SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_079557850.1 NCBI__GCF_002201795.1:WP_079557850.1 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)

3b3dA B.Subtilis ytbe (see paper)
58% identity, 99% coverage: 4:277/277 of query aligns to 3:280/280 of 3b3dA

query
sites
3b3dA

T

T

D

H

I

L

K

Q

G

A

T

K

V

A

T

T

L

L

A

H

N

N

G

G

V

V

E

E

M

M

P

P

Y

W

F

F

G

G

L

L

G

G

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V

F

F

K

Q

S

V

R

E

G

E

G

G

S

S

E

E

V

L

I

V

N

N

S

A

V

V

T

K

W

T

A

A

L

I

E

V

A

H

G

G

Y

Y

R

R

H

S

I

I

D
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D

T

T

A

A

T

A

I

I

Y
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Y

E

G

N

N

E

E

E

A

G

G

V

V

G

G

E

E

A

G

I

I

-

R

-

E

-

G

-

I

S

E

K

E

A

A

H

G

L

I

N

S

R

R

D

E

E

D

V

L

F

F

I

I

T

T

S

S

K
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K

V

V

W

W

N

N

S

A

D

D

Q

L

G

G

F

Y

D

E

N

E

T

T

L

L

R

A

A

A

F

F

D

E

E

T

S

S

L

L

K

S

R

K

L

L

S

G

T

L

D

D

Y

Y

L

L

D

D

L

L

Y

Y

L

L

V

I

H
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H

W

W

P

P

V

V

K

E

G

G

K

K

Y

Y

K

K

E

E

T

A

W

W

K

R

A

A

L

L

E

E

K

T

L

L

Y

Y

K

K

D

E

G

G

R

R

V

I

R

K

A

A

I

I

G

G

V

V

S

S

N

N

F

F

L

Q

A

I

H

H

H

H

L

L

D

E

D

D

L

L

I

M

Q

T

D

A

C

A

D

E

V

I

K

K

P

P

M

M

V

I

N

N

Q

Q

F

V

E

E

F

F

H

H

P

P

R

R

L

L

V

T

Q

Q

P

K

D

E

L

L

V

I

K

R

K

Y

C

C

L

Q

E

N

L

Q

N

G

I

I

R

Q

P

M

E

E

A

A

W

W

S
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S

P
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P

L
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L

M

M

Q

Q

G

G

G

Q

V

L

F

L

D

D

I

H

K

P

E

V

L

L

Q

A

K

D

M

I

A

A

N

Q

K

T

Y

Y

S

N

K

K

N

S

V

V

A

A

Q

Q

V

I

V

I

L

L

R

R

W

W

N

D

L

L

Q

Q

K

H

G

G

I

I

I

I

T

T

I

I

P
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P

K
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K

S

S

A

T

N

K

K

E

N

H

R

R

I

I

E

K

S

E

N

N

A

A

H

S

I

V

F

F

D

D

F

F

E

E

I

L

S

T

E

Q

D

D

D

D

M

M

K

N

A

R

I

I

D

D

K

A

L

L

D

N

K

E

N

N

R

L

R

R

I

V

G

G

A

P

D

D

P

P

D

D

N

N

F

F

D

D

F

F

active site: D49 (= D50), Y54 (= Y55), K83 (= K80), H116 (= H113)
binding calcium ion: S194 (= S191), P195 (= P192), L196 (= L193), P235 (= P232), K236 (= K233)

3d3fA Crystal structure of yvgn and cofactor NADPH from bacillus subtilis (see paper)
60% identity, 99% coverage: 4:277/277 of query aligns to 2:275/275 of 3d3fA

query
sites
3d3fA

T

T

D

S

I

L

K

K

G

D

T

T

V

V

T

K

L

L

A

H

N

N

G

G

V

V

E

E

M

M

P

P

Y

W

F

F

G

G

L

L

G
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G

V

V

F
|
F

K

K

S

V

R

E

G

N

G

G

S

N

E

E

V

A

I

T

N

E

S

S

V

V

T

K

W

A

A

A

L

I

E

K

A

N

G

G

Y

Y

R

R

H

S

I

I

D
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D

T

T

A

A

T

A

I

I

Y
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Y

E

K

N

N

E

E

E

E

G

G

V

V

G

G

E

I

A

G

I

I

S

K

K

E

A

S

H

G

L

V

N

A

R

R

D

E

E

E

V

L

F

F

I

I

T

T

S

S

K
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K

V

V

W

W

N

N

S

E

D

D

Q

Q

G

G

F

Y

D

E

N

T

T

T

L

L

R

A

A

A

F

F

D

E

E

K

S

S

L

L

K

E

R

R

L

L

S

Q

T

L

D

D

Y

Y

L

L

D

D

L

L

Y

Y

L

L

V

I

H
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H

W

W

P

P

V

G

K

K

G

D

K

K

Y

Y

K

K

E

D

T

T

W

W

K

R

A

A

L

L

E

E

K

K

L

L

Y

Y

K

K

D

D

G

G

R

K

V

I

R

R

A

A

I

I

G

G

V

V

S
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S

N
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N

F

F

L

Q

A

V

H

H

H

H

L

L

D

E

D

E

L

L

I

L

Q

K

D

D

C

A

D

E

V

I

K

K

P

P

M

M

V

V

N

N

Q
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Q

F

V

E

E

F

F

H

H

P

P

R

R

L

L

V

T

Q

Q

P

K

D

E

L

L

V

R

K

D

K

Y

C

C

L

K

E

G

L

Q

N

G

I

I

R

Q

P

L

E

E

A

A

W
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W

S
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S

P
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P

L
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L

M

M

Q
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Q

G

G

G

Q

V

L

F
x
L

D

D

I

N

K

E

E

V

L

L

Q

T

K

Q

M

I

A

A

N

E

K

K

Y

H

S

N

K

K

N

S

V

V

A

A

Q

Q

V

V

V

I

L

L

R

R

W

W

N

D

L

L

Q

Q

K

H

G

G

I

V

I

V

T

T

I
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I

P

P

K
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K

S
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S

A

I

N
x
K

K

E

N

H

R
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R

I

I

E

I

S
x
E

N
|
N

A

A

H

D

I

I

F

F

D

D

F

F

E

E

I

L

S

S

E

Q

D

E

D

D

M

M

K

D

A

K

I

I

D

D

K

A

L

L

D

N

K

K

N

D

R

E

R

R

I

V

G

G

A

P

D

N

P

P

D

D

N

E

F

L

D

L

F

F

active site: D48 (= D50), Y53 (= Y55), K78 (= K80), H111 (= H113)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G22 (= G24), F24 (= F26), D48 (= D50), Y53 (= Y55), H111 (= H113), S140 (= S142), N141 (= N143), Q162 (= Q164), W188 (= W190), S189 (= S191), P190 (= P192), L191 (= L193), Q193 (= Q195), L197 (≠ F199), I229 (= I231), K231 (= K233), S232 (= S234), K234 (≠ N236), R237 (= R239), E240 (≠ S242), N241 (= N243)

