SitesBLAST

3h4gA Structure of aldehyde reductase holoenzyme in complex with potent aldose reductase inhibitor fidarestat: implications for inhibitor binding and selectivity (see paper)
33% identity, 96% coverage: 6:262/269 of query aligns to 14:301/320 of 3h4gA

query
sites
3h4gA

L

M

P

P

K

L

I

I

G

G

M

L

G
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G

T
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T

F
x
W

R

K

L

S

K

E

G

P

N

G

D

Q

A

V

R

K

D

A

A

A

V

I

K

K

S

Y

A

A

L

L

S

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L

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G

Y

Y

R

R

H

H

I

I

D
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D

T

C

A

A

Q

A

M

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Y
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Y

G

G

N

N

E

E

A

L

E

E

V

I

G

G

D

E

G

A

I

L

T

Q

S

E

S

T

-

V

-

G

-

P

-

G

-

K

G

A

I

V

P

P

R

R

R

E

E

E

I

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F

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K

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W

P

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-

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-

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K

E

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-

A

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-

H

-

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D

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-

A

-

L

-

E

-

A

-

L

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A

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K

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G

L

L

A

V

E

R

H

A

I

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S
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A

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C

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A

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R

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A

Y
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Y

M
x
S

P
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P

L
|
L

A

G

V
x
S

G

S

K
x
D

-

R

-

A

-
x
W

-

R

-

D

-

P

-

N

-

E

-

P

-

V

V

L

M

L

E

E

D

E

E

P

T

V

L

V

Q

Q

R

A

I

L

A

A

A

E

E

K

R

Y

N

N

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A
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A

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I

A

L

I

L

A

R

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W

V

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I
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I

P
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P

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x
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S
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S

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x
V

R
x
T

P

P

G

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H
x
R

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x
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N
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N

L

I

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Q

A

V

L

F

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L

F

S

S

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P

E

E

I

M

R

K

A

Q

I

L

D

D

E

A

L

L

D

N

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N

N

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x
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P

active site: D45 (= D37), Y50 (= Y42), K80 (= K67), H113 (= H100)
binding (2s,4s)-2-aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione: W22 (≠ F14), Y50 (= Y42), H113 (= H100), W114 (= W101), W220 (vs. gap), I299 (≠ A260), V300 (≠ N261), P301 (= P262)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G20 (= G12), T21 (= T13), W22 (≠ F14), D45 (= D37), Y50 (= Y42), H113 (= H100), S162 (= S132), N163 (= N133), Q184 (= Q155), Y210 (= Y181), S211 (≠ M182), P212 (= P183), L213 (= L184), S215 (≠ V186), D217 (≠ K188), A246 (= A207), I261 (= I222), P262 (= P223), K263 (≠ S224), S264 (= S225), V265 (≠ T226), T266 (≠ R227), R269 (≠ H230), Q272 (≠ A233), N273 (= N234)

3fx4A Porcine aldehyde reductase in ternary complex with inhibitor (see paper)
33% identity, 96% coverage: 6:262/269 of query aligns to 14:301/325 of 3fx4A

query
sites
3fx4A

L

M

P

P

K

L

I

I

G

G

M

L

G
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G

T
|
T

F
x
W

R

K

L

S

K

E

G

P

N

G

D

Q

A

V

R

K

D

A

A

A

V

I

K

K

S

Y

A

A

L

L

S

T

L

V

G

G

Y

Y

R

R

H

H

I

I

D
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D

T

C

A

A

Q

A

M

I

Y
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Y

G

G

N

N

E

E

A

L

E

E

V

I

G

G

D

E

G

A

I

L

T

Q

S

E

S

T

-

V

-

G

-

P

-

G

-

K

G

A

I

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P

R

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R

E

E

E

I

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F

L

V

T

T

T

S

K
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K

I

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W

W

H

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H

H

H

A

P

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E

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D

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A

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L

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H

Y

V

L

D

D

L

L

A

Y

L

L

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H
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H

W

W

P

P

S

Y

P

A

-

F

-

E

-

R

G

G

D

D

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N

V

P

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F

M

P

K

K

E

N

Y

A

L

D

G

G

A

T

L

I

R

R

-

Y

-

D

-

A

-

T

-

H

-

Y

-

K

D

D

S

T

Q

W

R

K

-

A

-

L

-

E

-

A

-

L

-

V

-

A

E

K

G

G

L

L

A

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E

R

H

A

I

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G

G

I

L

S

S

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N

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S

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Q

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Q

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Y

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x
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P

L
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L

A

G

V
x
S

G

S

K

D

-
x
R

-
x
A

-

W

-

R

-

D

-

P

-

N

-

E

-

P

-

V

V

L

M

L

E

E

D

E

E

P

T

V

L

V

Q

Q

R

A

I

L

A

A

A

E

E

K

R

Y

N

N

L

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P

P

A
|
A

Q

Q

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I

A

L

I

L

A

R

W

W

V

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A

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S

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R

G

K

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V

V

I

P

C

I
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I

P
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P

S
x
K

S
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S

T
x
V

R
x
T

P

P

G

S

H
x
R

Q

I

K

L

A
x
Q

N
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N

L

I

E

Q

A

V

L

F

E

D

V

F

E

T

L

F

S

S

E

P

E

E

I

M

R

K

A

Q

I

L

D

D

E

A

L

L

D

N

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K

N

N

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L

R

R

I
x
F

A
x
I

N
x
V

P

P

active site: D45 (= D37), Y50 (= Y42), K80 (= K67), H113 (= H100)
binding [(5Z)-5-{[3-(carboxymethoxy)-4-methoxyphenyl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid: W22 (≠ F14), Y50 (= Y42), H113 (= H100), R218 (vs. gap), A219 (vs. gap), F298 (≠ I259), I299 (≠ A260), V300 (≠ N261)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G20 (= G12), T21 (= T13), W22 (≠ F14), D45 (= D37), Y50 (= Y42), H113 (= H100), Q184 (= Q155), Y210 (= Y181), S211 (≠ M182), P212 (= P183), L213 (= L184), S215 (≠ V186), A246 (= A207), I261 (= I222), P262 (= P223), K263 (≠ S224), S264 (= S225), V265 (≠ T226), T266 (≠ R227), R269 (≠ H230), Q272 (≠ A233), N273 (= N234)

P50578 Aldo-keto reductase family 1 member A1; Alcohol dehydrogenase [NADP(+)]; Aldehyde reductase; Glucuronate reductase; Glucuronolactone reductase; S-nitroso-CoA reductase; ScorR; EC 1.1.1.2; EC 1.1.1.372; EC 1.1.1.54; EC 1.1.1.19; EC 1.1.1.20; EC 1.6.-.- from Sus scrofa (Pig) (see 2 papers)
33% identity, 96% coverage: 6:262/269 of query aligns to 14:301/325 of P50578

