of Q8R2Y0

query
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Q8R2Y0

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S148 (= S147) mutation to A: Loss of the lipid hydrolase activity.

4lyeA Crystal structure of the s105a mutant of a c-c hydrolase, dxnb2 from sphingomonas wittichii rw1, in complex with substrate hopda (see paper)
29% identity, 80% coverage: 55:319/331 of query aligns to 18:276/276 of 4lyeA

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active site: G34 (≠ I81), G37 (≠ E84), N104 (= N146), A105 (≠ S147), M106 (= M148), M128 (≠ I170), R180 (≠ K213), D227 (= D270), H255 (= H298), W256 (≠ L299)
binding (3e)-2,6-dioxo-6-phenylhex-3-enoate: G33 (= G80), G34 (≠ I81), G35 (≠ F82), A38 (≠ K85), N43 (≠ D90), N104 (= N146), A105 (≠ S147), M106 (= M148), L146 (vs. gap), L166 (≠ D199), R180 (≠ K213), M229 (≠ V272), V230 (≠ F273), H255 (= H298), W256 (≠ L299)

4lxiA Crystal structure of the s105a mutant of a carbon-carbon bond hydrolase, dxnb2 from sphingomonas wittichii rw1, in complex with 5, 8-dif hopda (see paper)
29% identity, 80% coverage: 55:319/331 of query aligns to 18:276/276 of 4lxiA

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4lxiA

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active site: G34 (≠ I81), G37 (≠ E84), N104 (= N146), A105 (≠ S147), M106 (= M148), M128 (≠ I170), R180 (≠ K213), D227 (= D270), H255 (= H298), W256 (≠ L299)
binding (3E,5R)-5-fluoro-6-(2-fluorophenyl)-2,6-dioxohex-3-enoic acid: G33 (= G80), G34 (≠ I81), G35 (≠ F82), A38 (≠ K85), N43 (≠ D90), N104 (= N146), A105 (≠ S147), M106 (= M148), L146 (vs. gap), V149 (vs. gap), M150 (vs. gap), L166 (≠ D199), R180 (≠ K213), M197 (≠ L230), L205 (≠ R247), M229 (≠ V272), H255 (= H298), W256 (≠ L299)

4lxhA Crystal structure of the s105a mutant of a carbon-carbon bond hydrolase, dxnb2 from sphingomonas wittichii rw1, in complex with 3- cl hopda (see paper)
29% identity, 80% coverage: 55:319/331 of query aligns to 18:276/276 of 4lxhA

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4lxhA

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F

L

I

D

K

A

A

L

L

G

G

I

L

E

S

K

K

A

I

H

C

L

L

A

I

G

G

N
|
N

S
x
A

M
|
M

G

G

T

T

I

T

A

A

A

C

L

G

F

A

A

A

L

L

Q

K

H

A

P

P

E

E

H

L

V

I

A

D

S

R

V

L

A

V

F

L

I
x
M

G

G

A

A

P

A

H

V

G

N

I

I

H

-

S

S

P

P

K

D

P

D

S

M

T

V

M

A

D

N

R

R

L

D

-

D

-

L

-

A

-

V

-

M

-

S

-

Y

-

D

-

G

I

S

D

E

A

E

G

G

Q

M

R

R

P

K

L

I

V

I

A

A

H

A

D
x
L

A

T

A

H

T

S

F

Y

S

Q

A

P

M

T

M

D

D

D

L

I

V

V

F

H

E

Y

K
x
R

R

H

P

E

F

A

L

S

P

L

Y

R

P

P

I

T

L

T

H

T

A

A

T

A

E

Y

Q

K

A

A

A

T

L
x
M

G

G

N

W

A

A

A

K

S

Q

N

N

T

-

R

-

L

-

W

-

D

-

A

-

Q

-

L

-

K

-

D

G

R
x
L

Y

Y

L

Y

L

S

E

P

Q

E

R

Q

L

L

G

A

G

S

L

L

Q

T

Q

M

H

-

P

P

V

V

L

L

A

V

L

L

W

G

G

G

D

K

S

N

D
|
D

R

V

V
x
M

F

V

D

P

R

V

S

R

G

K

L

V

L

I

P

D

L

Q

Q

I

K

L

L

A

L

I

P

P

Q

Q

A

A

Q

I

L

G

E

H

A

V

L

F

P

P

G

N

V

C

G

G

H
|
H

L
x
W

P

V

M

M

M

I

E

E

A

Y

P

P

A

E

D

E

T

F

A

C

Q

T

R

Q

Y

T

A

L

R

H

F

F

L

F

E

G

G

K

L

L

active site: G34 (≠ I81), G37 (≠ E84), N104 (= N146), A105 (≠ S147), M106 (= M148), M128 (≠ I170), R180 (≠ K213), D227 (= D270), H255 (= H298), W256 (≠ L299)
binding (2Z,4E)-3-chloro-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid: G33 (= G80), G34 (≠ I81), G35 (≠ F82), N43 (≠ D90), N104 (= N146), A105 (≠ S147), M106 (= M148), L166 (≠ D199), M197 (≠ L230), L205 (≠ R247), M229 (≠ V272), H255 (= H298), W256 (≠ L299)