4fziA Crystal structure of prostaglandin f synthase from trypanosoma cruzi (see paper)
54% identity, 96% coverage: 9:275/277 of query aligns to 3:272/277 of 4fziA

query
sites
4fziA

T

C

V

V

T

T

L

L

A

H

N

N

G

S

V

V

E

R

M

M

P

P

Y

Q

F

L

G

G

L

L

G

G

V

V

F
x
W

K

R

S

A

R

Q

G

D

G

G

S

A

E

E

V

T

I

A

N

N

S

A

V

V

T

R

W

W

A

A

L

I

E

E

A

A

G

G

Y

Y

R

R

H

H

I

I

D
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D

T

T

A

A

T

Y

I

I

Y
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Y

E

S

N

N

E

E

E

R

G

G

V

V

G

G

E

Q

A

G

I

I

S

R

K

E

A

S

H

G

L

V

N

P

R

R

D

E

E

E

V

V

F

W

I

V

T

T

S

T

K
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K

V

V

W

W

N

N

S

S

D

D

Q

Q

G

G

F

Y

D

E

N

K

T

T

L

L

R

A

A

A

F

F

D

E

E

R

S

S

L

R

K

E

R

L

L

L

S

G

T

L

D

E

Y

Y

L

I

D

D

L

L

Y

Y

L

L

V

I

H
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H

W

W

P

P

V

G

K

K

G

K

K

K

Y

F

K

V

E

D

T

T

W

W

K

K

A

A

L

L

E

E

K

K

L

L

Y

Y

K

E

D

E

G

K

R

K

V

V

R

R

A

A

I

I

G

G

V

V

S

S

N

N

F

F

L

E

A

P

H

H

H

H

L

L

D

T

D

E

L

L

I

F

Q

K

D

S

C

C

D

K

V

I

K

R

P

P

M

M

V

V

N

N

Q

Q

F

V

E

E

F

L

H

H

P

P

R

L

L

F

V

Q

Q

Q

P

R

D

T

L

L

V

R

K

E

K

F

C

C

L

K

E

Q

L

H

N

N

I

I

R

A

P

I

E

T

A

A

W
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W

S

S

P

P

L

L

M

G

Q

S

G

G

-

E

-

E

-

A

G

G

V

I

F

L

D

K

I

N

K

H

E

V

L

L

Q

G

K

E

M

I

A

A

N

K

K

K

Y

H

S

N

K

K

N

S

V

P

A

A

Q

Q

V

V

V

V

L

I

R

R

W

W

N

D

L

I

Q

Q

K

H

G

G

I

I

I

V

T

T

I

I

P

P

K

K

S

S

A

T

N

N

K

K

N

G

R

R

I

I

E

Q

S

E

N

N

A

F

H

N

I

V

F

W

D

D

F

F

E

K

I

L

S

T

E

E

D

E

D

E

M

M

K

R

A

Q

I

I

D

D

K

E

L

L

D

N

K

E

N

D

R

K

R

R

I

I

G

G

A

A

D

D

P

P

D

D

N

N

F

F

active site: D44 (= D50), Y49 (= Y55), K74 (= K80), H107 (= H113)
binding glutamic acid: W20 (≠ F26), Y49 (= Y55), H107 (= H113), W184 (= W190)

4gieA Crystal structure of prostaglandin f synthase from trypanosoma cruzi bound to NADP (see paper)
54% identity, 96% coverage: 9:275/277 of query aligns to 14:283/288 of 4gieA

query
sites
4gieA

T

C

V

V

T

T

L

L

A

H

N

N

G

S

V

V

E

R

M

M

P

P

Y

Q

F

L

G

G

L

L

G
|
G

V

V

F
x
W

K

R

S

A

R

Q

G

D

G

G

S

A

E

E

V

T

I

A

N

N

S

A

V

V

T

R

W

W

A

A

L

I

E

E

A

A

G

G

Y

Y

R

R

H

H

I

I

D
|
D

T

T

A

A

T

Y

I

I

Y
|
Y

E

S

N

N

E

E

E

R

G

G

V

V

G

G

E

Q

A

G

I

I

S

R

K

E

A

S

H

G

L

V

N

P

R

R

D

E

E

E

V

V

F

W

I

V

T

T

S

T

K
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K

V

V

W

W

N

N

S

S

D

D

Q

Q

G

G

F

Y

D

E

N

K

T

T

L

L

R

A

A

A

F

F

D

E

E

R

S

S

L

R

K

E

R

L

L

L

S

G

T

L

D

E

Y

Y

L

I

D

D

L

L

Y

Y

L

L

V

I

H
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H

W
|
W

P

P

V

G

K

K

G

K

K

K

Y

F

K

V

E

D

T

T

W

W

K

K

A

A

L

L

E

E

K

K

L

L

Y

Y

K

E

D

E

G

K

R

K

V

V

R

R

A

A

I

I

G

G

V

V

S

S

N
|
N

F

F

L

E

A

P

H

H

H

H

L

L

D

T

D

E

L

L

I

F

Q

K

D

S

C

C

D

K

V

I

K

R

P

P

M

M

V

V

N

N

Q
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Q

F

V

E

E

F

L

H

H

P

P

R

L

L

F

V

Q

Q

Q

P

R

D

T

L

L

V

R

K

E

K

F

C

C

L

K

E

Q

L

H

N

N

I

I

R

A

P

I

E

T

A

A

W
|
W

S
|
S

P
|
P

L
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L

M

G

Q
x
S

G

G

-

E

-

E

-

A

G

G

V

I

F
x
L

D

K

I

N

K

H

E

V

L

L

Q

G

K

E

M

I

A

A

N

K

K

K

Y

H

S

N

K

K

N

S

V

P

A
|
A

Q

Q

V

V

V

V

L

I

R

R

W

W

N

D

L

I

Q

Q

K

H

G

G

I

I

I

V

T

T

I
|
I

P
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P

K
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K

S
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S

A

T

N

N

K

K

N

G

R
|
R

I

I

E

Q

S
x
E

N
|
N

A

F

H

N

I

V

F

W

D

D

F

F

E

K

I

L

S

T

E

E

D

E

D

E

M

M

K

R

A

Q

I

I

D

D

K

E

L

L

D

N

K

E

N

D

R

K

R

R

I

I

G

G

A

A

D

D

P

P

D

D

N

N

F

F

active site: D55 (= D50), Y60 (= Y55), K85 (= K80), H118 (= H113)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G29 (= G24), W31 (≠ F26), D55 (= D50), Y60 (= Y55), H118 (= H113), W119 (= W114), N148 (= N143), Q169 (= Q164), W195 (= W190), S196 (= S191), P197 (= P192), L198 (= L193), S200 (≠ Q195), L207 (≠ F199), A224 (= A216), I239 (= I231), P240 (= P232), K241 (= K233), S242 (= S234), R247 (= R239), E250 (≠ S242), N251 (= N243)