query
sites
P50578

L

M

P

P

K

L

I

I

G

G

M

L

G

G

T
|
T

F
x
W

R

K

L

S

K

E

G

P

N

G

D

Q

A

V

R

K

D

A

A

A

V

I

K

K

S

Y

A

A

L

L

S

T

L

V

G

G

Y

Y

R

R

H

H

I

I

D
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D

T

C

A

A

Q

A

M

I

Y
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Y

G

G

N

N

E

E

A

L

E

E

V

I

G

G

D

E

G

A

I

L

T

Q

S

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S

T

-

V

-

G

-

P

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G

-

K

G

A

I

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P

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R

R

E

E

E

I

L

F

F

L

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T

T

T

S

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K

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W

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D

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L

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W

P

P

S

Y

P

A

-

F

-

E

-

R

G

G

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D

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N

V

P

P

F

M

P

K

K

E

N

Y

A

L

D

G

G

A

T

L

I

R

R

-

Y

-

D

-

A

-

T

-

H

-

Y

-

K

D

D

S

T

Q

W

R

K

-

A

-

L

-

E

-

A

-

L

-

V

-

A

E

K

G

G

L

L

A

V

E

R

H

A

I

L

G

G

I

L

S
|
S

N
|
N

F

F

T

S

C

S

A

R

Q

Q

M

I

D

D

E

D

A

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K

L

A

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I

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L

A

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D

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P

I

A

F

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N

-

Q

Q

V

V

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E

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C

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P

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Y

L

L

A

A

N

Q

R

N

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A

A

H

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A

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Q

Q

K

A

L

R

G

G

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V

T

T

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A

Y

Y

M
x
S

P

P

L
|
L

A

G

V
x
S

G
x
S

K

D

-

R

-

A

-

W

-

R

-

D

-

P

-

N

-

E

-

P

-

V

V

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M

L

E

E

D

E

E

P

T

V

L

V

Q

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R

A

I

L

A

A

A

E

E

K

R

Y

N

N

L

R

T

S

P

P

A

A

Q

Q

V

I

A

L

I

L

A

R

W

W

V

Q

A

V

S

Q

R

R

G

K

V

V

V

I

P

C

I

I

P

P

S
x
K

S
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S

T
x
V

R
x
T

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P

G

S

H
x
R

Q

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K

L

A
x
Q

N
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N

L

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E

Q

A

V

L

F

E

D

V

F

E

T

L

F

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S

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P

E

E

I

M

R

K

A

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I

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D

D

E

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L

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N

N

E

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R

I

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A

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V

P

P

T21 (= T13) binding NADP(+)
W22 (≠ F14) binding NADP(+)
D45 (= D37) binding NADP(+)
Y50 (= Y42) active site, Proton donor; mutation to F: Abolished aldo-keto reductase activity.
S162 (= S132) binding NADP(+)
N163 (= N133) binding NADP(+)
S211 (≠ M182) binding NADP(+)
L213 (= L184) binding NADP(+)
S215 (≠ V186) binding NADP(+)
S216 (≠ G187) binding NADP(+)
K263 (≠ S224) binding NADP(+)
S264 (= S225) binding NADP(+)
V265 (≠ T226) binding NADP(+)
T266 (≠ R227) binding NADP(+)
R269 (≠ H230) binding NADP(+)
Q272 (≠ A233) binding NADP(+)
N273 (= N234) binding NADP(+)

4gieA Crystal structure of prostaglandin f synthase from trypanosoma cruzi bound to NADP (see paper)
36% identity, 97% coverage: 6:266/269 of query aligns to 23:285/288 of 4gieA

query
sites
4gieA

L

M

P

P

K

Q

I

L

G

G

M

L

G
|
G

T

V

F
x
W

R

R

L

A

K

Q

-

D

G

G

N

A

D

E

A

T

R

A

D

N

A

A

V

V

K

R

S

W

A

A

L

I

S

E

L

A

G

G

Y

Y

R

R

H

H

I

I

D
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D

T

T

A

A

Q

Y

M

I

Y
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Y

G

S

N

N

E

E

A

R

E

G

V

V

G

G

D

Q

G

G

I

I

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S

E

S

S

G

G

I

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P

P

R

R

R

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E

E

I

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F

W

L

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T

K
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K

I

V

W

W

H

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D

L

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Y

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D

K

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T

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A

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R

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Y

L

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H

W
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W

P

P

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G

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G

K

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K

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M

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E

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Y

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L

L

G

E

A

K

L

L

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Y

D

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E

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K

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K

E

-

G

-

L

-

A

V

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R

H

A

I

I

G

G

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S

S

N
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N

F

F

T

E

C

P

A

H

Q

H

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E

E

A

L

K

F

A

K

I

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L

C

G

K

D

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P

I

M

F

-

T

V

N

N

Q
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Q

V

V

E

E

V

L

H

H

P

P

F

L

L

F

A

Q

N

Q

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R

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T

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F

A

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K

K

Q

L

H

G

N

I

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T

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T

T

G

A

Y
x
W

M
x
S

P
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P

L
|
L

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G

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x
S

G

G

K

E

-

E

-

A

-

G

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I

M
x
L

E

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D

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E

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T

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L

L

Q

G

R

E

I

I

A

A

A

K

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K

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H

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N

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P

A
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A

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Q

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W

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G

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I

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P

S
x
K

S
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S

T

T

R

N

P

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G

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x
R

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K

Q

A
x
E

N
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N

L

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I

I

D

D

E

E

L

L

D

N

R

E

N

D

E

K

R

R

I

I

-

G

A

A

N

D

P

P

D

D

-

N

F

F

A

F

P

P

active site: D55 (= D37), Y60 (= Y42), K85 (= K67), H118 (= H100)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G29 (= G12), W31 (≠ F14), D55 (= D37), Y60 (= Y42), H118 (= H100), W119 (= W101), N148 (= N133), Q169 (= Q155), W195 (≠ Y181), S196 (≠ M182), P197 (= P183), L198 (= L184), S200 (≠ V186), L207 (≠ M190), A224 (= A207), I239 (= I222), P240 (= P223), K241 (≠ S224), S242 (= S225), R247 (≠ H230), E250 (≠ A233), N251 (= N234)

4fziA Crystal structure of prostaglandin f synthase from trypanosoma cruzi (see paper)
36% identity, 97% coverage: 6:266/269 of query aligns to 12:274/277 of 4fziA

query
sites
4fziA

L

M

P

P

K

Q

I

L

G

G

M

L

G

G

T

V

F
x
W

R

R

L

A

K

Q

-

D

G

G

N

A

D

E

A

T

R

A

D

N

A

A

V

V

K

R

S

W

A

A

L

I

S

E

L

A

G

G

Y

Y

R

R

H

H

I

I

D
|
D

T

T

A

A

Q

Y

M

I

Y
|
Y

G

S

N

N

E

E

A

R

E

G

V

V

G

G

D

Q

G

G

I

I

T

R

S

E

S

S

G

G

I

V

P

P

R

R

R

E

E

E

I

V

F

W

L

V

T

T

K
|
K

I

V

W

W

H

N

D

S

Q

D

L

Q

H

G

A

Y

S

E

D

K

L

T

I

L

N

A

S

A

L

F

H

E

D

R

S

S

L

R

A

E

R

L

L

L

K

G

T

L

D

E

H

Y

V

I

D

D

L

L

A

Y

L

L

I

I

H
|
H

W

W

P

P

S

G

P

K

G

K

D

K

E

F

V

V

P

D

M

T

K

W

E

K

Y

A

L

L

G

E

A

K

L

L

R

Y

D

E

S

E

Q

K

R

K

E

-

G

-

L

-

A

V

E

R

H

A

I

I

G

G

I

V

S

S

N

N

F

F

T

E

C

P

A

H

Q

H

M

L

D

T

E

E

A

L

K

F

A

K

I

S

L

C

G

K

D

I

T

R

P

P

I

M

F

-

T

V

N

N

Q

Q

V

V

E

E

V

L

H

H

P

P

F

L

L

F

A

Q

N

Q

R

R

K

T

V

L

V

R

A

E

H

F

A

C

Q

K

K

Q

L

H

G

N

I

I

T

A

V

I

T

T

G

A

Y
x
W

M

S

P

P

L

L

A

G

V

S

G

G

K

E

-

E

-

A

-

G

V

I

M

L

E

K

D

N

E

H

T

V

L

L

Q

G

R

E

I

I

A

A

A

K

E

K

R

H

N

N

L

K

T

S

P

P

A

A

Q

Q

V

V

A

V

I

I

A

R

W

W

V

D

A

I

S

Q

R

H

G

G

V

I

V

V

P

T

I

I

P

P

S

K

S

S

T

T

R

N

P

K

G

G

H

R

Q

I

K

Q

A

E

N

N

L

F

E

N

A

V

L

W

E

D

V

F

E

K

L

L

S

T

E

E

I

M

R

R

A

Q

I

I

D

D

E

E

L

L

D

N

R

E

N

D

E

K

R

R

I

I

-

G

A

A

N

D

P

P

D

D

-

N

F

F

A

F

P

P

active site: D44 (= D37), Y49 (= Y42), K74 (= K67), H107 (= H100)
binding glutamic acid: W20 (≠ F14), Y49 (= Y42), H107 (= H100), W184 (≠ Y181)