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)
29% identity, 80% coverage: 54:318/331 of query aligns to 26:289/291 of P9WNH5

query
sites
P9WNH5

I

L

H

H

Y

Y

L

H

D

E

S

A

G

G

A

V

P

G

S

N

Q

-

P

-

A

-

P

-

T

-

N

-

P

-

D

D

T

Q

T

T

P

-

L

V

V

V

L

L

H

H

G

G

I

G

F

G

A

P

E

G

K

A

D

A

H

S

W

W

V

T

D

N

F

F

A

S

R

R

P

N

-

I

-

A

-

V

L

L

T

A

A

R

Q

H

Y

F

R

H

V

V

V

L

A

A

P

V

D

D

F

Q

P

P

G

G

F

Y

G

G

E

H

S

S

T

D

R

K

L

R

D

A

D

E

-

H

-

G

Q

Q

P

F

Y

N

D

R

Y

Y

A

A

H

M

T

A

Q

-

R

-

L

L

G

K

A

G

L

L

L

F

D

D

A

Q

L

L

G

G

I

L

E

G

K

R

A

V

H

P

L

L

A

V

G

G

N

N

S
|
S

M

L

G

G

T

G

I

T

A

A

A

V

L

R

F

F

A

A

L

L

Q

D

H

Y

P

P

E

A

H

R

V

A

A

G

S

R

V

L

A

V

F

L

I

M

G

G

A

-

P

P

H

G

G

G

I

L

H

S

-

I

-

N

-

L

-

F

S

A

P

P

K

D

P

P

S

T

T

E

-

G

M

V

D

K

R

R

L

L

I

S

D

K

A

F

G

S

Q

V

R

A

P

P

L

T

V

R

A

E

H

N

D

L

A

E

A

A

T

F

F

L

S

R

A

V

M

M

M

-

D

-

L

-

V

V

F

Y

E

D

K

K

R

N

P

L

F

I

L

T

P

P

Y

E

P

L

I

V

L

D

H

Q

A

R

T

F

E

A

Q

L

A

A

A

S

L

T

G

P

N

E

A

S

A

L

S

T

N

A

T

T

R

R

L

A

W

M

D

G

A

K

Q

S

L

F

K

A

-

G

-

A

-

D

-

F

D

E

R

A

Y

G

L

M

E

W

Q

R

R

E

L

V

G

Y

G

R

L

L

Q

R

Q

Q

H

-

P

P

V

V

L

L

A

L

L

I

W

W

G

G

D

R

S

E

D

D

R

R

V

V

F

N

D

P

R

L

S

D

G

G

L

A

L

L

P

V

L

A

Q

L

K

K

L

T

L

I

P

P

Q

R

A

A

Q

Q

L

L

E

H

A

V

L

F

P

G

G

Q

V

C

G

G

H

H

L

W

P

V

M

Q

M

V

E

E

A

K

P

F

A

D

D

E

T

F

A

N

Q

K

R

L

Y

T

A

I

R

E

F

F

L

L

E

G

G

G

S114 (= S147) mutation to A: Reduces the hydrolase activity.

7zm4A Crystal structure of hsad from mycobacterium tuberculosis in complex with cyclipostin-like inhibitor cyc31 (see paper)
29% identity, 80% coverage: 54:318/331 of query aligns to 20:283/284 of 7zm4A