4g5dA X-ray crystal structure of prostaglandin f synthase from leishmania major friedlin bound to NADPH (see paper)
53% identity, 98% coverage: 7:277/277 of query aligns to 5:283/283 of 4g5dA

query
sites
4g5dA

K

K

G

A

T

M

V

V

T

T

L

L

A

S

N

N

G

G

V

V

E

K

M

M

P

P

Y

Q

F

F

G

G

L

L

G
|
G

V
|
V

F
x
W

K

Q

S

S

R

P

G

A

G

G

S

E

E

V

V

T

I

E

N

N

S

A

V

V

T

K

W

W

A

A

L

L

E

C

A

A

G

G

Y

Y

R

R

H

H

I

I

D
|
D

T

T

A

A

T

A

I

I

Y
|
Y

E

K

N

N

E

E

E

E

G

S

V

V

G

G

E

A

A

G

I

L

S

R

K

A

A

S

H

G

L

V

N

P

R

R

D

E

E

D

V

V

F

F

I

I

T

T

S

T

K
|
K

V

L

W

W

N

N

S

T

D

E

Q

Q

G

G

F

Y

D

E

N

S

T

T

L

L

R

A

A

A

F

F

D

E

E

E

S

S

L

R

K

Q

R

K

L

L

S

G

T

V

D

D

Y

Y

L

I

D

D

L

L

Y

Y

L

L

V

I

H
|
H

W

W

P

P

V

-

K

R

G

G

K

K

-

D

-

I

-

L

-

S

-

K

-

E

-

G

-

K

-

K

Y

Y

K

L

E

D

T

S

W

W

K

R

A

A

L

F

E

E

K

Q

L

L

Y

Y

K

K

D

E

G

K

R

K

V

V

R

R

A

A

I

I

G

G

V

V

S
|
S

N
|
N

F

F

L

H

A

I

H

H

H

H

L

L

D

E

D

D

L

V

I

L

Q

A

D

M

C

C

D

T

V

V

K

T

P

P

M

M

V

V

N

N

Q
|
Q

F

V

E

E

F

L

H

H

P

P

R

L

L

N

V

N

Q

Q

P

A

D

D

L

L

V

R

K

A

K

F

C

C

L

D

E

A

L

K

N

Q

I

I

R

K

P

V

E

E

A

A

W
|
W

S
|
S

P
|
P

L
|
L

M

G

Q
|
Q

G
|
G

G

K

V

L

F
x
L

D

S

I

N

K

P

E

I

L

L

Q

S

K

A

M

I

A

G

N

A

K

K

Y

Y

S

N

K

K

N

T

V

A

A

A

Q

Q

V

V

V

I

L

L

R

R

W

W

N

N

L

I

Q

Q

K

K

G

N

I

L

I

I

T

T

I
|
I

P
|
P

K
|
K

S
|
S

A
x
V

N
x
H

K

R

N

E

R
|
R

I

I

E

E

S
x
E

N
|
N

A

A

H

D

I

I

F

F

D

D

F

F

E

E

I

L

S

G

E

A

D

E

D

D

M

V

K

M

A

S

I

I

D

D

K

A

L

L

D

N

K

T

N

N

R

S

R

R

I

Y

G

G

A

P

D

D

P

P

D

D

N

E

F

A

D

Q

F

F

active site: D48 (= D50), Y53 (= Y55), K78 (= K80), H111 (= H113)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G22 (= G24), V23 (= V25), W24 (≠ F26), D48 (= D50), Y53 (= Y55), H111 (= H113), S148 (= S142), N149 (= N143), Q170 (= Q164), W196 (= W190), S197 (= S191), P198 (= P192), L199 (= L193), Q201 (= Q195), G202 (= G196), L205 (≠ F199), I237 (= I231), P238 (= P232), K239 (= K233), S240 (= S234), V241 (≠ A235), H242 (≠ N236), R245 (= R239), E248 (≠ S242), N249 (= N243)

Q9GV41 9,11-endoperoxide prostaglandin H2 reductase; Prostaglandin F2-alpha synthase; EC 1.1.1.- from Trypanosoma brucei brucei
51% identity, 99% coverage: 1:275/277 of query aligns to 1:272/276 of Q9GV41

query
sites
Q9GV41

M

M

K

A

L

L

T

T

D

Q

I

-

K

-

G

-

T

S

V

L

T

K

L

L

A

S

N

N

G

G

V

V

E

M

M

M

P

P

Y

V

F

L

G

G

L

F

G

G

V
x
M

F
x
W

K

K

S

L

R

Q

G

D

G

G

S

N

E

E

V

A

I

E

N

T

S

A

V

T

T

M

W

W

A

A

L

I

E

K

A

S

G

G

Y

Y

R

R

H

H

I

I

D
|
D

T

T

A

A

T

A

I

I

Y

Y

E

K

N

N

E

E

E

E

G

S

V

A

G

G

E

R

A

A

I

I

S

A

K

S

A

C

H

G

L

V

N

P

R

R

D

E

E

E

V

L

F

F

I

V

T

T

S

T

K

K

V

L

W

W

N

N

S

S

D

D

Q

Q

G

G

F

Y

D

E

N

S

T

T

L

L

R

S

A

A

F

F

D

E

E

K

S

S

L

I

K

K

R

K

L

L

S

G

T

L

D

E

Y

Y

L

V

D

D

L

L

Y

Y

L

L

V

I

H

H

W

W

P

P

V

G

K

K

G

D

K

K

Y

F

K

I

E

D

T

T

W

W

K

K

A

A

L

F

E

E

K

K

L

L

Y

Y

K

A

D

D

G

K

R

K

V

V

R

R

A

A

I

I

G

G

V

V

S
|
S

N
|
N

F

F

L

H

A

E

H

H

H

H

L

I

D

E

D

E

L

L

I

L

Q

K

D

H

C

C

D

K

V

V

K

A

P

P

M

M

V

V

N

N

Q
|
Q

F

I

E

E

F

L

H

H

P

P

R

L

L

L

V

N

Q

Q

P

K

D

A

L

L

V

C

K

E

K

Y

C

C

L

K

E

S

L

K

N

N

I

I

R

A

P

V

E

T

A

A

W
|
W

S
|
S

P
|
P

L
|
L

M
x
G

Q
|
Q

G

G

G

H

V

L

F

V

D

E

I

D

K

A

E

R

L

L

Q

K

K

A

M

I

A

G

N

G

K

K

Y

Y

S

G

K

K

N

T

V

A

A

A

Q

Q

V

V

V

M

L

L

R

R

W

W

N

E

L

I

Q

Q

K

A

G

G

I

V

I

I

T

T

I

I

P

P

K
|
K

S
|
S

A
x
G

N

N

K

E

N

A

R
|
R

I
|
I

E
x
K

S
x
E

N
|
N

A

G

H

N

I

I

F

F

D

D

F

F

E

E

I

L

S

T

E

A

D

E

D

D

M

I

K

Q

A

V

I

I

D

D

K

G

L

M

D

N

K

A

N

G

R

H

R

R

I

Y

G

G

A

P

D

D

P

P

D

E

N

V

F

F

MW 22:23 (≠ VF 25:26) binding NADP(+)
D47 (= D50) binding NADP(+)
SN 139:140 (= SN 142:143) binding NADP(+)
Q161 (= Q164) binding NADP(+)
WSPLGQ 187:192 (≠ WSPLMQ 190:195) binding NADP(+)
KSG 230:232 (≠ KSA 233:235) binding NADP(+)
RIKEN 236:240 (≠ RIESN 239:243) binding NADP(+)

