SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing GFF2092 FitnessBrowser__WCS417:GFF2092 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)

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)
40% identity, 94% coverage: 7:261/272 of query aligns to 12:264/275 of A0QV10

query
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K262 (≠ H259) modified: Isoglutamyl lysine isopeptide (Lys-Gln) (interchain with Q-Cter in protein Pup)

4fziA Crystal structure of prostaglandin f synthase from trypanosoma cruzi (see paper)
36% identity, 96% coverage: 8:269/272 of query aligns to 12:274/277 of 4fziA

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active site: D44 (= D39), Y49 (= Y44), K74 (= K69), H107 (= H102)
binding glutamic acid: W20 (≠ F16), Y49 (= Y44), H107 (= H102), W184 (≠ Y183)

4gieA Crystal structure of prostaglandin f synthase from trypanosoma cruzi bound to NADP (see paper)
36% identity, 96% coverage: 8:269/272 of query aligns to 23:285/288 of 4gieA

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active site: D55 (= D39), Y60 (= Y44), K85 (= K69), H118 (= H102)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G29 (= G14), W31 (≠ F16), D55 (= D39), Y60 (= Y44), H118 (= H102), W119 (= W103), N148 (= N135), Q169 (= Q157), W195 (≠ Y183), S196 (≠ M184), P197 (≠ T185), L198 (= L186), S200 (≠ Y188), L207 (= L192), A224 (= A209), I239 (= I224), P240 (= P225), K241 (≠ S226), S242 (= S227), R247 (≠ N232), E250 (≠ S235), N251 (= N236)

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)
34% identity, 97% coverage: 8:271/272 of query aligns to 20:305/312 of P14065

query
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Q29 (≠ R17) mutation to K: Decreases catalytic activity.
Y56 (= Y44) mutation to L: Loss of catalytic activity.
K264 (≠ S226) mutation to R: Decreases catalytic activity.
N267 (≠ K229) mutation to Q: Decreases catalytic activity.
R270 (≠ N232) mutation R->H,Y,K: Decreases catalytic activity.

7s5fB Crystal structure of mannose-6-phosphate reductase from celery (apium graveolens) leaves with NADP+ and mannonic acid bound (see paper)
34% identity, 94% coverage: 8:264/272 of query aligns to 11:299/309 of 7s5fB