query
sites
7zm4A

I

L

H

H

Y

Y

L

H

D

E

S

A

G

G

A

V

P

G

S

N

Q

-

P

-

A

-

P

-

T

-

N

-

P

-

D

D

T

Q

T

T

P

-

L

V

V

V

L

L

H

H

G
|
G

I
x
G

F

G

A

P

E

G

K

A

D

A

H

S

W

W

V

T

D

N

F

F

A

S

R

R

P

N

-

I

-

A

-

V

L

L

T

A

A

R

Q

H

Y

F

R

H

V

V

V

L

A

A

P

V

D

D

F

Q

P

P

G

G

F

Y

G

G

E

H

S

S

T

D

R

K

L

R

D

A

D

E

-

H

-

G

Q

Q

P

F

Y

N

D

R

Y

Y

A

A

H

M

T

A

Q

-

R

-

L

L

G

K

A

G

L

L

L

F

D

D

A

Q

L

L

G

G

I

L

E

G

K

R

A

V

H

P

L

L

A

V

G

G

N

N

S
|
S

M
x
L

G

G

T

G

I

T

A

A

A

V

L

R

F

F

A

A

L

L

Q

D

H

Y

P

P

E

A

H

R

V

A

A

G

S

R

V

L

A

V

F

L

I

M

G

G

A

-

P

P

H

G

G

G

I

L

-

S

-

I

-

N

-

L

H

F

S

A

P

P

K

D

P

P

S

T

T

E

-

G

M
x
V

D

K

R

R

L
|
L

I
x
S

D

K

A

F

G
x
S

Q

V

R

A

P

P

L

T

V

R

A

E

H

N

D

L

A

E

A

A

T

F

F

L

S

R

A

V

M

M

M

-

D

-

L

-

V

V

F

Y

E

D

K

K

R

N

P

L

F

I

L

T

P

P

Y

E

P

L

I

V

L

D

H

Q

A

R

T

F

E

A

Q

L

A

A

A

S

L

T

G

P

N

E

A

S

A

L

S

T

N

A

T
|
T

R

R

L

A

W

M

D
x
G

A

K

Q

S

L
x
F

K

A

-

G

-

A

-

D

-

F

D

E

R

A

Y

G

L

M

E

W

Q

R

R

E

L

V

G

Y

G

R

L

L

Q

R

Q

Q

H

-

P

P

V

V

L

L

A

L

L

I

W

W

G

G

D

R

S

E

D

D

R

R

V

V

F

N

D

P

R

L

S

D

G

G

L

A

L

L

P

V

L

A

Q

L

K

K

L

T

L

I

P

P

Q

R

A

A

Q

Q

L

L

E

H

A

V

L

F

P

G

G

Q

V

C

G

G

H
|
H

L

W

P

V

M

Q

M

V

E

E

A

K

P

F

A

D

D

E

T

F

A

N

Q

K

R

L

Y

T

A

I

R

E

F

F

L

L

E

G

G

G

binding undecyl dihydrogen phosphate: G38 (= G80), G39 (≠ I81), S108 (= S147), L109 (≠ M148), V149 (≠ M184), L152 (= L187), S153 (≠ I188), S156 (≠ G191), T199 (= T237), G203 (≠ D241), F206 (≠ L244), H263 (= H298)

7zm3A Crystal structure of hsad from mycobacterium tuberculosis in complex with cyclipostin-like inhibitor cyc17 (see paper)
29% identity, 80% coverage: 54:318/331 of query aligns to 20:283/284 of 7zm3A

query
sites
7zm3A

I

L

H

H

Y

Y

L

H

D

E

S

A

G

G

A

V

P

G

S

N

Q

-

P

-

A

-

P

-

T

-

N

-

P

-

D

D

T

Q

T

T

P

-

L

V

V

V

L

L

H

H

G
|
G

I
x
G

F

G

A

P

E

G

K

A

D

A

H

S

W

W

V

T

D

N

F

F

A

S

R

R

P

N

-

I

-

A

-

V

L

L

T

A

A

R

Q

H

Y

F

R

H

V

V

V

L

A

A

P

V

D

D

F

Q

P

P

G

G

F

Y

G

G

E

H

S

S

T

D

R

K

L

R

D

A

D

E

-

H

-

G

Q

Q

P

F

Y

N

D

R

Y

Y

A

A

H

M

T

A

Q

-

R

-

L

L

G

K

A

G

L

L

L

F

D

D

A

Q

L

L

G

G

I

L

E

G

K

R

A

V

H

P

L

L

A

V

G

G

N

N

S
|
S

M
x
L

G

G

T

G

I

T

A

A

A

V

L

R

F

F

A

A

L

L

Q

D

H

Y

P

P

E

A

H

R

V

A

A

G

S

R

V

L

A

V

F

L

I

M

G

G

A

-

P

P

H

G

G

G

I

L

-

S

-

I

-

N

-

L

H

F

S

A

P

P

K

D

P

P

S

T

T

E

-

G

M

V

D

K

R

R

L

L

I

S

D

K

A

F

G

S

Q

V

R

A

P

P

L

T

V

R

A

E

H

N

D

L

A

E

A

A

T

F

F

L

S

R

A

V

M

M

M

-

D

-

L

-

V

V

F

Y

E

D

K

K

R

N

P

L

F

I

L

T

P

P

Y

E

P

L

I

V

L

D

H

Q

A

R

T

F

E

A

Q

L

A

A

A

S

L

T

G

P

N

E

A

S

A

L

S

T

N

A

T

T

R

R

L

A

W

M

D

G

A

K

Q

S

L

F

K

A

-

G

-

A

-

D

-

F

D

E

R

A

Y

G

L

M

E

W

Q

R

R

E

L

V

G

Y

G

R

L

L

Q

R

Q

Q

H

-

P

P

V

V

L

L

A

L

L

I

W

W

G

G

D

R

S

E

D

D

R

R

V

V

F

N

D

P

R

L

S

D

G

G

L

A

L

L

P

V

L

A

Q

L

K

K

L

T

L

I

P

P

Q

R

A

A

Q

Q

L

L

E

H

A

V

L

F

P

G

G

Q

V

C

G

G

H
|
H

L

W

P

V

M

Q

M

V

E

E

A

K

P

F

A

D

D

E

T

F

A

N

Q

K

R

L

Y

T

A

I

R

E

F

F

L

L

E

G

G

G

binding hexadecyl dihydrogen phosphate: G38 (= G80), G39 (≠ I81), S108 (= S147), L109 (≠ M148), H263 (= H298)