1vbjA The crystal structure of prostaglandin f synthase from trypanosoma brucei
51% identity, 99% coverage: 1:275/277 of query aligns to 6:277/281 of 1vbjA

query
sites
1vbjA

M

M

K

A

L

L

T

T

D

Q

I

-

K

-

G

-

T

S

V

L

T

K

L

L

A

S

N

N

G

G

V

V

E

M

M

M

P

P

Y

V

F

L

G

G

L

F

G
|
G

V
x
M

F
x
W

K

K

S

L

R

Q

G

D

G

G

S

N

E

E

V

A

I

E

N

T

S

A

V

T

T

M

W

W

A

A

L

I

E

K

A

S

G

G

Y

Y

R

R

H

H

I

I

D
|
D

T

T

A

A

T

A

I

I

Y
|
Y

E

K

N

N

E

E

E

E

G

S

V

A

G

G

E

R

A

A

I

I

S

A

K

S

A

C

H

G

L

V

N

P

R

R

D

E

E

E

V

L

F

F

I

V

T

T

S

T

K
|
K

V

L

W

W

N

N

S

S

D

D

Q

Q

G

G

F

Y

D

E

N

S

T

T

L

L

R

S

A

A

F

F

D

E

E

K

S

S

L

I

K

K

R

K

L

L

S

G

T

L

D

E

Y

Y

L

V

D

D

L

L

Y

Y

L

L

V

I

H
|
H

W

W

P

P

V

G

K

K

G

D

K

K

Y

F

K

I

E

D

T

T

W

W

K

K

A

A

L

F

E

E

K

K

L

L

Y

Y

K

A

D

D

G

K

R

K

V

V

R

R

A

A

I

I

G

G

V

V

S

S

N
|
N

F

F

L

H

A

E

H

H

H

H

L

I

D

E

D

E

L

L

I

L

Q

K

D

H

C

C

D

K

V

V

K

A

P

P

M

M

V

V

N

N

Q
|
Q

F

I

E

E

F

L

H

H

P

P

R

L

L

L

V

N

Q

Q

P

K

D

A

L

L

V

C

K

E

K

Y

C

C

L

K

E

S

L

K

N

N

I

I

R

A

P

V

E

T

A

A

W
|
W

S
|
S

P
|
P

L
|
L

M

G

Q
|
Q

G
|
G

G

H

V

L

F
x
V

D

E

I

D

K

A

E

R

L

L

Q

K

K

A

M

I

A

G

N

G

K

K

Y

Y

S

G

K

K

N

T

V

A

A
|
A

Q

Q

V

V

V

M

L

L

R

R

W

W

N

E

L

I

Q

Q

K

A

G

G

I

V

I

I

T

T

I
|
I

P

P

K
|
K

S
|
S

A
x
G

N

N

K

E

N

A

R
|
R

I

I

E

K

S
x
E

N
|
N

A

G

H

N

I

I

F

F

D

D

F

F

E

E

I

L

S

T

E

A

D

E

D

D

M

I

K

Q

A

V

I

I

D

D

K

G

L

M

D

N

K

A

N

G

R

H

R

R

I

Y

G

G

A

P

D

D

P

P

D

E

N

V

F

F

active site: D52 (= D50), Y57 (= Y55), K82 (= K80), H115 (= H113)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G26 (= G24), M27 (≠ V25), W28 (≠ F26), D52 (= D50), Y57 (= Y55), H115 (= H113), N145 (= N143), Q166 (= Q164), W192 (= W190), S193 (= S191), P194 (= P192), L195 (= L193), Q197 (= Q195), G198 (= G196), V201 (≠ F199), A218 (= A216), I233 (= I231), K235 (= K233), S236 (= S234), G237 (≠ A235), R241 (= R239), E244 (≠ S242), N245 (= N243)

A0QV10 Aldo-keto reductase MSMEG_2408/MSMEI_2347; EC 1.1.1.- from Mycolicibacterium smegmatis (strain ATCC 700084 / mc(2)155) (Mycobacterium smegmatis) (see paper)
47% identity, 97% coverage: 10:277/277 of query aligns to 5:273/275 of A0QV10

query
sites
A0QV10

V

I

T

T

L

L

A

N

N

D

G

G

V

N

E

S

M

I

P

P

Y

Q

F

V

G

G

L

L

G

G

V

V

F

W

K

Q

S

T

R

P

G

A

G

-

S

E

E

D

V

T

I

E

N

R

S

A

V

V

T

A

W

A

A

A

L

L

E

Q

A

A

G

G

Y

Y

R

R

H

H

I

I

D

D

T

T

A

A

T

A

I

A

Y

Y

E

R

N

N

E

E

E

T

G

E

V

T

G

G

E

R

A

A

I

I

S

A

K

N

A

S

H

G

L

V

N

P

R

R

D

E

E

D

V

I

F

F

I

L

T

V

S

T

K

K

V

L

W

W

N

N

S

S

D

D

Q

Q

G

G

F

Y

D

D

N

A

T

T

L

L

R

A

A

A

F

F

D

D

E

A

S

S

L

V

K

Q

R

R

L

L

S

G

T

V

D

D

Y

Y

L

L

D

D

L

L

Y

Y

L

L

V

I

H

H

W

W

P

P

V

V

K

P

-

E

-

N

G

N

K

K

Y

F

K

V

E

D

T

T

W

F

K

K

A

A

L

F

E

A

K

H

L

L

Y

R

K

D

D

Q

G

G

R

R

V

I

R

R

A

S

I

I

G

G

V

V

S

S

N

N

F

F

L

E

A

P

H

E

H

H

L

L

D

T

D

T

L

L

I

I

Q

E

D

E

C

T

D

G

V

I

K

V

P

P

M

A

V

V

N

N

Q

Q

F

I

E

E

F

L

H

H

P

P

R

L

L

L

V

P

Q

Q

P

Q

D

E

L

L

V

R

K

D

K

V

C

H

L

A

E

K

L

L

N

G

I

I

R

A

P

T

E

E

A

A

W

W

S

S

P

P

L

L

M

G

Q

Q

G

G

G

S

V

L

F

L

D

A

I

D

K

P

E

V

L

I

Q

T

K

G

M

I

A

A

N

E

K

Q

Y

H

S

G

K

K

N

T

V

P

A

A

Q

Q

V

V

V

L

L

I

R

R

W

W

N

H

L

I

Q

Q

K

L

G

G

I

N

I

I

T

V

I

I

P

P

K

K

S

S

A

V

N

N

K

P

N

E

R

R

I

I

E

A

S

S

N

N

A

F

H

D

I

V

F

F

D

D

F

F

E

E

I

L

S

S

E

G

D

Q

D

D

M

I

K

T

A

S

I

I

D

A

K

S

L

L

D

E

K

T

N

G

R
x
K

R

R

I

L

G

G

A

P

D

D

P

P

D

R

N

T

F

F

D

N

F

F

K262 (≠ R266) modified: Isoglutamyl lysine isopeptide (Lys-Gln) (interchain with Q-Cter in protein Pup)