P51635 Aldo-keto reductase family 1 member A1; 3-DG-reducing enzyme; Alcohol dehydrogenase [NADP(+)]; Aldehyde reductase; Glucuronate reductase; Glucuronolactone reductase; S-nitroso-CoA reductase; ScorR; EC 1.1.1.2; EC 1.1.1.372; EC 1.1.1.54; EC 1.1.1.19; EC 1.1.1.20; EC 1.6.-.- from Rattus norvegicus (Rat) (see paper)
32% identity, 96% coverage: 6:262/269 of query aligns to 14:301/325 of P51635

query
sites
P51635

L

M

P

P

K

L

I

I

G

G

M

L

G

G

T

T

F

W

R
x
K

L

S

K

E

G

P

N

G

D

Q

A

V

R
x
K

D

A

A

A

V

I

K
|
K

S

Y

A

A

L

L

S

S

L

V

G

G

Y

Y

R

R

H

H

I

I

D

D

T

C

A

A

Q

S

M

V

Y

Y

G

G

N

N

E

E

A

T

E

E

V

I

G

G

D

E

G

A

I

L

T
x
K

S

E

S

S

-

V

-

G

-

A

-

G

-
x
K

G

A

I

V

P

P

R

R

R

E

E

E

I

L

F

F

L

V

T

T

T

S

K
|
K

I

L

W

W

H

N

D

T

Q
x
K

L

H

H

H

A

P

S

E

D

D

L

V

I

E

N

P

S

A

L

V

H

R

D
x
K

S

T

L

L

A

A

R

D

L

L

K

Q

T

L

D

E

H

Y

V

L

D

D

L

L

A

Y

L

L

I

M

H

H

W

W

P

P

S

Y

-

A

-

F

-

E

-

R

-

G

-

D

-

N

-

P

-

F

-

P

-
x
K

-

N

-

A

-

D

-

G

-

T

-

V

P
x
K

G

Y

D

D

E

S

V

T

P

H

M

Y

K
|
K

E

E

Y

T

L

W

G
x
K

A

A

L

L

R

E

D

A

S

L

Q

V

R

A

E
x
K

G

G

L

L

A

V

E
x
K

H

A

I

L

G

G

I

L

S

S

N

N

F

F

T

S

C

S

A

R

Q

Q

M

I

D

D

E

D

A

V

K

L

A

S

I

V

L

A

G

S

D

V

T

R

P

P

I

A

F

V

T

L

N

-

Q

Q

V

V

E

E

V

C

H

H

P

P

F

Y

L

L

A

A

N

Q

R

N

K

E

V

L

V

I

A

A

H

H

A

C

Q

Q

K

A

L

R

G

G

I

L

T

E

V

V

T

T

G

A

Y

Y

M

S

P

P

L

L

A

G

V

S

G

S

K

D

-

R

-

A

-

W

-

R

-

H

-

P

-

D

-

E

-

P

-

V

V

L

M

L

E

E

D

E

E

P

T

V

L

V

Q

L

R

A

I

L

A

A

A

E

E
x
K

R

H

N

G

L

R

T

S

P

P

A

A

Q

Q

V

I

A

L

I

L

A

R

W

W

V

Q

A

V

S

Q

R

R

G
x
K

V

V

V

I

P

C

I

I

P

P

S
x
K

S

S

T

I

R

T

P

P

G

S

H

R

Q

I

K

L

A

Q

N

N

L

I

E

Q

A

V

L

F

E

D

V

F

E

T

L

F

S

S

E

P

E

E

I

M

R
x
K

A

Q

I

L

D

D

E

A

L

L

D

N

R
x
K

N

N

E

W

R

R

I

Y

A

I

N

V

P

P

K23 (≠ R15) modified: carbohydrate, N-linked (Glc) (glycation) lysine
K30 (≠ R22) Not glycated
K34 (= K26) Not glycated
K61 (≠ T53) Not glycated
K68 (vs. gap) modified: carbohydrate, N-linked (Glc) (glycation) lysine
K80 (= K67) Not glycated
K85 (≠ Q72) modified: carbohydrate, N-linked (Glc) (glycation) lysine
K97 (≠ D84) Not glycated
K127 (vs. gap) Not glycated
K134 (≠ P104) Not glycated
K141 (= K111) modified: carbohydrate, N-linked (Glc) (glycation) lysine
K145 (≠ G115) Not glycated
K153 (≠ E123) modified: carbohydrate, N-linked (Glc) (glycation) lysine
K157 (≠ E127) Not glycated
K240 (≠ E201) Not glycated
K257 (≠ G218) Not glycated
K263 (≠ S224) Not glycated
K287 (≠ R248) Not glycated
K294 (≠ R255) Not glycated

Sites not aligning to the query:

1 modified: Initiator methionine, Removed
2 modified: N-acetylthreonine
13 Not glycated
308 Not glycated

Q9JII6 Aldo-keto reductase family 1 member A1; Alcohol dehydrogenase [NADP(+)]; Aldehyde reductase; Glucuronate reductase; Glucuronolactone reductase; S-nitroso-CoA reductase; ScorR; EC 1.1.1.2; EC 1.1.1.372; EC 1.1.1.54; EC 1.1.1.19; EC 1.1.1.20; EC 1.6.-.- from Mus musculus (Mouse)
32% identity, 96% coverage: 6:262/269 of query aligns to 14:301/325 of Q9JII6

query
sites
Q9JII6

L

M

P

P

K

L

I

I

G

G

M

L

G

G

T

T

F

W

R

K

L

S

K

E

G

P

N

G

D

Q

A

V

R

K

D

A

A

A

V

I

K

K

S

H

A

A

L

L

S

S

L

A

G

G

Y

Y

R

R

H

H

I

I

D

D

T

C

A

A

Q

S

M

V

Y

Y

G

G

N

N

E

E

A

T

E

E

V

I

G

G

D

E

G

A

I

L

T

K

S

E

S

S

-

V

-

G

-

S

-

G

-

K

G

A

I

V

P

P

R

R

R

E

E

E

I

L

F

F

L

V

T

T

T

S

K

K

I

L

W

W

H

N

D

T

Q

K

L

H

H

H

A

P

S

E

D

D

L

V

I

E

N

P

S

A

L

L

H

R

D

K

S

T

L

L

A

A

R

D

L

L

K

Q

T

L

D

E

H

Y

V

L

D

D

L

L

A

Y

L

L

I

M

H

H

W

W

P

P

S

Y

P

A

-

F

-

E

-

R

-

G

-

D

-

N

-

P

-

F

-

P

-

K

-

N

-

A

-

D

-

G

-

T

-

V

-

R

G

Y

D

D

E

S

V

T

P

H

M

Y

K

K

E

E

Y

T

L

W

G

K

A

A

L

L

R

E

D

V

S

L

Q

V

R

A

E

K

G

G

L

L

A

V

E

K

H

A

I

L

G

G

I

L

S

S

N

N

F

F

T

N

C

S

A

R

Q

Q

M

I

D

D

E

D

A

V

K

L

A

S

I

V

L

A

G

S

D

V

T

R

P

P

I

A

F

V

T

L

N

-

Q

Q

V

V

E

E

V

C

H

H

P

P

F

Y

L

L

A

A

N

Q

R

N

K

E

V

L

V

I

A

A

H

H

A

C

Q

H

K

A

L

R

G

G

I

L

T

E

V

V

T

T

G

A

Y

Y

M

S

P

P

L

L

A

G

V

S

G

S

K

D

-

R

-

A

-

W

-

R

-

H

-

P

-

D

-

E

-

P

-

V

V

L

M

L

E

E

D

E

E

P

T

V

L

V

Q

L

R

A

I

L

A

A

A

E

E

K

R

H

N

G

L

R

T

S

P

P

A

A

Q

Q

V

I

A

L

I

L

A

R

W

W

V

Q

A

V

S

Q

R

R

G

K

V

V

V

I

P

C

I

I

P

P

S

K

S

S

T

I

R

N

P

P

G

S

H

R

Q

I

K

L

A

Q

N

N

L

I

E

Q

A

V

L

F

E

D

V

F

E

T

L

F

S

S

E

P

E

E

I

M

R

K

A

Q

I

L

D

D

E

A

L

L

D

N

R

K

N

N

E

W

R

R

I

Y

A

I

N

V

P

P

Sites not aligning to the query:

1 modified: Initiator methionine, Removed
2 modified: N-acetylthreonine

P14550 Aldo-keto reductase family 1 member A1; Alcohol dehydrogenase [NADP(+)]; Aldehyde reductase; Glucuronate reductase; Glucuronolactone reductase; S-nitroso-CoA reductase; ScorR; EC 1.1.1.2; EC 1.1.1.372; EC 1.1.1.54; EC 1.1.1.19; EC 1.1.1.20; EC 1.6.-.- from Homo sapiens (Human) (see 5 papers)
32% identity, 96% coverage: 6:262/269 of query aligns to 14:301/325 of P14550

query
sites
P14550

L

M

P

P

K

L

I

I

G

G

M

L

G

G

T

T

F

W

R

K

L

S

K

E

G

P

N

G

D

Q

A

V

R

K

D

A

A

A

V

V

K

K

S

Y

A

A

L

L

S

S

L

V

G

G

Y

Y

R

R

H

H

I

I

D

D

T

C

A

A

Q

A

M

I

Y
|
Y

G

G

N
|
N

E

E

A

P

E
|
E

V

I

G

G

D

E

G

A

I

L

T

K

-

E

-

D

-

V

-

G

-

P

S

G

S

K

G

A

I

V

P

P

R

R

R

E

E

E

I

L

F

F

L

V

T

T

T

S

K
|
K

I

L

W

W

H

N

D

T

Q

K

L

H

H

H

A

P

S

E

D

D

L

V

I

E

N

P

S

A

L

L

H

R

D

K

S

T

L

L

A

A

R

D

L

L

K

Q

T

L

D

E

H

Y

V

L

D

D

L

L

A

Y

L

L

I

M

H
|
H

W

W

P

P

S

Y

P

A

-

F

-

E

-

R

-

G

-

D

-

N

-

P

-

F

-

P

-
x
K

-

N

-

A

-

D

-

G

-

T

-

I

-

C

G

Y

D

D

E

S

V

T

P

H

M

Y

K

K

E

E

Y

T

L

W

G

K

A

A

L

L

R

E

D

A

S

L

Q

V

R

A

E

K

G

G

L

L

A

V

E

Q

H

A

I

L

G

G

I

L

S

S

N

N

F

F

T

N

C

S

A

R

Q

Q

M

I

D

D

E

D

A

I

K

L

A

S

I

V

L

A

G

S

D

V

T

R

P

P

I

A

F

V

T

L

N

-

Q

Q

V

V

E

E

V

C

H

H

P

P

F

Y

L

L

A

A

N

Q

R

N

K

E

V

L

V

I

A

A

H

H

A

C

Q

Q

K

A

L

R

G

G

I

L

T

E

V

V

T

T

G

A

Y

Y

M

S

P

P

L

L

A

G

V

S

G

S

K

D

-

R

-

A

-

W

-

R

-

D

-

P

-

D

-

E

-

P

-

V

V

L

M

L

E

E

D

E

E

P

T

V

L

V

Q

L

R

A

I

L

A

A

A

E

E

K

R

Y

N

G

L

R

T

S

P

P

A

A

Q

Q

V

I

A

L

I

L

A

R

W

W

V

Q

A

V

S

Q

R

R

G

K

V

V

V

I

P

C

I

I

P

P

S

K

S

S

T

I

R

T

P

P

G

S

H

R

Q

I

K

L

A

Q

N

N

L

I

E

K

A

V

L

F

E

D

V

F

E

T

L

F

S

S

E

P

E

E

I

M

R

K

A

Q

I

L

D

N

E

A

L

L

D

N

R

K

N

N

E

W

R

R

I

Y

A
x
I

N
x
V

P

P

Y50 (= Y42) active site, Proton donor; mutation to A: Abolished reductase activity.; mutation to F: Complete loss of enzymatic activity.; mutation to H: Complete loss of enzymatic activity.
N52 (= N44) to S: reduced activity towards daunorubicin; dbSNP:rs2229540
E55 (= E47) to D: reduced activity towards daunorubicin; dbSNP:rs6690497
K80 (= K67) Lowers pKa of active site Tyr; mutation to M: Complete loss of enzymatic activity.
H113 (= H100) mutation to Q: Strong decrease in enzymatic activity.
K127 (vs. gap) mutation to A: Abolished S-nitroso-CoA reductase activity without affecting ability to reduce S-nitrosoglutathione, glyceraldehyde or glucuronate.
I299 (≠ A260) mutation to A: No change in enzymatic activity.; mutation to C: No change in enzymatic activity.
V300 (≠ N261) mutation to C: No change in enzymatic activity.

Sites not aligning to the query:

1 modified: Initiator methionine, Removed
312 R→A: Abolished S-nitrosoglutathione reductase activity without affecting ability to reduce S-nitroso-CoA.

P14065 Glycerol 2-dehydrogenase (NADP(+)); Galactose-inducible crystallin-like protein 1; EC 1.1.1.156 from Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast) (see 2 papers)
35% identity, 98% coverage: 4:266/269 of query aligns to 18:307/312 of P14065

query
sites
P14065

S

A

A

Q

L

I

P

P

K

Q

I

I

G

G

M

L

G

G

T

T

F

W

R
x
Q

L

S

K

K

G

E

N

N

D

D

A

A

R

Y

D

K

A

A

V

V

K

L

S

T

A

A

L

L

S

K

L

D

G

G

Y

Y

R

R

H

H

I

I

D

D

T

T

A

A

Q

A

M

I

Y
|
Y

G

R

N

N

E

E

A

D

E

Q

V

V

G

G

D

Q

G

A

I

I

T

K

S

D

S

S

G

G

I

V

P

P

R

R

R

E

E

E

I

I

F

F

L

V

T

T

K

K

I

L

W

W

H

C

D

T

Q

Q

L

H

H

H

A

E

S

P

D

E

L

V

I

-

N

-

S

A

L

L

H

D

D

Q

S

S

L

L

A

K

R

R

L

L

K

G

T

L

D

D

H

Y

V

V

D

D

L

L

A

Y

L

L

I

M

H

H

W

W

P

P

S

A

P

R

G

L

D

D

-

P

-

A

-

Y

-

I

-

K

-

N

-

E

-

D

-

I

-

L

E

S

V

V

P

P

M

T

K

K

E

K

-

D

-

G

-

S

-

R

-

A

-

V

-

D

-

I

-

T

-

N

-

W

-

N

-

F

-

I

-

K

Y

T

L

W

G

E

A

L

L

M

R

Q

D

E

S

L

Q

P

R

K

E

T

G

G

L

K

A

T

E

K

H

A

I

V

G

G

I

V

S

S

N

N

F

F

T

S

C

I

A

N

Q

N

M

L

D

K

E

D

A

L

K

L

A

A

I

S

L

Q

G

G

D

N

-

K

-

L

T

T

P

P

I

A

F

-

T

A

N

N

Q

Q

V

V

E

E

V

I

H

H

P

P

F

L

L

L

A

P

N

Q

R

D

K

E

V

L

V

I

A

N

H

F

A

C

Q

K

K

S

L

K

G

G

I

I

T

V

V

V

T

E

G

A

Y

Y

M

S

P

P

L

L

A

G

V

S

-

T

-

D

G

A

K

P

V

L

M

L

E

K

D

E

E

P

T

V

L

I

Q

L

R

E

I

I

A

A

A

K

E

K

R

N

N

N

L

V

T

Q

P

P

A

G

Q

H

V

V

A

V

I

I

A

S

W

W

V

H

A

V

S

Q

R

R

G

G

V

Y

V

V

P

V

I

L

P

P

S
x
K

S

S

T

V

R
x
N

P

P

G

D

H
x
R

Q

I

K

K

A

T

N

N

L

R

E

K

A

I

L

F

E

-

V

-

E

T

L

L

S

S

E

T

E

E

E

D

I

F

R

E

A

A

I

I

D

N

E

N

L

I

D

S

R

K

-

E

-

K

-

G

N

E

E

K

R

R

I

V

A

V

N

H

P

P

D

N

F

W

A

S

P

P

Q29 (≠ R15) mutation to K: Decreases catalytic activity.
Y56 (= Y42) mutation to L: Loss of catalytic activity.
K264 (≠ S224) mutation to R: Decreases catalytic activity.
N267 (≠ R227) mutation to Q: Decreases catalytic activity.
R270 (≠ H230) mutation R->H,Y,K: Decreases catalytic activity.