7zm2A Crystal structure of hsad from mycobacterium tuberculosis in complex with cyclophostin-like inhibitor cyc8b (see paper)
29% identity, 80% coverage: 54:318/331 of query aligns to 20:283/284 of 7zm2A

query
sites
7zm2A

I

L

H

H

Y

Y

L

H

D

E

S

A

G

G

A

V

P

G

S

N

Q

-

P

-

A

-

P

-

T

-

N

-

P

-

D

D

T

Q

T

T

P

-

L

V

V

V

L

L

H

H

G

G

I
x
G

F
x
G

A

P

E

G

K

A

D

A

H

S

W

W

V

T

D

N

F

F

A

S

R

R

P

N

-

I

-

A

-

V

L

L

T

A

A

R

Q

H

Y

F

R

H

V

V

V

L

A

A

P

V

D

D

F

Q

P

P

G

G

F

Y

G

G

E

H

S

S

T

D

R

K

L

R

D

A

D

E

-

H

-

G

Q

Q

P

F

Y

N

D

R

Y

Y

A

A

H

M

T

A

Q

-

R

-

L

L

G

K

A

G

L

L

L

F

D

D

A

Q

L

L

G

G

I

L

E

G

K

R

A

V

H

P

L

L

A

V

G

G

N

N

S
|
S

M
x
L

G

G

T

G

I

T

A

A

A

V

L

R

F

F

A

A

L

L

Q

D

H

Y

P

P

E

A

H

R

V

A

A

G

S

R

V

L

A

V

F

L

I

M

G

G

A

-

P

P

H

G

G

G

I

L

-

S

-

I

-

N

-

L

H

F

S

A

P

P

K

D

P

P

S

T

T

E

-

G

M

V

D

K

R

R

L

L

I

S

D

K

A

F

G

S

Q

V

R

A

P

P

L

T

V

R

A

E

H

N

D

L

A

E

A

A

T

F

F

L

S

R

A

V

M

M

M

-

D

-

L

-

V

V

F

Y

E

D

K

K

R

N

P

L

F

I

L

T

P

P

Y

E

P

L

I

V

L

D

H

Q

A

R

T

F

E

A

Q

L

A

A

A

S

L

T

G

P

N

E

A

S

A

L

S

T

N

A

T

T

R

R

L

A

W

M

D

G

A

K

Q

S

L

F

K

A

-

G

-

A

-

D

-

F

D

E

R

A

Y

G

L

M

E

W

Q

R

R

E

L

V

G

Y

G

R

L

L

Q

R

Q

Q

H

-

P

P

V

V

L

L

A

L

L

I

W

W

G

G

D

R

S

E

D

D

R

R

V

V

F

N

D

P

R

L

S

D

G

G

L

A

L

L

P

V

L

A

Q

L

K

K

L

T

L

I

P

P

Q

R

A

A

Q

Q

L

L

E

H

A

V

L

F

P

G

G

Q

V

C

G

G

H
|
H

L

W

P

V

M

Q

M

V

E

E

A

K

P

F

A

D

D

E

T

F

A

N

Q

K

R

L

Y

T

A

I

R

E

F

F

L

L

E

G

G

G

binding methoxy-[(3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]pentadecyl]phosphinic acid: G39 (≠ I81), G40 (≠ F82), S108 (= S147), L109 (≠ M148), H263 (= H298)

7zm1A Crystal structure of hsad from mycobacterium tuberculosis in complex with cyclophostin-like inhibitor cyc7b (see paper)
29% identity, 80% coverage: 54:318/331 of query aligns to 20:283/284 of 7zm1A