query
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K

Q

H

V

S

P

G

V

I

A

G

E

T

F

T

M

R

G

S

Q

I

L

L

-

D

-

E

-

G

-

V

-

L

-

E

-

V

-

D

-

T

-

I

-

S

L

L

E

E

A

A

K

T

-

W

-

H

-

E

-

M

-

E

-

K

-

L

-

V

H

E

L

M

G

G

L

L

T

V

R

R

Q

S

I

I

G

G

I

I

S

S

N
|
N

F

Y

T

D

V

V

D

Y

L

L

M

T

K

R

Q

D

A

-

I

I

A

L

A

S

V

Y

G

S

A

K

E

I

N

K

I

P

A

A

T

V

N

N

Q
|
Q

V

I

E

E

L

T

H

H

P

P

Y

Y

L

F

Q

Q

N

R

R

D

K

S

V

L

V

I

D

K

F

F

A

C

T

H

A

K

N

Y

G

G

I

I

Q

A

V

I

T

T

S

A

Y
x
H

M
x
T

T
x
P

L
|
L

A

G

-
x
G

-
x
A

-

L

-

A

-

N

-

T

-

E

-

R

Y

F

G

G

E

S

V

V

-

S

-

C

L

L

K

D

D

D

P

P

V

V

I

L

Q

K

I

L

A

S

E

D

R

K

H

H

Q

N

A

K

T

S

P

P

A
|
A

Q

Q

V

I

T

V

L

L

A

R

W

W

A

G

M

V

Q

Q

L

R

G

N

Y

T

A

I

V

V

I
|
I

P

P

S
x
K

S
|
S

T
x
S

K

K

R

T

A

K

N
x
R

L

L

E

E

S
x
E

N
|
N

L

L

K

N

A

I

L

F

Q

D

L

F

T

E

L

L

S

S

A

K

A

E

D

D

M

M

A

E

Q

L

I

I

A

K

E

T

L

M

E

E

R

R

G

N

H

Q

R

R

L

S

T

N

S

T

P

P

binding d-mannonic acid: W19 (≠ F16), D46 (≠ I43), Y47 (= Y44), W78 (= W71), H107 (= H102)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G17 (= G14), V18 (≠ T15), W19 (≠ F16), D42 (= D39), Y47 (= Y44), N161 (= N135), Q182 (= Q157), H208 (≠ Y183), T209 (≠ M184), P210 (≠ T185), L211 (= L186), G213 (vs. gap), A214 (vs. gap), A244 (= A209), I259 (= I224), K261 (≠ S226), S262 (= S227), S263 (≠ T228), R267 (≠ N232), E270 (≠ S235), N271 (= N236)

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)
37% identity, 96% coverage: 2:261/272 of query aligns to 10:273/283 of A0QV09

query
sites
A0QV09

S

A

I

I

P

P

T

T

-

V

-

T

-

L

-

N

-

D

Q

N

N

T

V

L

P

P

A

V

F

V

G

G

L

I

G

G

T

V

F

G

R

E

L

L

Q

S

G

D

Q

S

V

E

V

A

I

E

D

R

S

S

V

V

S

S

T

A

G

A

L

L

E

E

L

A

G

G

Y

Y

R

R

V

L

I

I

D

D

T

T

A

A

Q

A

I

A

Y

Y

E

G

N

N

E

E

A

A

D

A

V

V

G

G

Q

R

A

A

I

I

A

A

N

A

S

S

G

G

V

I

P

P

R

R

D

D

E

E

L

I

F

Y

I

V

T

T

S

T

K

K

I

L

W

A

I

T

A

P

N

D

F

Q

A

G

E

F

G

T

Q

S

L

S

I

Q

P

A

S

A

L

A

R

R

E

A

S

S

L

L

S

E

K

R

L

L

E

G

T

L

D

D

Y

Y

L

V

D

D

L

L

T

Y

L

L

I

I

H

H

W

W

P

P

S

G

P

G

E

D

N

T

Q

S

V

K

P

Y

V

V

A

D

E

S

F

W

M

-

G

G

Q

G

L

L

L

M

E

K

A

V

K

K

H

E

L

D

G

G

L

I

T

A

R

R

Q

S

I

I

G

G

I

V

S

C

N

N

F

F

T

G

V

A

D

E

L

D

M

L

K

-

Q

E

A

T

I

I

A

V

A

S

V

L

G

T

A

Y

E

F

N

T

I

P

A

A

T

V

N

N

Q

Q

V

I

E

E

L

L

H

H

P

P

Y

L

L

L

Q

N

N

Q

R

A

K

A

V

L

V

R

D

E

F

V

A

N

T

A

A

G

N

Y

G

N

I

I

Q

V

V

T

T

E

S

A

Y

Y

M
x
G

T

P

L
|
L

A

G

Y
x
V

G

G

E

R

V

L

L

L

K

D

D

H

P

P

V

A

I

V

Q

T

Q

A

I

I

A

A

E

E

R

A

H

H

Q

G

A

R

T

T

P

A

A

A

Q

Q

V

V

T

L

L

L

A

R

W

W

A

S

M

I

Q

Q

L

L

G

G

Y

N

A

V

V

V

I
|
I

P

S

S
x
R

S
|
S

T
x
A

K

N

R

P

A

E

N
x
R

L

I

E

A

S
|
S

N
|
N

L

L

K

D

A

V

L

F

Q

G

L

F

T

E

L

L

S

T

A

A

A

D

D

E

M

M

A

E

Q

T

I

L

A

N

E

G

L

L

E

D

R

D

G

G

H

T

R

R

L

F

G196 (≠ M184) binding
L198 (= L186) binding
V200 (≠ Y188) binding
I236 (= I224) binding
R238 (≠ S226) binding
S239 (= S227) binding
A240 (≠ T228) binding
R244 (≠ N232) binding
S247 (= S235) binding
N248 (= N236) binding