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)
36% identity, 97% coverage: 4:263/269 of query aligns to 11:267/275 of A0QV10

query
sites
A0QV10

S

N

A

S

L

I

P

P

K

Q

I

V

G

G

M

L

G

G

T

V

F

W

R

Q

L

T

K

P

G

A

N

E

D

D

A

T

R

E

D

R

A

A

V

V

K

A

S

A

A

A

L

L

S

Q

L

A

G

G

Y

Y

R

R

H

H

I

I

D

D

T

T

A

A

Q

A

M

A

Y

Y

G

R

N

N

E

E

A

T

E

E

V

T

G

G

D

R

G

A

I

I

T

A

S

N

S

S

G

G

I

V

P

P

R

R

R

E

E

D

I

I

F

F

L

L

T

V

T

T

K

K

I

L

W

W

H

N

D

S

Q

D

L

Q

H

G

A

Y

S

D

D

A

L

T

I

L

N

A

S

A

L

F

H

D

D

A

S

S

L

V

A

Q

R

R

L

L

K

G

T

V

D

D

H

Y

V

L

D

D

L

L

A

Y

L

L

I

I

H

H

W

W

P

P

S

V

P

P

G

E

D

N

E

N

-

K

-

F

V

V

P

D

M

T

K

F

E

K

Y

A

L

F

G

A

A

H

L

L

R

R

D

D

S

-

Q

-

R

-

E

Q

G

G

L

R

A

I

E

R

H

S

I

I

G

G

I

V

S

S

N

N

F

F

T

E

C

P

A

E

Q

H

M

L

D

T

E

T

A

L

K

I

A

E

I

E

L

T

G

G

D

I

T

V

P

P

I

A

F

-

T

V

N

N

Q

Q

V

I

E

E

V

L

H

H

P

P

F

L

L

L

A

P

N

Q

R

Q

K

E

V

L

V

R

A

D

H

V

A

H

Q

A

K

K

L

L

G

G

I

I

T

A

V

T

T

E

G

A

Y

W

M

S

P

P

L

L

A

G

V

Q

G

G

K

S

V

L

M

L

E

A

D

D

E

P

T

V

L

I

Q

T

R

G

I

I

A

A

A

E

E

Q

R

H

N

G

L

K

T

T

P

P

A

A

Q

Q

V

V

A

L

I

I

A

R

W

W

V

H

A

I

S

Q

R

L

G

G

V

N

V

I

P

V

I

I

P

P

S

K

S

S

T

V

R

N

P

P

G

E

H

R

Q

I

K

A

A

S

N

N

L

F

E

D

A

V

L

F

E

D

V

F

E

E

L

L

S

S

E

G

E

Q

E

D

I

I

R

T

A

S

I

I

D

A

E

S

L

L

D

E

R

T

N

G

E
x
K

R

R

I

L

A

G

N

-

P

P

D

D

K262 (≠ E257) modified: Isoglutamyl lysine isopeptide (Lys-Gln) (interchain with Q-Cter in protein Pup)

3d3fA Crystal structure of yvgn and cofactor NADPH from bacillus subtilis (see paper)
37% identity, 96% coverage: 6:263/269 of query aligns to 16:271/275 of 3d3fA

query
sites
3d3fA

L

M

P

P

K

W

I

F

G

G

M

L

G
|
G

T

V

F
|
F

R

K

L

V

K

E

-

N

G

G

N

N

D

E

A

A

R

T

D

E

A

S

V

V

K

K

S

A

A

A

L

I

S

K

L

N

G

G

Y

Y

R

R

H

S

I

I

D
|
D

T

T

A

A

Q

A

M

I

Y
|
Y

G

K

N

N

E

E

A

E

E

G

V

V

G

G

D

I

G

G

I

I

T

K

S

E

S

S

G

G

I

V

P

A

R

R

R

E

E

E

I

L

F

F

L

I

T

T

T

S

K
|
K

I

V

W

W

H

N

D

E

Q

D

L

Q

H

G

A

Y

S

E

D

T

L

T

I

L

N

A

S

A

L

F

H

E

D

K

S

S

L

L

A

E

R

R

L

L

K

Q

T

L

D

D

H

Y

V

L

D

D

L

L

A

Y

L

L

I

I

H
|
H

W

W

P

P

S

G

P

K

G

D

D

-

E

-

V

-

P

K

M

Y

K

K

E

D

Y

T

L

W

G

R

A

A

L

L

R

E

D

K

S

L

Q

Y

R

K

E

D

G

G

L

K

A

I

E

R

H

A

I

I

G

G

I

V

S
|
S

N
|
N

F

F

T

Q

C

V

A

H

Q

H

M

L

D

E

E

E

A

-

K

-

A

-

I

L

L

L

G

K

D

D

T

A

P

E

I

I

-

K

-

P

F

M

T

V

N

N

Q
|
Q

V

V

E

E

V

F

H

H

P

P

F

R

L

L

A

T

N

Q

R

K

K

E

V

L

V

R

A

D

H

Y

A

C

Q

K

K

G

L

Q

G

G

I

I

T

Q

V

L

T

E

G

A

Y
x
W

M
x
S

P
|
P

L
|
L

A

M

V
x
Q

G

G

K

Q

V

L

M
x
L

E

D

D

N

E

E

T

V

L

L

Q

T

R

Q

I

I

A

A

A

E

E

K

R

H

N

N

L

K

T

S

P

V

A

A

Q

Q

V

V

A

I

I

L

A

R

W

W

V

D

A

L

S

Q

R

H

G

G

V

V

P

T

I
|
I

P

P

S
x
K

S
|
S

T

I

R
x
K

P

E

G

H

H
x
R

Q

I

K

I

A
x
E

N
|
N

L

A

E

D

A

I

L

F

E

D

V

F

E

E

L

L

S

S

E

Q

E

E

E

D

I

M

R

D

A

K

I

I

D

D

E

A

L

L

D

N

R

K

N

D

E

E

R

R

I

V

A

G

-

P

N

N

P

P

D

D

active site: D48 (= D37), Y53 (= Y42), K78 (= K67), H111 (= H100)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G22 (= G12), F24 (= F14), D48 (= D37), Y53 (= Y42), H111 (= H100), S140 (= S132), N141 (= N133), Q162 (= Q155), W188 (≠ Y181), S189 (≠ M182), P190 (= P183), L191 (= L184), Q193 (≠ V186), L197 (≠ M190), I229 (= I222), K231 (≠ S224), S232 (= S225), K234 (≠ R227), R237 (≠ H230), E240 (≠ A233), N241 (= N234)

4g5dA X-ray crystal structure of prostaglandin f synthase from leishmania major friedlin bound to NADPH (see paper)
35% identity, 97% coverage: 6:265/269 of query aligns to 16:281/283 of 4g5dA