query
sites
7zm1A

I

L

H

H

Y

Y

L

H

D

E

S

A

G

G

A

V

P

G

S

N

Q

-

P

-

A

-

P

-

T

-

N

-

P

-

D

D

T

Q

T

T

P

-

L

V

V

V

L

L

H

H

G
|
G

I
x
G

F
x
G

A

P

E

G

K

A

D

A

H

S

W

W

V

T

D

N

F

F

A

S

R

R

P

N

-

I

-

A

-

V

L

L

T

A

A

R

Q

H

Y

F

R

H

V

V

V

L

A

A

P

V

D

D

F

Q

P

P

G

G

F

Y

G

G

E

H

S

S

T

D

R

K

L

R

D

A

D

E

-

H

-

G

Q

Q

P

F

Y

N

D

R

Y

Y

A

A

H

M

T

A

Q

-

R

-

L

L

G

K

A

G

L

L

L

F

D

D

A

Q

L

L

G

G

I

L

E

G

K

R

A

V

H

P

L

L

A

V

G

G

N

N

S
|
S

M
x
L

G

G

T

G

I

T

A

A

A

V

L

R

F

F

A

A

L

L

Q

D

H

Y

P

P

E

A

H

R

V

A

A

G

S

R

V

L

A

V

F

L

I

M

G

G

A

-

P

P

H
x
G

G
|
G

I

L

-

S

-

I

-

N

-

L

H

F

S

A

P

P

K

D

P

P

S

T

T

E

-

G

M

V

D

K

R

R

L
|
L

I
x
S

D

K

A

F

G
x
S

Q

V

R

A

P

P

L

T

V

R

A

E

H

N

D

L

A

E

A

A

T

F

F

L

S

R

A

V

M

M

M

-

D

-

L

-

V

V

F

Y

E

D

K

K

R

N

P

L

F

I

L

T

P

P

Y

E

P

L

I

V

L

D

H

Q

A

R

T

F

E

A

Q

L

A

A

A

S

L

T

G

P

N

E

A

S

A

L

S

T

N

A

T
|
T

R
|
R

L

A

W
x
M

D

G

A

K

Q

S

L
x
F

K

A

-

G

-

A

-

D

-

F

D

E

R

A

Y

G

L

M

E

W

Q

R

R

E

L

V

G

Y

G

R

L

L

Q

R

Q

Q

H

-

P

P

V

V

L

L

A

L

L

I

W

W

G

G

D

R

S

E

D

D

R

R

V
|
V

F
x
N

D

P

R

L

S

D

G

G

L

A

L

L

P

V

L

A

Q

L

K

K

L

T

L

I

P

P

Q

R

A

A

Q

Q

L

L

E

H

A

V

L

F

P

G

G

Q

V

C

G

G

H
|
H

L

W

P

V

M

Q

M

V

E

E

A

K

P

F

A

D

D

E

T

F

A

N

Q

K

R

L

Y

T

A

I

R

E

F

F

L

L

E

G

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 (= G80), G39 (≠ I81), G40 (≠ F82), S108 (= S147), L109 (≠ M148), G134 (≠ H174), G135 (= G175), L152 (= L187), S153 (≠ I188), S156 (≠ G191), T199 (= T237), R200 (= R238), M202 (≠ W240), F206 (≠ L244), V237 (= V272), N238 (≠ F273), H263 (= H298)

5jzsB Hsad bound to 3,5-dichloro-4-hydroxybenzoic acid (see paper)
29% identity, 80% coverage: 54:318/331 of query aligns to 20:283/284 of 5jzsB