3wbwA Crystal structure of gox0644 in complex with NADPH
45% identity, 99% coverage: 5:277/277 of query aligns to 1:271/271 of 3wbwA

query
sites
3wbwA

D

E

I

A

K

Q

G

T

T

V

V

I

T

S

L

F

A

H

N

D

G

G

V

H

E

T

M

M

P

P

Y

Q

F

I

G

G

L

L

G
|
G

V

V

F

W

K

E

S

T

R

-

G

P

G

P

S

D

E

E

V

T

I

A

N

E

S

V

V

V

T

K

W

E

A

A

L

V

E

K

A

L

G

G

Y

Y

R

R

H

S

I

V

D
|
D

T

T

A

A

T

R

I

L

Y
|
Y

E

K

N

N

E

E

E

E

G

G

V

V

G

G

E

K

A

G

I

L

S

E

K

-

A

-

H

-

L

-

N

D

R

H

D

P

E

E

V

I

F

F

I

L

T

T

S

T

K
|
K

V

L

W

W

N

N

S

D

D

E

Q

Q

G

G

F

Y

D

D

N

S

T

T

L

L

R

R

A

A

F

Y

D

E

E

E

S

S

L

A

K

R

R

L

L

L

S

R

T

R

D

P

Y

V

L

L

D

D

L

L

Y

Y

L

L

V

I

H
|
H

W

W

P

P

V

M

-

P

-

A

K

Q

G

G

K

Q

Y

Y

K

V

E

E

T

T

W

W

K

K

A

A

L

L

E

V

K

E

L

L

Y

K

K

K

D

S

G

G

R

R

V

V

R

K

A

S

I

I

G

G

V

V

S

S

N
|
N

F

F

L

E

A

S

H

E

H

H

L

L

D

E

D

R

L

I

I

M

Q

D

D

A

C

T

D

G

V

V

K

V

P

P

M

V

V

V

N

N

Q

Q

F

I

E

E

F

L

H

H

P

P

R

D

L

F

V

Q

Q

Q

P

R

D

A

L

L

V

R

K

E

K

F

C

H

L

E

E

K

L

H

N

N

I

I

R

R

P

T

E

E

A

S

W
|
W

S
x
R

P
|
P

L
|
L

M

G

Q

K

G

G

G

R

V

V

F
x
L

D

S

I

D

K

E

E

R

L

I

Q

G

K

K

M

I

A

A

N

E

K

K

Y

H

S

S

K

R

N

T

V

P

A
|
A

Q

Q

V

V

V

V

L

I

R

R

W

W

N

H

L

L

Q

Q

K

N

G

G

I

L

I

I

T

V

I

I

P

P

K
|
K

S
|
S

A
x
V

N

N

K

P

N

K

R
|
R

I

L

E

A

S
x
E

N
|
N

A

L

H

D

I

V

F

F

D

G

F

F

E

V

I

L

S

D

E

A

D

D

D

D

M

M

K

Q

A

A

I

I

D

E

K

Q

L

M

D

D

-

R

K

K

N

D

R

G

R

R

I

M

G

G

A

A

D

D

P

P

D

N

N

T

F

A

D

K

F

F

active site: D45 (= D50), Y50 (= Y55), K71 (= K80), H104 (= H113)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G20 (= G24), H104 (= H113), N136 (= N143), W183 (= W190), R184 (≠ S191), P185 (= P192), L186 (= L193), L192 (≠ F199), A209 (= A216), K226 (= K233), S227 (= S234), V228 (≠ A235), R232 (= R239), E235 (≠ S242), N236 (= N243)

1vp5A Crystal structure of 2,5-diketo-d-gluconic acid reductase (tm1009) from thermotoga maritima at 2.40 a resolution
47% identity, 93% coverage: 10:266/277 of query aligns to 5:265/284 of 1vp5A