query
sites
4g5dA

L

M

P

P

K

Q

I

F

G

G

M

L

G
|
G

T
x
V

F
x
W

R

Q

L

S

-

P

K

A

G

G

N

E

D

V

A

T

R

E

D

N

A

A

V

V

K

K

S

W

A

A

L

L

S

C

L

A

G

G

Y

Y

R

R

H

H

I

I

D
|
D

T

T

A

A

Q

A

M

I

Y
|
Y

G

K

N

N

E

E

A

E

E

S

V

V

G

G

D

A

G

G

I

L

T

R

S

A

S

S

G

G

I

V

P

P

R

R

R

E

E

D

I

V

F

F

L

I

T

T

K
|
K

I

L

W

W

H

N

D

T

Q

E

L

Q

H

G

A

Y

S

E

D

S

L

T

I

L

N

A

S

A

L

F

H

E

D

E

S

S

L

R

A

Q

R

K

L

L

K

G

T

V

D

D

H

Y

V

I

D

D

L

L

A

Y

L

L

I

I

H
|
H

W

W

P

P

S

R

P

G

G

K

D

D

E

I

V

L

P

S

M

K

-

E

-

G

K

K

E

K

Y

Y

L

L

G

D

A

S

L

W

R

R

D

A

S

F

Q

E

-

Q

-

L

-

Y

R

K

E

E

G

K

L

K

A

V

E

R

H

A

I

I

G

G

I

V

S
|
S

N
|
N

F

F

T

H

C

I

A

H

Q

H

M

L

D

E

E

D

A

V

K

L

A

A

I

M

L

C

G

T

D

V

T

T

P

P

I

M

F

-

T

V

N

N

Q
|
Q

V

V

E

E

V

L

H

H

P

P

F

L

L

N

A

N

N

Q

R

A

K

D

V

L

V

R

A

A

H

F

A

C

Q

D

K

A

L

K

G

Q

I

I

T

K

V

V

T

E

G

A

Y
x
W

M
x
S

P
|
P

L
|
L

A

G

V
x
Q

G
|
G

K

K

V

L

M
x
L

E

S

D

N

E

P

T

I

L

L

Q

S

R

A

I

I

A

G

A

A

E

K

R

Y

N

N

L

K

T

T

P

A

A

A

Q

Q

V

V

A

I

I

L

A

R

W

W

V

N

A

I

S

Q

R

K

G

N

V

L

V

I

P

T

I
|
I

P
|
P

S
x
K

S
|
S

T
x
V

R
x
H

P

R

G

E

H
x
R

Q

I

K

E

A
x
E

N
|
N

L

A

E

D

A

I

L

F

E

D

V

F

E

E

L

L

S

G

E

A

E

E

E

D

I

V

R

M

A

S

I

I

D

D

E

A

L

L

D

N

R

T

N

N

E

S

R

R

I

Y

A

G

-

P

N

D

P

P

D

D

F

E

A

A

active site: D48 (= D37), Y53 (= Y42), K78 (= K67), H111 (= H100)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G22 (= G12), V23 (≠ T13), W24 (≠ F14), D48 (= D37), Y53 (= Y42), H111 (= H100), S148 (= S132), N149 (= N133), Q170 (= Q155), W196 (≠ Y181), S197 (≠ M182), P198 (= P183), L199 (= L184), Q201 (≠ V186), G202 (= G187), L205 (≠ M190), I237 (= I222), P238 (= P223), K239 (≠ S224), S240 (= S225), V241 (≠ T226), H242 (≠ R227), R245 (≠ H230), E248 (≠ A233), N249 (= N234)

Q9GV41 9,11-endoperoxide prostaglandin H2 reductase; Prostaglandin F2-alpha synthase; EC 1.1.1.- from Trypanosoma brucei brucei
34% identity, 96% coverage: 6:263/269 of query aligns to 15:268/276 of Q9GV41

query
sites
Q9GV41

L

M

P

P

K

V

I

L

G

G

M

F

G

G

T
x
M

F
x
W

R

K

L

L

K

Q

-

D

G

G

N

N

D

E

A

A

R

E

D

T

A

A

V

T

K

M

S

W

A

A

L

I

S

K

L

S

G

G

Y

Y

R

R

H

H

I

I

D
|
D

T

T

A

A

Q

A

M

I

Y

Y

G

K

N

N

E

E

A

E

E

S

V

A

G

G

D

R

G

A

I

I

T

A

S

S

S

C

G

G

I

V

P

P

R

R

R

E

E

E

I

L

F

F

L

V

T

T

K

K

I

L

W

W

H

N

D

S

Q

D

L

Q

H

G

A

Y

S

E

D

S

L

T

I

L

N

S

S

A

L

F

H

E

D

K

S

S

L

I

A

K

R

K

L

L

K

G

T

L

D

E

H

Y

V

V

D

D

L

L

A

Y

L

L

I

I

H

H

W

W

P

P

S

G

P

K

G

D

D

K

E

F

V

I

P

D

M

T

K

W

E

K

Y

A

L

F

G

E

A

K

L

L

R

Y

D

A

S

D

Q

K

R

K

E

-

G

-

L

-

A

V

E

R

H

A

I

I

G

G

I

V

S
|
S

N
|
N

F

F

T

H

C

E

A

H

Q

H

M

I

D

E

E

E

A

L

K

L

A

K

I

H

L

C

G

K

D

V

T

A

P

P

I

M

F

-

T

V

N

N

Q
|
Q

V

I

E

E

V

L

H

H

P

P

F

L

L

L

A

N

N

Q

R

K

K

A

V

L

V

C

A

E

H

Y

A

C

Q

K

K

S

L

K

G

N

I

I

T

A

V

V

T

T

G

A

Y
x
W

M
x
S

P
|
P

L
|
L

A
x
G

V
x
Q

G

G

K

H

V

L

M

V

E

E

D

D

E

A

T

R

L

L

Q

K

R

A

I

I

A

G

E

K

R

Y

N

G

L

K

T

T

P

A

A

A

Q

Q

V

V

A

M

I

L

A

R

W

W

V

E

A

I

S

Q

R

A

G

G

V

V

V

I

P

T

I

I

P

P

S
x
K

S
|
S

T
x
G

R

N

P

E

G

A

H
x
R

Q
x
I

K
|
K

A
x
E

N
|
N

L

G

E

N

A

I

L

F

E

D

V

F

E

E

L

L

S

T

E

A

E

E

E

D

I

I

R

Q

A

V

I

I

D

D

E

G

L

M

D

N

R

A

N

G

E

H

R

R

I

Y

A

G

N

-

P

P

D

D

MW 22:23 (≠ TF 13:14) binding NADP(+)
D47 (= D37) binding NADP(+)
SN 139:140 (= SN 132:133) binding NADP(+)
Q161 (= Q155) binding NADP(+)
WSPLGQ 187:192 (≠ YMPLAV 181:186) binding NADP(+)
KSG 230:232 (≠ SST 224:226) binding NADP(+)
RIKEN 236:240 (≠ HQKAN 230:234) binding NADP(+)

1vbjA The crystal structure of prostaglandin f synthase from trypanosoma brucei
34% identity, 96% coverage: 6:263/269 of query aligns to 20:273/281 of 1vbjA

query
sites
1vbjA

L

M

P

P

K

V

I

L

G

G

M

F

G
|
G

T
x
M

F
x
W

R

K

L

L

K

Q

-

D

G

G

N

N

D

E

A

A

R

E

D

T

A

A

V

T

K

M

S

W

A

A

L

I

S

K

L

S

G

G

Y

Y

R

R

H

H

I

I

D
|
D

T

T

A

A

Q

A

M

I

Y
|
Y

G

K

N

N

E

E

A

E

E

S

V

A

G

G

D

R

G

A

I

I

T

A

S

S

S

C

G

G

I

V

P

P

R

R

R

E

E

E

I

L

F

F

L

V

T

T

K
|
K

I

L

W

W

H

N

D

S

Q

D

L

Q

H

G

A

Y

S

E

D

S

L

T

I

L

N

S

S

A

L

F

H

E

D

K

S

S

L

I

A

K

R

K

L

L

K

G

T

L

D

E

H

Y

V

V

D

D

L

L

A

Y

L

L

I

I

H
|
H

W

W

P

P

S

G

P

K

G

D

D

K

E

F

V

I

P

D

M

T

K

W

E

K

Y

A

L

F

G

E

A

K

L

L

R

Y

D

A

S

D

Q

K

R

K

E

-

G

-

L

-

A

V

E

R

H

A

I

I

G

G

I

V

S

S

N
|
N

F

F

T

H

C

E

A

H

Q

H

M

I

D

E

E

E

A

L

K

L

A

K

I

H

L

C

G

K

D

V

T

A

P

P

I

M

F

-

T

V

N

N

Q
|
Q

V

I

E

E

V

L

H

H

P

P

F

L

L

L

A

N

N

Q

R

K

K

A

V

L

V

C

A

E

H

Y

A

C

Q

K

K

S

L

K

G

N

I

I

T

A

V

V

T

T

G

A

Y
x
W

M
x
S

P
|
P

L
|
L

A

G

V
x
Q

G
|
G

K

H

V

L

M
x
V

E

E

D

D

E

A

T

R

L

L

Q

K

R

A

I

I

A

G

E

K

R

Y

N

G

L

K

T

T

P

A

A
|
A

Q

Q

V

V

A

M

I

L

A

R

W

W

V

E

A

I

S

Q

R

A

G

G

V

V

V

I

P

T

I
|
I

P

P

S
x
K

S
|
S

T
x
G

R

N

P

E

G

A

H
x
R

Q

I

K

K

A
x
E

N
|
N

L

G

E

N

A

I

L

F

E

D

V

F

E

E

L

L

S

T

E

A

E

E

E

D

I

I

R

Q

A

V

I

I

D

D

E

G

L

M

D

N

R

A

N

G

E

H

R

R

I

Y

A

G

N

-

P

P

D

D

active site: D52 (= D37), Y57 (= Y42), K82 (= K67), H115 (= H100)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G26 (= G12), M27 (≠ T13), W28 (≠ F14), D52 (= D37), Y57 (= Y42), H115 (= H100), N145 (= N133), Q166 (= Q155), W192 (≠ Y181), S193 (≠ M182), P194 (= P183), L195 (= L184), Q197 (≠ V186), G198 (= G187), V201 (≠ M190), A218 (= A207), I233 (= I222), K235 (≠ S224), S236 (= S225), G237 (≠ T226), R241 (≠ H230), E244 (≠ A233), N245 (= N234)