query
sites
5jzsB

I

L

H

H

Y

Y

L

H

D

E

S

A

G

G

A

V

P

G

S

N

Q

-

P

-

A

-

P

-

T

-

N

-

P

-

D

D

T

Q

T

T

P

-

L

V

V

V

L

L

H

H

G
|
G

I
x
G

F
x
G

A

P

E
x
G

K

A

D

A

H

S

W

W

V

T

D

N

F

F

A

S

R

R

P

N

-

I

-

A

-

V

L

L

T

A

A

R

Q

H

Y

F

R

H

V

V

V

L

A

A

P

V

D

D

F

Q

P

P

G

G

F

Y

G

G

E

H

S

S

T

D

R

K

L

R

D

A

D

E

-

H

-

G

Q

Q

P

F

Y

N

D

R

Y

Y

A

A

H

M

T

A

Q

-

R

-

L

L

G

K

A

G

L

L

L

F

D

D

A

Q

L

L

G

G

I

L

E

G

K

R

A

V

H

P

L

L

A

V

G

G

N
|
N

S
|
S

M
x
L

G

G

T

G

I

T

A

A

A

V

L

R

F

F

A

A

L

L

Q

D

H

Y

P

P

E

A

H

R

V

A

A

G

S

R

V

L

A

V

F

L

I

M

G

G

A

-

P

P

H

G

G

G

I

L

-

S

-

I

-

N

-

L

H

F

S

A

P

P

K

D

P

P

S

T

T

E

-
x
G

M
x
V

D

K

R

R

L
|
L

I

S

D

K

A

F

G

S

Q

V

R

A

P

P

L

T

V

R

A

E

H

N

D

L

A

E

A

A

T

F

F

L

S

R

A

V

M

M

M

-

D

-

L

-

V

V

F

Y

E

D

K

K

R

N

P

L

F

I

L

T

P

P

Y

E

P

L

I

V

L

D

H

Q

A
x
R

T

F

E

A

Q

L

A

A

A

S

L

T

G

P

N

E

A

S

A

L

S

T

N

A

T

T

R

R

L

A

W

M

D

G

A

K

Q

S

L

F

K

A

-

G

-

A

-

D

-

F

D

E

R

A

Y

G

L

M

E

W

Q

R

R

E

L

V

G

Y

G

R

L

L

Q

R

Q

Q

H

-

P

P

V

V

L

L

A

L

L

I

W

W

G

G

D

R

S

E

D
|
D

R

R

V
|
V

F

N

D

P

R

L

S

D

G

G

L

A

L

L

P

V

L

A

Q

L

K

K

L

T

L

I

P

P

Q

R

A

A

Q

Q

L

L

E

H

A

V

L

F

P

G

G

Q

V

C

G

G

H
|
H

L
x
W

P

V

M

Q

M

V

E

E

A

K

P

F

A

D

D

E

T

F

A

N

Q

K

R

L

Y

T

A

I

R

E

F

F

L

L

E

G

G

G

active site: G39 (≠ I81), G40 (≠ F82), G42 (≠ E84), N107 (= N146), S108 (= S147), L109 (≠ M148), R186 (≠ A224), D235 (= D270), H263 (= H298), W264 (≠ L299)
binding 3,5-dichloro-4-hydroxybenzoic acid: G38 (= G80), G39 (≠ I81), G40 (≠ F82), S108 (= S147), L109 (≠ M148), G148 (vs. gap), V149 (≠ M184), L152 (= L187), V237 (= V272), H263 (= H298)

5jz9A Crystal structure of hsad bound to 3,5-dichloro-4- hydroxybenzenesulphonic acid (see paper)
29% identity, 80% coverage: 54:318/331 of query aligns to 20:283/284 of 5jz9A

query
sites
5jz9A

I

L

H

H

Y

Y

L

H

D

E

S

A

G

G

A

V

P

G

S

N

Q

-

P

-

A

-

P

-

T

-

N

-

P

-

D

D

T

Q

T

T

P

-

L

V

V

V

L

L

H

H

G
|
G

I
x
G

F
x
G

A

P

E
x
G

K

A

D

A

H

S

W

W

V

T

D

N

F

F

A

S

R

R

P

N

-

I

-

A

-

V

L

L

T

A

A

R

Q

H

Y

F

R

H

V

V

V

L

A

A

P

V

D

D

F

Q

P

P

G

G

F

Y

G

G

E

H

S

S

T

D

R

K

L

R

D

A

D

E

-

H

-

G

Q

Q

P

F

Y

N

D

R

Y

Y

A

A

H

M

T

A

Q

-

R

-

L

L

G

K

A

G

L

L

L

F

D

D

A

Q

L

L

G

G

I

L

E

G

K

R

A

V

H

P

L

L

A

V

G

G

N
|
N

S
|
S

M
x
L

G

G

T

G

I

T

A

A

A

V

L

R

F

F

A

A

L

L

Q

D

H

Y

P

P

E

A

H

R

V

A

A

G

S

R

V

L

A

V

F

L

I

M

G

G

A

-

P

P

H

G

G

G

I

L

-

S

-

I

-

N

-

L

H

F

S

A

P

P

K

D

P

P

S

T

T

E

-
x
G

M

V

D

K

R

R

L
|
L

I

S

D

K

A

F

G

S

Q

V

R

A

P

P

L

T

V

R

A

E

H

N

D

L

A

E

A

A

T
x
F

F

L

S

R

A

V

M
|
M

M

-

D

-

L

-

V

V

F

Y

E

D

K

K

R

N

P

L

F

I

L

T

P

P

Y

E

P

L

I

V

L

D

H

Q

A
x
R

T

F

E

A

Q

L

A

A

A

S

L

T

G

P

N

E

A

S

A

L

S

T

N

A

T

T

R

R

L

A

W

M

D

G

A

K

Q

S

L

F

K

A

-

G

-

A

-

D

-

F

D

E

R

A

Y

G

L

M

E

W

Q

R

R

E

L

V

G

Y

G

R

L

L

Q

R

Q

Q

H

-

P

P

V

V

L

L

A

L

L

I

W

W

G

G

D

R

S

E

D
|
D

R

R

V
|
V

F

N

D

P

R

L

S

D

G

G

L

A

L

L

P

V

L

A

Q

L

K

K

L

T

L

I

P

P

Q

R

A

A

Q

Q

L

L

E

H

A

V

L

F

P

G

G

Q

V

C

G

G

H
|
H

L
x
W

P

V

M

Q

M

V

E

E

A

K

P

F

A

D

D

E

T

F

A

N

Q

K

R

L

Y

T

A

I

R

E

F

F

L

L

E

G

G

G

active site: G39 (≠ I81), G40 (≠ F82), G42 (≠ E84), N107 (= N146), S108 (= S147), L109 (≠ M148), R186 (≠ A224), D235 (= D270), H263 (= H298), W264 (≠ L299)
binding 3,5-dichloro-4-hydroxybenzene-1-sulfonic acid: G38 (= G80), G39 (≠ I81), G40 (≠ F82), S108 (= S147), G148 (vs. gap), L152 (= L187), F167 (≠ T202), M171 (= M206), V237 (= V272), H263 (= H298), W264 (≠ L299)