Sites not aligning to the query:

274 binding

2wzmA Crystal structure of a mycobacterium aldo-keto reductase in its apo and liganded form (see paper)
37% identity, 96% coverage: 2:261/272 of query aligns to 1:264/274 of 2wzmA

query
sites
2wzmA

S

A

I

I

P

P

T

T

-

V

-

T

-

L

-

N

-

D

Q

N

N

T

V

L

P

P

A

V

F

V

G

G

L

I

G

G

T

V

F

G

R

E

L

L

Q

S

G

D

Q

S

V

E

V

A

I

E

D

R

S

S

V

V

S

S

T

A

G

A

L

L

E

E

L

A

G

G

Y

Y

R

R

V

L

I

I

D
|
D

T

T

A

A

Q

A

I

A

Y
|
Y

E

G

N

N

E

E

A

A

D

A

V

V

G

G

Q

R

A

A

I

I

A

A

N

A

S

S

G

G

V

I

P

P

R

R

D

D

E

E

L

I

F

Y

I

V

T

T

S

T

K
|
K

I

L

W

A

I

T

A

P

N

D

F

Q

A

G

E

F

G

T

Q

S

L

S

I

Q

P

A

S

A

L

A

R

R

E

A

S

S

L

L

S

E

K

R

L

L

E

G

T

L

D

D

Y

Y

L

V

D

D

L

L

T

Y

L

L

I

I

H
|
H

W

W

P

P

S

G

P

G

E

D

N

T

Q

S

V

K

P

Y

V

V

A

D

E

S

F

W

M

-

G

G

Q

G

L

L

L

M

E

K

A

V

K

K

H

E

L

D

G

G

L

I

T

A

R

R

Q

S

I

I

G

G

I

V

S

C

N

N

F

F

T

G

V

A

D

E

L

D

M

L

K

-

Q

E

A

T

I

I

A

V

A

S

V

L

G

T

A

Y

E

F

N

T

I

P

A

A

T

V

N

N

Q

Q

V

I

E

E

L

L

H

H

P

P

Y

L

L

L

Q

N

N

Q

R

A

K

A

V

L

V

R

D

E

F

V

A

N

T

A

A

G

N

Y

G

N

I

I

Q

V

V

T

T

E

S

A

Y
|
Y

M
x
G

T
x
P

L
|
L

A
x
G

Y
x
V

G
|
G

E

R

V

L

L
|
L

K

D

D

H

P

P

V

A

I

V

Q

T

Q

A

I

I

A

A

E

E

R

A

H

H

Q

G

A

R

T

T

P

A

A
|
A

Q

Q

V

V

T

L

L

L

A

R

W

W

A

S

M

I

Q

Q

L

L

G

G

Y

N

A

V

V

V

I
|
I

P

S

S
x
R

S
|
S

T

A

K

N

R

P

A

E

N
x
R

L

I

E

A

S

S

N
|
N

L

L

K

D

A

V

L

F

Q

G

L

F

T

E

L

L

S

T

A

A

A

D

D

E

M

M

A

E

Q

T

I

L

A

N

E

G

L

L

E

D

R

D

G

G

H

T

R

R

L

F

active site: D44 (= D39), Y49 (= Y44), K74 (= K69), H107 (= H102)
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 (= Y183), G187 (≠ M184), P188 (≠ T185), L189 (= L186), G190 (≠ A187), V191 (≠ Y188), G192 (= G189), L195 (= L192), A212 (= A209), I227 (= I224), R229 (≠ S226), S230 (= S227), R235 (≠ N232), N239 (= N236)

Sites not aligning to the query:

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: 265

P06632 2,5-diketo-D-gluconic acid reductase A; 2,5-DKG reductase A; 2,5-DKGR A; 25DKGR-A; AKR5C; EC 1.1.1.346 from Corynebacterium sp. (strain ATCC 31090) (see 3 papers)
38% identity, 95% coverage: 1:258/272 of query aligns to 1:264/278 of P06632

query
sites
P06632

M
|
M

S

T

I

V

P

P

T

S

-

I

-

V

-

L

-

N

-

D

-

G

Q

N

N

S

V

I

P

P

A

Q

F

L

G

G

L

Y

G

G

T

V

F

F

R

K

L

V

Q

P

G

P

Q

A

V

D

V

T

I

Q

D

R

S

A

V

V

S

E

T

E

G

A

L

L

E

E

L

V

G

G

Y

Y

R

R

V

H

I

I

D

D

T

T

A

A

Q

A

I

I

Y
|
Y

E

G

N

N

E

E

A

E

D

G

V

V

G

G

Q

A

A

A

I

I

A

A

N

A

S

S

G

G

V

I

P

A

R

R

D

D

E

D

L

L

F

F

I

I

T

T

S

T

K

K

I

L

W

W

I

N

A

D

N

R

F

H

A

D

E

G

G

D

Q

E

L

P

I

A

P

A

S

A

L

I

R

A

E

E

S

S

L

L

S

A

K

K

L

L

E

A

T

L

D

D

Y

Q

L

V

D

D

L

L

T

Y

L

L

I

V

H
|
H

W

W

P

P

S

T

P

P

-

A

E

D

N

N

Q

Y

V

V

P

H

V

A

A

W

E

E

F

-

M

-

G

-

Q

K

L

M

L

I

E

E

A

L

K

R

H

A

L

A

G

G

L

L

T

T

R

R

Q

S

I

I

G

G

I

V

S

S

N

N

F

H

T

L

V

V

D

P

L

H

M

L

K

E

Q

R

A

I

I

V

A

A

V

T

G

G

A

V

E

V

N

P

I

-

A

A

T

V

N

N

Q

Q

V

I

E

E

L

L

H

H

P

P

Y

A

L

Y

Q

Q

N

Q

R

R

K

E

V

I

V

T

D

D

F

W

A

A

T

A

A

A

N

H

G

D

I

V

Q

K

V

I

T

E

S

S

Y

W

M
x
G

T
x
P

L
|
L

A
x
G

Y
x
Q

G
|
G

-
x
K

-
x
Y

E
x
D

V
x
L

L
x
F

K
x
G

D
x
A

P
x
E

V
x
P

I
x
V

Q
x
T

Q
x
A

I
x
A

A
|
A

E
x
A

R
x
A

H
|
H

Q
x
G

A
x
K

T
|
T

P
|
P

A
|
A

Q
|
Q

V
x
A

T
x
V

L
|
L

A
x
R

W
|
W

A
x
H

M
x
L

Q
|
Q

L
x
K

G
|
G

Y
x
F

A
x
V

V
|
V

I
x
F

P
|
P

S
x
K

S
|
S

T
x
V

K
x
R

R
|
R

A
x
E

N
x
R

L
|
L

E
|
E

S
x
E

N
|
N

L

L

K

D

A

V

L

F

Q

D

L

F

T

D

L

L

S

T

A

D

A

T

D

E

M

I

A

A

Q

A

I

I

A

D

E

A

L

M

E

D

R

P

G

G

M1 (= M1) modified: Initiator methionine, Removed
Y50 (= Y44) active site, Proton donor
H108 (= H102) binding
188:242 (vs. 184:236, 35% identical) binding

1a80A Native 2,5-diketo-d-gluconic acid reductase a from corynbacterium sp. Complexed with NADPH (see paper)
39% identity, 93% coverage: 6:258/272 of query aligns to 11:263/277 of 1a80A