6kiyA Crystal structure of a thermostable aldo-keto reductase tm1743 in complex with inhibitor epalrestat (see paper)
36% identity, 92% coverage: 6:253/269 of query aligns to 14:274/275 of 6kiyA

query
sites
6kiyA

L

I

P

P

K

A

I

L

G

G

M

L

G
|
G

T
|
T

F
x
W

R

G

L

I

K

G

G

G

N

F

D

E

A

T

R

P

D

D

A

Y

-

S

-

R

-

D

-

E

-

M

-

V

-

E

-

L

V

L

K

K

S

T

A

A

L

I

S

K

L

M

G

G

Y

Y

R

T

H

H

I

I

D

D

T

T

A

A

Q

E

M

Y

Y
|
Y

G

G

-

G

-

H

N

T

E

E

A

E

E

L

V

I

G

G

D

K

G

A

I

I

T

K

S

D

S

-

G

-

I

F

P

R

R

R

R

E

E

D

I

L

F

F

L

I

T

V

T

S

K

K

I

V

W
|
W

H

P

D

T

Q

H

L

L

H

R

A

R

S

D

D

D

L

L

I

L

N

R

S

S

L

L

H

E

D

N

S

T

L

L

A

K

R

R

L

L

K

D

T

T

D

D

H

Y

V

V

D

D

L

L

A

Y

L

L

I

I

H
|
H

W

W

P

P

S

N

P

P

G

-

D

-

E

E

V

I

P

P

M

L

K

E

E

E

Y

T

L

L

G

S

A

A

L

M

R

A

D

E

S

G

Q

V

R

R

E

Q

G

G

L

L

A

I

E

R

H

Y

I

I

G

G

I

V

S

S

N
|
N

F

F

T

D

C

R

A

R

Q

L

M

L

D

E

E

E

A

A

K

I

A

S

I

K

L

-

G

S

D

Q

T

E

P

P

I

I

F

V

T

C

N

D

Q
|
Q

V

V

E

K

V

Y

H

N

P

-

F

-

L

I

A

E

N

D

R

R

K

D

-

P

-

E

-

R

-

D

-

G

V

L

A

E

H

F

A

C

Q

Q

K

K

L

N

G

G

I

V

T

T

V

L

T

V

G

A

Y
|
Y

M
x
S

P
|
P

L
|
L

A

R

V
x
R

G
x
T

K

L

V

L

M

S

E

E

-

K

-

T

D

K

E

R

T

T

L

L

Q

E

R

E

I

I

A

A

A

K

E

N

R

H

N

G

L

A

T

T

P

I

A
x
Y

Q

Q

V

I

A

M

I

L

A

A

W

W

V

L

A

L

S

A

R

K

-

P

G

N

V

V

P

A

I
|
I

P
|
P

S
x
K

S

A

T
x
G

R
|
R

P

V

G

E

H
|
H

Q

L

K

R

A
x
E

N
|
N

L

L

E

K

A

A

L

T

E

E

V

I

E

K

L

L

S

S

E

E

I

M

R

K

A

L

I

L

D

D

E

S

L

L

binding {5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetic acid: W22 (≠ F14), Y59 (= Y42), W87 (= W69), H118 (= H100), R204 (≠ V186)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G20 (= G12), T21 (= T13), W22 (≠ F14), Y59 (= Y42), H118 (= H100), N149 (= N133), Q170 (= Q155), Y199 (= Y181), S200 (≠ M182), P201 (= P183), L202 (= L184), R204 (≠ V186), T205 (≠ G187), Y227 (≠ A207), I243 (= I222), P244 (= P223), K245 (≠ S224), G247 (≠ T226), R248 (= R227), H251 (= H230), E254 (≠ A233), N255 (= N234)

6kikA Crystal structure of a thermostable aldo-keto reductase tm1743 in complex with inhibitor tolrestat (see paper)
36% identity, 92% coverage: 6:253/269 of query aligns to 14:274/275 of 6kikA

query
sites
6kikA

L

I

P

P

K

A

I

L

G

G

M

L

G

G

T

T

F
x
W

R

G

L

I

K

G

G

G

N

F

D
x
E

A

T

R

P

D

D

A

Y

-

S

-

R

-

D

-

E

-

M

-

V

-

E

-

L

V

L

K

K

S

T

A

A

L

I

S

K

L

M

G

G

Y

Y

R

T

H

H

I

I

D

D

T

T

A

A

Q

E

M
x
Y

Y
|
Y

G

G

-

G

-

H

N

T

E

E

A

E

E

L

V

I

G

G

D

K

G

A

I

I

T

K

S

D

S

-

G

-

I

F

P

R

R

R

R

E

E

D

I

L

F

F

L

I

T

V

T

S

K
|
K

I

V

W

W

H

P

D

T

Q

H

L

L

H

R

A

R

S

D

D

D

L

L

I

L

N

R

S

S

L

L

H

E

D

N

S

T

L

L

A

K

R

R

L

L

K

D

T

T

D

D

H

Y

V

V

D

D

L

L

A

Y

L

L

I

I

H
|
H

W

W

P

P

S

N

P

P

G

-

D

-

E

E

V

I

P

P

M

L

K

E

E

E

Y

T

L

L

G

S

A

A

L

M

R

A

D

E

S

G

Q

V

R

R

E

Q

G

G

L

L

A

I

E

R

H

Y

I

I

G

G

I

V

S

S

N

N

F

F

T

D

C

R

A

R

Q

L

M

L

D

E

E

E

A

A

K

I

A

S

I

K

L

-

G

S

D

Q

T

E

P

P

I

I

F

V

T

C

N

D

Q

Q

V

V

E

K

V

Y

H

N

P

-

F

-

L

I

A

E

N

D

R

R

K

D

-

P

-

E

-

R

-

D

-

G

V

L

A

E

H

F

A

C

Q

Q

K

K

L

N

G

G

I

V

T

T

V

L

T

V

G

A

Y

Y

M

S

P

P

L

L

A

R

V

R

G

T

K

L

V

L

M

S

E

E

-

K

-

T

D

K

E

R

T

T

L

L

Q

E

R

E

I

I

A

A

A

K

E

N

R

H

N

G

L

A

T

T

P

I

A

Y

Q

Q

V

I

A

M

I

L

A

A

W

W

V

L

A

L

S

A

R

K

-

P

G

N

V

V

P

A

I

I

P

P

S

K

S

A

T

G

R

R

P

V

G

E

H

H

Q

L

K

R

A

E

N

N

L

L

E

K

A

A

L

T

E

E

V

I

E

K

L

L

S

S

E

E

I

M

R

K

A

L

I

L

D

D

E

S

L

L

binding tolrestat: W22 (≠ F14), E28 (≠ D20), Y58 (≠ M41), Y59 (= Y42), K85 (= K67), H118 (= H100)