query
sites
1vp5A

V

V

T

T

L

L

A

N

N

N

G

G

V

V

E

E

M

M

P

P

Y

I

F

L

G

G

L

Y

G
|
G

V
|
V

F
|
F

K

Q

S

I

R

-

G

P

G

P

S

E

E

K

V

T

I

E

N

E

S

C

V

V

T

Y

W

E

A

A

L

I

E

K

A

V

G

G

Y

Y

R

R

H

L

I

I

D
|
D

T

T

A

A

T

A

I

S

Y
|
Y

E

M

N

N

E

E

E

E

G

G

V

V

G

G

E

R

A

A

I

I

S

K

K

R

A

A

H

I

-

D

-

E

-

G

-

I

L

V

N

R

R

R

D

E

E

E

V

L

F

F

I

V

T

T

S

T

K
|
K

V

L

W

W

N

V

S

S

D

D

Q

V

G

G

F

Y

D

E

N

S

T

T

L

K

R

K

A

A

F

F

D

E

E

K

S

S

L

L

K

K

R

K

L

L

S

Q

T

L

D

E

Y

Y

L

I

D

D

L

L

Y

Y

L

L

V

I

H
|
H

W

Q

P

P

V

F

K

-

G

G

K

D

Y

V

K

H

E

C

T

A

W

W

K

K

A

A

L

M

E

E

K

E

L

M

Y

Y

K

K

D

D

G

G

R

L

V

V

R

R

A

A

I

I

G

G

V

V

S

S

N
|
N

F

F

L

Y

A

P

H

D

H

R

L

L

D

M

D

D

L

L

I

M

Q

V

D

H

C

H

D

E

V

I

K

V

P

P

M

A

V

V

N

N

Q
|
Q

F

I

E

E

F

I

H

H

P

P

R

F

L

Y

V

Q

Q

R

P

Q

D

E

L

E

V

I

K

E

K

F

C

M

L

R

E

N

L

Y

N

N

I

I

R

Q

P

P

E

E

A

A

W
|
W

S
x
G

P
|
P

L
x
F

M

A

Q
x
E

G

G

-

R

-

K

G

N

V

I

F
|
F

D

Q

I

N

K

G

E

V

L

L

Q

R

K

S

M

I

A

A

N

E

K

K

Y

Y

S

G

K

K

N

T

V

V

A
|
A

Q

Q

V

V

V

I

L

L

R

R

W

W

N

L

L

T

Q

Q

K

K

G

G

I

I

I

V

T

A

I
|
I

P

P

K
|
K

S
x
T

A
x
V

N

R

K

R

N

E

R
|
R

I

M

E

K

S
x
E

N
|
N

A

I

H

S

I

I

F

F

D

D

F

F

E

E

I

L

S

T

E

Q

D

E

D

D

M

M

K

E

A

K

I

I

D

A

K

T

L

L

D

D

K

E

N

G

R

Q

active site: D44 (= D50), Y49 (= Y55), K78 (= K80), H111 (= H113)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G19 (= G24), V20 (= V25), F21 (= F26), D44 (= D50), Y49 (= Y55), N140 (= N143), Q161 (= Q164), W187 (= W190), G188 (≠ S191), P189 (= P192), F190 (≠ L193), E192 (≠ Q195), F198 (= F199), A215 (= A216), I230 (= I231), K232 (= K233), T233 (≠ S234), V234 (≠ A235), R238 (= R239), E241 (≠ S242), N242 (= N243)

A0QV09 Aldo-keto reductase MSMEG_2407/MSMEI_2346; AKR; AKR5H1; EC 1.1.1.- from Mycolicibacterium smegmatis (strain ATCC 700084 / mc(2)155) (Mycobacterium smegmatis) (see paper)
42% identity, 96% coverage: 9:275/277 of query aligns to 13:280/283 of A0QV09

query
sites
A0QV09

T

T

V

V

T

T

L

L

A

N

N

D

G

D

V

N

E

T

M

L

P

P

Y

V

F

V

G

G

L

I

G

G

V

V

F

G

K

E

S

-

R

L

G

S

G

D

S

S

E

E

V

A

I

E

N

R

S

S

V

V

T

S

W

A

A

A

L

L

E

E

A

A

G

G

Y

Y

R

R

H

L

I

I

D

D

T

T

A

A

T

A

I

A

Y

Y

E

G

N

N

E

E

E

A

G

A

V

V

G

G

E

R

A

A

I

I

S

A

K

A

A

S

H

G

L

I

N

P

R

R

D

D

E

E

V

I

F

Y

I

V

T

T

S

T

K

K

V

L

W

A

N

T

S

P

D

D

Q

Q

G

G

F

F

D

T

N

S

T

S

L

Q

R

A

A

A

F

A

D

R

E

A

S

S

L

L

K

E

R

R

L

L

S

G

T

L

D

D

Y

Y

L

V

D

D

L

L

Y

Y

L

L

V

I

H

H

W

W

P

P

V

G

-

G

-

D

K

T

G

S

K

K

Y

Y

K

V

E

D

T

S

W

W

K

G

A

G

L

L

E

M

K

K

L

V

Y

K

K

E

D

D

G

G

R

I

V

A

R

R

A

S

I

I

G

G

V

V

S

C

N

N

F

F

L

G

A

A

H

E

H

D

L

L

D

E

D

T

L

I

I

V

Q

S

D

L

C

T

D

Y

V

F

K

T

P

P

M

A

V

V

N

N

Q

Q

F

I

E

E

F

L

H

H

P

P

R

L

L

L

V

N

Q

Q

P

A

D

A

L

L

V

R

K

E

K

V

C

N

L

A

E

G

L

Y

N

N

I

I

R

V

P

T

E

E

A

A

W

Y

S
x
G

P

P

L
|
L

M

G

Q
x
V

G

G

G

R

V

L

F

L

D

D

I

H

K

P

E

A

L

V

Q

T

K

A

M

I

A

A

N

E

K

A

Y

H

S

G

K

R

N

T

V

A

A

A

Q

Q

V

V

V

L

L

L

R

R

W

W

N

S

L

I

Q

Q

K

L

G

G

I

N

I

V

T

V

I
|
I

P

S

K
x
R

S
|
S

A
|
A

N

N

K

P

N

E

R
|
R

I

I

E

A

S
|
S

N
|
N

A

L

H

D

I

V

F

F

D

G

F

F

E

E

I

L

S

T

E

A

D

D

D

E

M

M

K

E

A

T

I

L

D

N

K

G

L

L

D

D

K

D

N

G

R

T

R

R

I

F

G
x
R

A

P

D

D

P

P

D

A

N

T

F

Y

G196 (≠ S191) binding NADPH
L198 (= L193) binding NADPH
V200 (≠ Q195) binding NADPH
I236 (= I231) binding NADPH
R238 (≠ K233) binding NADPH
S239 (= S234) binding NADPH
A240 (= A235) binding NADPH
R244 (= R239) binding NADPH
S247 (= S242) binding NADPH
N248 (= N243) binding NADPH
R274 (≠ G269) binding NADPH

2wzmA Crystal structure of a mycobacterium aldo-keto reductase in its apo and liganded form (see paper)
42% identity, 96% coverage: 9:275/277 of query aligns to 4:271/274 of 2wzmA