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)
26% identity, 79% coverage: 54:316/331 of query aligns to 26:285/288 of P77044

query
sites
P77044

I

I

H

H

Y

F

L

N

D

D

S

C

G

G

A

Q

P

G

S

D

Q

E

P

T

A

-

P

-

T

-

N

-

P

-

D

-

T

-

P

-

L

V

V

V

L

L

H

H

G

G

I
x
S

F

G

A

P

E

G

K

A

D

T

H

G

W

W

V

A

D

N

F

F

A

S

R

R

P

N

L

I

-

D

-

P

-

L

-

V

T

E

A

A

Q

G

Y

Y

R

R

V

V

V

I

A

L

P

L

D

D

F

C

P

P

G

G

F

W

G

G

E

K

S

S

T

D

R

S

L

V

D

V

D

N

Q

S

P

G

Y

S

D

R

Y

S

A

D

A

L

H

N

T

A

Q

R

R

I

L

L

G

K

A

S

L

V

D

D

A

Q

L

L

G

D

I

I

E

A

K

K

A

I

H

H

L

L

A

L

G

G

N
|
N

S
|
S

M

M

G

G

T
x
H

I

S

A

S

A

V

L

A

F

F

A

T

L

L

Q

K

H

W

P

P

E

E

H

R

V

V

A

G

S

K

V

L

A

V

F

L

I

M

G

G

A

G

P

G

H

T

G

G

-

G

-

M

-

S

I

L

H

F

S

T

P

P

K

M

P

P

S

T

T

E

-

G

M

I

D

K

R

R

L

L

I

N

D

Q

A

L

G

Y

Q

R

R

Q

P

P

L

T

V

I

A

E

H

N

D

-

A

-

T

-

F

L

S

K

A

L

M

M

D

D

L

I

V
x
F

F

V

E

-

K

-

R

-

P

-

F

F

L

D

P

T

Y

S

P

D

I

L

L

T

H

D

A

A

T

L

E

F

Q

E

A

A

A
x
R

L

L

G

N

N

N

A

-

S

-

N

-

T

-

R

-

L

-

W

-

D

-

A

-

Q

M

L

L

K

S

D

R

R

R

Y

D

L

H

L

L

E

E

Q

N

R

F

L

V

G

K

G

S

L

L

Q

E

Q

A

H

N

P

P

-

K

-

Q

-

F

-

P

-

D

-

F

-

G

-

P

-

R

-

L

-

A

-

E

-

I

-

K

-

A

-

Q

V

T

L

L

A

I

L

V

W

W

G

G

D

R

S

N

D

D

R

R

V

F

F

V

D

P

R

M

S

D

G

A

L

G

L

L

P

R

L

L

Q

L

K

S

L

G

L

I

P

A

Q

G

A

S

Q

E

L

L

E

H

A

I

L

F

P

R

G

D

V
x
C

G

G

H
|
H

L
x
W

P

A

M

Q

M

W

E

E

A

H

P

A

A

D

D

A

T

F

A

N

Q

Q

R

L

Y

V

A

L

R

N

F

F

L

L

S44 (≠ I81) mutation to A: 2-fold decrease in catalytic efficiency and more than 5-fold increase in affinity for the natural substrate.
N113 (= N146) 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 (= S147) 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 (≠ T151) mutation to A: More than 2-fold decrease in catalytic efficiency and 3-fold increase affinity.
F177 (≠ V210) 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 (≠ A229) 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 (≠ V296) mutation to A: 2-fold decrease in catalytic activity and almost 2-fold increase in affinity.
H267 (= H298) active site, Proton acceptor; mutation to A: Weakly active, 1000-fold decrease in catalytic efficiency. Very slow ketonisation and C-C cleavage.
W268 (≠ L299) 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

5jzbA Crystal structure of hsad bound to 3,5-dichlorobenzene sulphonamide (see paper)
29% identity, 76% coverage: 54:303/331 of query aligns to 20:268/282 of 5jzbA