5danA Crystal structure of a novel aldo keto reductase tm1743 from thermotoga maritima in complex with NADP+
36% identity, 92% coverage: 6:253/269 of query aligns to 13:273/274 of 5danA

query
sites
5danA

L

I

P

P

K

A

I

L

G

G

M

L

G
|
G

T
|
T

F
x
W

R

G

L

I

K

G

G

G

N

F

D

E

A

T

R

P

D

D

A

Y

-

S

-

R

-

D

-

E

-

M

-

V

-

E

-

L

V

L

K

K

S

T

A

A

L

I

S

K

L

M

G

G

Y

Y

R

T

H

H

I

I

D
|
D

T

T

A

A

Q

E

M

Y

Y
|
Y

G

G

-

G

-

H

N

T

E

E

A

E

E

L

V

I

G

G

D

K

G

A

I

I

T

K

S

D

S

-

G

-

I

F

P

R

R

R

R

E

E

D

I

L

F

F

L

I

T

V

T

S

K
|
K

I

V

W

W

H

P

D

T

Q

H

L

L

H

R

A

R

S

D

D

D

L

L

I

L

N

R

S

S

L

L

H

E

D

N

S

T

L

L

A

K

R

R

L

L

K

D

T

T

D

D

H

Y

V

V

D

D

L

L

A

Y

L

L

I

I

H
|
H

W

W

P

P

S

N

P

P

G

-

D

-

E

E

V

I

P

P

M

L

K

E

E

E

Y

T

L

L

G

S

A

A

L

M

R

A

D

E

S

G

Q

V

R

R

E

Q

G

G

L

L

A

I

E

R

H

Y

I

I

G

G

I

V

S

S

N

N

F

F

T

D

C

R

A

R

Q

L

M

L

D

E

E

E

A

A

K

I

A

S

I

K

L

-

G

S

D

Q

T

E

P

P

I

I

F

V

T

C

N

D

Q
|
Q

V

V

E

K

V

Y

H

N

P

-

F

-

L

I

A

E

N

D

R

R

K

D

-

P

-

E

-

R

-

D

-

G

V

L

A

E

H

F

A

C

Q

Q

K

K

L

N

G

G

I

V

T

T

V

L

T

V

G

A

Y
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Y

M
x
S

P
|
P

L
|
L

A

R

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x
R

G

T

K

L

V

L

M

S

E

E

-

K

-

T

D

K

E

R

T

T

L

L

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E

R

E

I

I

A

A

A

K

E

N

R

H

N

G

L

A

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T

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A
x
Y

Q

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I

A

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I

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A

A

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W

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L

A

L

S

A

R

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-

P

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N

V

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P

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I
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I

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P

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x
K

S

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x
G

R
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R

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H

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x
E

N
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N

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A

A

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A

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L

active site: D53 (= D37), Y58 (= Y42), K84 (= K67), H117 (= H100)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G19 (= G12), T20 (= T13), W21 (≠ F14), D53 (= D37), Y58 (= Y42), H117 (= H100), Q169 (= Q155), Y198 (= Y181), S199 (≠ M182), P200 (= P183), L201 (= L184), R203 (≠ V186), Y226 (≠ A207), I242 (= I222), P243 (= P223), K244 (≠ S224), G246 (≠ T226), R247 (= R227), H250 (= H230), E253 (≠ A233), N254 (= N234)

3b3dA B.Subtilis ytbe (see paper)
35% identity, 96% coverage: 6:263/269 of query aligns to 17:276/280 of 3b3dA

query
sites
3b3dA

L

M

P

P

K

W

I

F

G

G

M

L

G

G

T

V

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F

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Q

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E

-

E

G

G

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S

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E

A

L

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N

A

A

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V

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K

S

T

A

A

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Y

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I

D
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D

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Y

G

G

N

N

E

E

A

A

E

G

V

V

G

G

D

E

G

G

I

I

-

R

-

E

-

G

-

I

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E

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A

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G

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I

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E

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K

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N

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A

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D

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L

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A

Y

S

E

D

E

L

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I

L

N

A

S

A

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F

H

E

D

T

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S

L

L

A

S

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K

L

L

K

G

T

L

D

D

H

Y

V

L

D

D

L

L

A

Y

L

L

I

I

H
|
H

W

W

P

P

S

V

P

E

G

G

D

-

E

-

V

-

P

K

M

Y

K

K

E

E

Y

A

L

W

G

R

A

A

L

L

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E

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Y

R

K

E

E

G

G

L

R

A

I

E

K

H

A

I

I

G

G

I

V

S

S

N

N

F

F

T

Q

C

I

A

H

Q

H

M

L

D

E

E

D

A

L

K

M

A

T

I

A

L

A

G

E

D

I

T

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P

P

I

M

F

I

T

-

N

N

Q

Q

V

V

E

E

V

F

H

H

P

P

F

R

L

L

A

T

N

Q

R

K

K

E

V

L

V

I

A

R

H

Y

A

C

Q

Q

K

N

L

Q

G

G

I

I

T

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V

M

T

E

G

A

Y

W

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x
S

P
|
P

L
|
L

A

M

V

Q

G

G

K

Q

V

L

M

L

E

D

D

H

E

P

T

V

L

L

Q

A

R

D

I

I

A

A

A

Q

E

T

R

Y

N

N

L

K

T

S

P

V

A

A

Q

Q

V

I

A

I

I

L

A

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W

W

V

D

A

L

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Q

R

H

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G

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P

S
x
K

S

S

T

T

R

K

P

E

G

H

H

R

Q

I

K

K

A

E

N

N

L

A

E

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A

V

L

F

E

D

V

F

E

E

L

L

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E

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M

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A

R

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E

A

L

L

D

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N

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D

active site: D49 (= D37), Y54 (= Y42), K83 (= K67), H116 (= H100)
binding calcium ion: S194 (≠ M182), P195 (= P183), L196 (= L184), P235 (= P223), K236 (≠ S224)

3wbwA Crystal structure of gox0644 in complex with NADPH
34% identity, 94% coverage: 5:257/269 of query aligns to 13:259/271 of 3wbwA

query
sites
3wbwA

A

T

L

M

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P

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I

G

G

M

L

G
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G

T

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W

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L

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G

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N

D

D

E

A

T

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A

D

E

A

V

V

V

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K

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E

A

A

L

V

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L

L

G

G

Y

Y

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I

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D

T

T

A

A

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Y
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Y

G

K

N

N

E

E

A

E

E

G

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V

G

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K

G

G

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I

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P

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R

-

E

E

I

I

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F

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K

I

L

W

W

H

N

D

D

Q

E

L

Q

H

G

A

Y

S

D

D

S

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I

L

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R

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A

L

Y

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E

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E

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S

L

A

A

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R

L

L

L

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H

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H

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W

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-

E

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Q

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E

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A

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G

L

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A

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I

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G

I

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N
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N

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A

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G

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P

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-

T

V

N

N

Q

Q

V

I

E

E

V

L

H

H

P

P

F

D

L

F

A

Q

N

Q

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A

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L

V

R

A

E

H

F

A

H

Q

E

K

K

L

H

G

N

I

I

T

R

V

T

T

E

G

S

Y
x
W

M
x
R

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P

L
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L

A

G

V

K

G

G

K

R

V

V

M
x
L

E

S

D

D

E

E

T

R

L

I

Q

G

R

K

I

I

A

A

A

E

E

K

R

H

N

S

L

R

T

T

P

P

A
|
A

Q

Q

V

V

A

V

I

I

A

R

W

W

V

H

A

L

S

Q

R

N

G

G

V

L

V

I

P

V

I

I

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P

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x
K

S
|
S

T
x
V

R

N

P

P

G

K

H
x
R

Q

L

K

A

A
x
E

N
|
N

L

L

E

D

A

V

L

F

E

G

V

F

E

V

L

L

S

D

E

A

E

D

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A

I

I

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E

E

Q

L

M

D

D

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R

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K

E

D

active site: D45 (= D37), Y50 (= Y42), K71 (= K67), H104 (= H100)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G20 (= G12), H104 (= H100), N136 (= N133), W183 (≠ Y181), R184 (≠ M182), P185 (= P183), L186 (= L184), L192 (≠ M190), A209 (= A207), K226 (≠ S224), S227 (= S225), V228 (≠ T226), R232 (≠ H230), E235 (≠ A233), N236 (= N234)

Query Sequence

>GFF854 FitnessBrowser__Marino:GFF854
MSFSALPKIGMGTFRLKGNDARDAVKSALSLGYRHIDTAQMYGNEAEVGDGITSSGIPRR
EIFLTTKIWHDQLHASDLINSLHDSLARLKTDHVDLALIHWPSPGDEVPMKEYLGALRDS
QREGLAEHIGISNFTCAQMDEAKAILGDTPIFTNQVEVHPFLANRKVVAHAQKLGITVTG
YMPLAVGKVMEDETLQRIAAERNLTPAQVAIAWVASRGVVPIPSSTRPGHQKANLEALEV
ELSEEEIRAIDELDRNERIANPDFAPSWD

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