query
sites
2wzmA

T

T

V

V

T

T

L

L

A

N

N

D

G

D

V

N

E

T

M

L

P

P

Y

V

F

V

G

G

L

I

G

G

V

V

F

G

K

E

S

-

R

L

G

S

G

D

S

S

E

E

V

A

I

E

N

R

S

S

V

V

T

S

W

A

A

A

L

L

E

E

A

A

G

G

Y

Y

R

R

H

L

I

I

D
|
D

T

T

A

A

T

A

I

A

Y
|
Y

E

G

N

N

E

E

E

A

G

A

V

V

G

G

E

R

A

A

I

I

S

A

K

A

A

S

H

G

L

I

N

P

R

R

D

D

E

E

V

I

F

Y

I

V

T

T

S

T

K
|
K

V

L

W

A

N

T

S

P

D

D

Q

Q

G

G

F

F

D

T

N

S

T

S

L

Q

R

A

A

A

F

A

D

R

E

A

S

S

L

L

K

E

R

R

L

L

S

G

T

L

D

D

Y

Y

L

V

D

D

L

L

Y

Y

L

L

V

I

H
|
H

W

W

P

P

V

G

-

G

-

D

K

T

G

S

K

K

Y

Y

K

V

E

D

T

S

W

W

K

G

A

G

L

L

E

M

K

K

L

V

Y

K

K

E

D

D

G

G

R

I

V

A

R

R

A

S

I

I

G

G

V

V

S

C

N

N

F

F

L

G

A

A

H

E

H

D

L

L

D

E

D

T

L

I

I

V

Q

S

D

L

C

T

D

Y

V

F

K

T

P

P

M

A

V

V

N

N

Q

Q

F

I

E

E

F

L

H

H

P

P

R

L

L

L

V

N

Q

Q

P

A

D

A

L

L

V

R

K

E

K

V

C

N

L

A

E

G

L

Y

N

N

I

I

R

V

P

T

E

E

A

A

W
x
Y

S
x
G

P
|
P

L
|
L

M
x
G

Q
x
V

G
|
G

G

R

V

L

F
x
L

D

D

I

H

K

P

E

A

L

V

Q

T

K

A

M

I

A

A

N

E

K

A

Y

H

S

G

K

R

N

T

V

A

A
|
A

Q

Q

V

V

V

L

L

L

R

R

W

W

N

S

L

I

Q

Q

K

L

G

G

I

N

I

V

T

V

I
|
I

P

S

K
x
R

S
|
S

A

A

N

N

K

P

N

E

R
|
R

I

I

E

A

S

S

N
|
N

A

L

H

D

I

V

F

F

D

G

F

F

E

E

I

L

S

T

E

A

D

D

D

E

M

M

K

E

A

T

I

L

D

N

K

G

L

L

D

D

K

D

N

G

R

T

R

R

I

F

G
x
R

A

P

D

D

P

P

D

A

N

T

F

Y

active site: D44 (= D50), Y49 (= Y55), K74 (= K80), H107 (= H113)
binding [(2r,3r,4r,5r)-5-(6-amino-9h-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]methyl [(2r,3s,4s)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate: Y186 (≠ W190), G187 (≠ S191), P188 (= P192), L189 (= L193), G190 (≠ M194), V191 (≠ Q195), G192 (= G196), L195 (≠ F199), A212 (= A216), I227 (= I231), R229 (≠ K233), S230 (= S234), R235 (= R239), N239 (= N243), R265 (≠ G269)

H9JTG9 Aldo-keto reductase AKR2E4; 3-dehydroecdysone reductase; Aldo-keto reductase 2E; EC 1.1.1.- from Bombyx mori (Silk moth) (see paper)
39% identity, 94% coverage: 10:268/277 of query aligns to 8:294/308 of H9JTG9

query
sites
H9JTG9

V

I

T

Q

L

L

A

N

N

D

G

G

V

N

E

T

M

I

P

P

Y

I

F

V

G

A

L

L

G
|
G

V
x
T

F
x
G

K
x
R

-
x
G

-
x
T

-
x
A

-
x
K

-

E

S

S

R

D

G

S

G

I

S

D

E

E

V

V

I

R

N

Q

S

A

V

V

T

Y

W

W

A

A

L

I

E

E

A

A

G

G

Y

Y

R

R

H

H

I

I

D
|
D

T

T

A

A

T

A

I

V

Y

Y

E

Q

N

D

E

E

E

E

-

Q

-

V

-

G

-

Q

G

G

V

I

G

A

E

E

A

A

I

I

S

A

K

N

A

G

H

L

L

V

N

T

R

R

D

E

E

E

V

L

F

F

I

V

T

T

S

T

K

K

V

L

W

W

N

N

S

D

D

K

Q

H

G

A

F

R

D

D

N

Q

T

V

L

V

R

P

A

A

F

L

D

Q

E

E

S

S

L

L

K

K

R

K

L

L

S

G

T

L

D

D

Y

Y

L

I

D

D

L

L

Y

Y

L

L

V

I

H

H

W

F

P

P

V

I

K

A

G

T

K

K

-

P

-

D

-

D

-

S

-

P

-

D

-

N

-

I

-

D

Y

Y

K

L

E

E

T

T

W

W

K

Q

A

G

L

M

E

Q

K

D

L

A

Y

R

K

Q

D

L

G

G

R

L

V

A

R

R

A

S

I

I

G

G

V

V

S
|
S

N
|
N

F

F

L

N

A

A

H

T

H

Q

L

I

D

T

D

R

L

L

I

V

Q

S

D

N

C

S

D

Y

V

I

K

R

P

P

M

V

V

I

N

N

Q

Q

F

I

E

E

F

V

H

N

P

P

R

T

L

N

V

T

Q

Q

P

E

D

P

L

L

V

V

K

A

K

H

C

C

L

Q

E

S

L

L

N

G

I

I

R

A

P

V

E

M

A

A

W

Y

S

S

P

P

L

F

M

G

-

F

-

V

-

V

-

S

-
x
R

-

G

Q

Q

G

T

G

G

V

A

-

P

-

P

-

P

-

R

F

S

D

D

I

D

K

P

E

T

L

L

Q

T

K

A

M

L

A

A

N

N

K

K

Y

Y

S

R

K

K

N

S

V

V

A

G

Q

Q

V

I

V

L

L

L

R

R

W

Y

N

L

L

I

Q

D

K

R

G

G

I

L

I

I

T

P

I

I

P

P

K
|
K

S
|
S

A
x
T

N
|
N

K
|
K

N
x
Q

R
|
R

I
|
I

E
x
A

S
x
Q

N
|
N

A

I

H

D

I

L

F

F

D

D

F

F

E

Q

I

L

S

T

E

F

D

E

D

E

M

V

K

A

A

A

I

I

D

N

K

Q

L

F

D

N

K

K

N

N

R

H

R

R

I

V

22:29 (vs. 24:27, 13% identical) binding NADP(+)
D53 (= D50) binding NADP(+)
SN 158:159 (= SN 142:143) binding NADP(+)
R215 (vs. gap) binding NADP(+)
259:269 (vs. 233:243, 64% identical) binding NADP(+)

3wczA Crystal structure of bombyx mori aldo-keto reductase (akr2e4) in complex with NADP (see paper)
39% identity, 94% coverage: 10:268/277 of query aligns to 7:293/307 of 3wczA