query
sites
5jzbA

I

L

H

H

Y

Y

L

H

D

E

S

A

G

G

A

V

P

G

S

N

Q

-

P

-

A

-

P

-

T

-

N

-

P

-

D

D

T

Q

T

T

P

-

L

V

V

V

L

L

H

H

G

G

I
x
G

F
x
G

A

P

E
x
G

K

A

D

A

H

S

W

W

V

T

D

N

F

F

A

S

R

R

P

N

-

I

-

A

-

V

L

L

T

A

A

R

Q

H

Y

F

R

H

V

V

V

L

A

A

P

V

D

D

F

Q

P

P

G

G

F

Y

G

G

E

H

S

S

T

D

R

K

L

R

D

A

D

E

-

H

-

G

Q

Q

P

F

Y

N

D

R

Y

Y

A

A

H

M

T

A

Q

-

R

-

L

L

G

K

A

G

L

L

L

F

D

D

A

Q

L

L

G

G

I

L

E

G

K

R

A

V

H

P

L

L

A

V

G

G

N
|
N

S
|
S

M
x
L

G

G

T

G

I

T

A

A

A

V

L

R

F

F

A

A

L

L

Q

D

H

Y

P

P

E

A

H

R

V

A

A

G

S

R

V

L

A

V

F

L

I

M

G

G

A

-

P

P

H
x
G

G

G

-

L

-

S

-

I

-

N

I

L

H

F

S

A

P

P

K

D

P

P

S

T

T

E

-

G

M

V

D

K

R

R

L
|
L

I

S

D

K

A

F

G

S

Q

V

R

A

P

P

L

T

V

R

A

E

H

N

D

L

A

E

A

A

T

F

F

L

S

R

A

V

M

M

M

-

D

-

L

-

V

V

F

Y

E

D

K

K

R

N

P

L

F

I

L

T

P

P

Y

E

P

L

I

V

L

D

H

Q

A
x
R

T

F

E

A

Q

L

A

A

A

S

L

T

G

P

N

E

A

S

A

L

S

T

N

A

T

T

R

R

L

A

W

M

D

G

A

K

Q

S

L

F

K

A

-

G

-

A

-

D

-

F

D

E

R

A

Y

G

L

M

E

W

Q

R

R

E

L

V

G

Y

G

R

L

L

Q

R

Q

Q

H

-

P

P

V

V

L

L

A

L

L

I

W

W

G

G

D

R

S

E

D
|
D

R

R

V

V

F
x
N

D

P

R

L

S

D

G

G

L

A

L

L

P

V

L

A

Q

L

K

K

L

T

L

I

P

P

Q

R

A

A

Q

Q

L

L

E

H

A

V

L

F

P

G

G

Q

V

C

G

G

H
|
H

L
x
W

P

V

M

Q

M

V

E

E

active site: G39 (≠ I81), G40 (≠ F82), G42 (≠ E84), N107 (= N146), S108 (= S147), L109 (≠ M148), R186 (≠ A224), D235 (= D270), H263 (= H298), W264 (≠ L299)
binding 3,5-dichlorobenzene-1-sulfonamide: G39 (≠ I81), G40 (≠ F82), S108 (= S147), L109 (≠ M148), G134 (≠ H174), L152 (= L187), N238 (≠ F273), H263 (= H298)

2wugA Crystal structure of s114a mutant of hsad from mycobacterium tuberculosis in complex with hopda (see paper)
28% identity, 80% coverage: 54:318/331 of query aligns to 20:283/283 of 2wugA

query
sites
2wugA

I

L

H

H

Y

Y

L

H

D

E

S

A

G

G

A

V

P

G

S

N

Q

-

P

-

A

-

P

-

T

-

N

-

P

-

D

D

T

Q

T

T

P

-

L

V

V

V

L

L

H

H

G
|
G

I
x
G

F
x
G

A

P

E
x
G

K
x
A

D

A

H

S

W

W

V

T

D
x
N

F

F

A

S

R

R

P

N

-

I

-

A

-

V

L

L

T

A

A

R

Q

H

Y

F

R

H

V

V

V

L

A

A

P

V

D

D

F

Q

P

P

G

G

F

Y

G

G

E

H

S

S

T

D

R

K

L

R

D

A

D

E

-

H

-

G

Q

Q

P

F

Y

N

D

R

Y

Y

A

A

H

M

T

A

Q

-

R

-

L

L

G

K

A

G

L

L

L

F

D

D

A

Q

L

L

G

G

I

L

E

G

K

R

A

V

H

P

L

L

A

V

G

G

N
|
N

S
x
A

M
x
L

G

G

T

G

I

T

A

A

A

V

L

R

F

F

A

A

L

L

Q

D

H

Y

P

P

E

A

H

R

V

A

A

G

S

R

V

L

A

V

F

L

I

M

G

G

A

-

P

P

H

G

G

G

I

L

-

S

-

I

-

N

-

L

H

F

S

A

P

P

K

D

P

P

S

T

T

E

-

G

M

V

D

K

R

R

L

L

I

S

D

K

A

F

G

S

Q

V

R

A

P

P

L

T

V

R

A

E

H

N

D

L

A

E

A

A

T

F

F

L

S

R

A

V

M

M

M

-

D

-

L

-

V

V

F

Y

E

D

K

K

R

N

P

L

F

I

L

T

P

P

Y

E

P

L

I

V

L

D

H

Q

A
x
R

T

F

E

A

Q

L

A

A

A

S

L

T

G

P

N

E

A

S

A

L

S

T

N

A

T

T

R

R

L

A

W
x
M

D

G

A

K

Q

S

L

F

K

A

-

G

-

A

-

D

-

F

D

E

R

A

Y

G

L

M

E

W

Q

R

R

E

L

V

G

Y

G

R

L

L

Q

R

Q

Q

H

-

P

P

V

V

L

L

A

L

L

I

W

W

G

G

D

R

S

E

D
|
D

R

R

V
|
V

F

N

D

P

R

L

S

D

G

G

L

A

L

L

P

V

L

A

Q

L

K

K

L

T

L

I

P

P

Q

R

A

A

Q

Q

L

L

E

H

A

V

L
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