query
sites
3wczA

V

I

T

Q

L

L

A

N

N

D

G

G

V

N

E

T

M

I

P

P

Y

I

F

V

G

A

L

L

G
|
G

V
x
T

F
x
G

K

R

-

G

-
x
T

-

A

-

K

-

E

S

S

R

D

G

S

G

I

S

D

E

E

V

V

I

R

N

Q

S

A

V

V

T

Y

W

W

A

A

L

I

E

E

A

A

G

G

Y

Y

R

R

H

H

I

I

D
|
D

T

T

A

A

T

A

I

V

Y
|
Y

E

Q

N

D

E

E

E

E

-

Q

-

V

-

G

-

Q

G

G

V

I

G

A

E

E

A

A

I

I

S

A

K

N

A

G

H

L

L

V

N

T

R

R

D

E

E

E

V

L

F

F

I

V

T

T

S

T

K
|
K

V

L

W

W

N

N

S

D

D

K

Q

H

G

A

F

R

D

D

N

Q

T

V

L

V

R

P

A

A

F

L

D

Q

E

E

S

S

L

L

K

K

R

K

L

L

S

G

T

L

D

D

Y

Y

L

I

D

D

L

L

Y

Y

L

L

V

I

H
|
H

W

F

P

P

V

I

K

A

G

T

K

K

-

P

-

D

-

D

-

S

-

P

-

D

-

N

-

I

-

D

Y

Y

K

L

E

E

T

T

W

W

K

Q

A

G

L

M

E

Q

K

D

L

A

Y

R

K

Q

D

L

G

G

R

L

V

A

R

R

A

S

I

I

G

G

V

V

S

S

N

N

F

F

L

N

A

A

H

T

H

Q

L

I

D

T

D

R

L

L

I

V

Q

S

D

N

C

S

D

Y

V

I

K

R

P

P

M

V

V

I

N

N

Q
|
Q

F

I

E

E

F

V

H

N

P

P

R

T

L

N

V

T

Q

Q

P

E

D

P

L

L

V

V

K

A

K

H

C

C

L

Q

E

S

L

L

N

G

I

I

R

A

P

V

E

M

A

A

W
x
Y

S
|
S

P
|
P

L
x
F

M

G

-

F

-

V

-

V

-

S

-
x
R

-

G

Q

Q

G

T

G

G

V

A

-

P

-

P

-

P

-

R

F

S

D

D

I

D

K

P

E

T

L

L

Q

T

K

A

M

L

A

A

N

N

K

K

Y

Y

S

R

K

K

N

S

V

V

A

G

Q

Q

V

I

V

L

L

L

R

R

W

Y

N

L

L

I

Q

D

K

R

G

G

I

L

I

I

T

P

I
|
I

P
|
P

K
|
K

S
|
S

A
x
T

N

N

K

K

N

Q

R
|
R

I

I

E

A

S

Q

N
|
N

A

I

H

D

I

L

F

F

D

D

F

F

E

Q

I

L

S

T

E

F

D

E

D

E

M

V

K

A

A

A

I

I

D

N

K

Q

L

F

D

N

K

K

N

N

R

H

R

R

I

V

active site: D52 (= D50), Y57 (= Y55), K86 (= K80), H119 (= H113)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G21 (= G24), T22 (≠ V25), G23 (≠ F26), T26 (vs. gap), D52 (= D50), Y57 (= Y55), H119 (= H113), Q179 (= Q164), Y205 (≠ W190), S206 (= S191), P207 (= P192), F208 (≠ L193), R214 (vs. gap), I256 (= I231), P257 (= P232), K258 (= K233), S259 (= S234), T260 (≠ A235), R264 (= R239), N268 (= N243)

3h4gA Structure of aldehyde reductase holoenzyme in complex with potent aldose reductase inhibitor fidarestat: implications for inhibitor binding and selectivity (see paper)
38% identity, 94% coverage: 8:267/277 of query aligns to 4:297/320 of 3h4gA

query
sites
3h4gA

G

S

T

C

V

V

T

L

L

L

A

H

N

T

G

G

V

Q

E

K

M

M

P

P

Y

L

F

I

G

G

L

L

G
|
G

V
x
T

F
x
W

K

K

S

S

R

E

G

P

G

G

S

-

E

Q

V

V

I

K

N

A

S

A

V

I

T

K

W

Y

A

A

L

L

E

T

A

V

G

G

Y

Y

R

R

H

H

I

I

D
|
D

T

C

A

A

T

A

I

I

Y
|
Y

E

G

N

N

E

E

E

L

G

E

V

I

G

G

E

E

A

A

I

L

S

Q

K

E

A

T

-

V

-

G

-

P

-

G

-

K

H

A

L

V

N

P

R

R

D

E

E

E

V

L

F

F

I

V

T

T

S

S

K
|
K

V

L

W

W

N

N

S

T

D

K

Q

H

G

H

F

P

D

E

N

D

T

V

L

E

R

P

A

A

F

L

D

R

E

K

S

T

L

L

K

A

R

D

L

L

S

Q

T

L

D

E

Y

Y

L

L

D

D

L

L

Y

Y

L

L

V

M

H
|
H

W
|
W

P

P

V

Y

K

A

-

F

-

E

-

R

-

G

-

D

-

N

-

P

-

F

-

P

-

K

-

N

-

A

-

D

-

G

-

T

-

I

-

R

-

Y

-

D

-

A

G

T

K

H

Y

Y

K

K

E

D

T

T

W

W

K

K

A

A

L

L

E

E

K

A

L

L

Y

V

K

A

D

K

G

G

R

L

V

V

R

R

A

A

I

L

G

G

V

L

S
|
S

N
|
N

F

F

L

S

A

S

H

R

H

Q

L

I

D

D

D

D

L

V

I

L

Q

S

D

V

C

A

D

S

V

V

K

R

P

P

M

A

V

V

N

L

Q
|
Q

F

V

E

E

F

C

H

H

P

P

R

Y

L

L

V

A

Q

Q

P

N

D

E

L

L

V

I

K

A

K

H

C

C

L

Q

E

A

L

R

N

G

I

L

R

E

P

V

E

T

A

A

W
x
Y

S
|
S

P
|
P

L
|
L

M

G

Q
x
S

G

S

G
x
D

-

R

-

A

-
x
W

-

R

-

D

-

P

-

N

-

E

-

P

-

V

V

L

F

L

D

E

I

E

K

P

E

V

L

V

Q

Q

K

A

M

L

A

A

N

E

K

K

Y

Y

S

N

K

R

N

S

V

P

A
|
A

Q

Q

V

I

V

L

L

L

R

R

W

W

N

Q

L

V

Q

Q

K

R

G

K

I

V

I

I

T

C

I
|
I

P
|
P

K
|
K

S
|
S

A
x
V

N
x
T

K

P

N

S

R
|
R

I

I

E

L

S
x
Q

N
|
N

A

I

H

Q

I

V

F

F

D

D

F

F

E

T

I

F

S

S

E

P

D

E

D

E

M

M

K

K

A

Q

I

L

D

D

K

A

L

L

D

N

K

K

N

N

R

L

R

R

active site: D45 (= D50), Y50 (= Y55), K80 (= K80), H113 (= H113)
binding (2s,4s)-2-aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione: W22 (≠ F26), Y50 (= Y55), H113 (= H113), W114 (= W114), W220 (vs. gap)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G20 (= G24), T21 (≠ V25), W22 (≠ F26), D45 (= D50), Y50 (= Y55), H113 (= H113), S162 (= S142), N163 (= N143), Q184 (= Q164), Y210 (≠ W190), S211 (= S191), P212 (= P192), L213 (= L193), S215 (≠ Q195), D217 (≠ G197), A246 (= A216), I261 (= I231), P262 (= P232), K263 (= K233), S264 (= S234), V265 (≠ A235), T266 (≠ N236), R269 (= R239), Q272 (≠ S242), N273 (= N243)

Sites not aligning to the query:

binding (2s,4s)-2-aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione: 299, 300, 301

3cv7A Crystal structure of porcine aldehyde reductase ternary complex (see paper)
38% identity, 94% coverage: 8:267/277 of query aligns to 4:297/322 of 3cv7A

query
sites
3cv7A

G

S

T

C

V

V

T

L

L

L

A

H

N

T

G

G

V

Q

E

K

M

M

P

P

Y

L

F

I

G

G

L

L

G
|
G

V
x
T