query
sites
1a80A

Q

N

N

S

V

I

P

P

A

Q

F

L

G

G

L

Y

G
|
G

T

V

F
|
F

R

K

L

V

Q

P

G

P

Q

A

V

D

V

T

I

Q

D

R

S

A

V

V

S

E

T

E

G

A

L

L

E

E

L

V

G

G

Y

Y

R

R

V

H

I

I

D
|
D

T

T

A

A

Q

A

I

I

Y
|
Y

E

G

N

N

E

E

A

E

D

G

V

V

G

G

Q

A

A

A

I

I

A

A

N

A

S

S

G

G

V

I

P

A

R

R

D

D

E

D

L

L

F

F

I

I

T

T

S

T

K
|
K

I

L

W

W

I

N

A

D

N

R

F

H

A

D

E

G

G

D

Q

E

L

P

I

A

P

A

S

A

L

I

R

A

E

E

S

S

L

L

S

A

K

K

L

L

E

A

T

L

D

D

Y

Q

L

V

D

D

L

L

T

Y

L

L

I

V

H
|
H

W

W

P

P

S

T

P

P

-

A

E

D

N

N

Q

Y

V

V

P

H

V

A

A

W

E

E

F

-

M

-

G

-

Q

K

L

M

L

I

E

E

A

L

K

R

H

A

L

A

G

G

L

L

T

T

R

R

Q

S

I

I

G

G

I

V

S
|
S

N

N

F

H

T

L

V

V

D

P

L

H

M

L

K

E

Q

R

A

I

I

V

A

A

V

T

G

G

A

V

E

V

N

P

I

-

A

A

T

V

N

N

Q
|
Q

V

I

E

E

L

L

H

H

P

P

Y

A

L

Y

Q

Q

N

Q

R

R

K

E

V

I

V

T

D

D

F

W

A

A

T

A

A

A

N

H

G

D

I

V

Q

K

V

I

T

E

S

S

Y
x
W

M
x
G

T
x
P

L
|
L

A

G

Y
x
Q

G

G

-

K

-

Y

E

D

V

L

L

F

K

G

D

A

P

E

V

P

I

V

Q

T

Q

A

I

A

A

A

E

A

R

A

H

H

Q

G

A

K

T

T

P

P

A
|
A

Q

Q

V

A

T

V

L

L

A

R

W

W

A

H

M

L

Q

Q

L

K

G

G

Y

F

A

V

V

V

I
x
F

P

P

S
x
K

S
|
S

T
x
V

K
x
R

R

R

A

E

N
x
R

L

L

E

E

S
x
E

N
|
N

L

L

K

D

A

V

L

F

Q

D

L

F

T

D

L

L

S

T

A

D

A

T

D

E

M

I

A

A

Q

A

I

I

A

D

E

A

L

M

E

D

R

P

G

G

active site: D44 (= D39), Y49 (= Y44), K74 (= K69), H107 (= H102)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G19 (= G14), F21 (= F16), D44 (= D39), Y49 (= Y44), H107 (= H102), S138 (= S134), Q160 (= Q157), W186 (≠ Y183), G187 (≠ M184), P188 (≠ T185), L189 (= L186), Q191 (≠ Y188), A214 (= A209), F229 (≠ I224), K231 (≠ S226), S232 (= S227), V233 (≠ T228), R234 (≠ K229), R237 (≠ N232), E240 (≠ S235), N241 (= N236)

1m9hA Corynebacterium 2,5-dkgr a and phe 22 replaced with tyr (f22y), lys 232 replaced with gly (k232g), arg 238 replaced with his (r238h)and ala 272 replaced with gly (a272g)in presence of nadh cofactor (see paper)
38% identity, 93% coverage: 6:258/272 of query aligns to 11:263/277 of 1m9hA

query
sites
1m9hA

Q

N

N

S

V

I

P

P

A

Q

F

L

G

G

L

Y

G
|
G

T

V

F
x
Y

R

K

L

V

Q

P

G

P

Q

A

V

D

V

T

I

Q

D

R

S

A

V

V

S

E

T

E

G

A

L

L

E

E

L

V

G

G

Y

Y

R

R

V

H

I

I

D
|
D

T

T

A

A

Q

A

I

I

Y
|
Y

E

G

N

N

E

E

A

E

D

G

V

V

G

G

Q

A

A

A

I

I

A

A

N

A

S

S

G

G

V

I

P

A

R

R

D

D

E

D

L

L

F

F

I

I

T

T

S

T

K
|
K

I

L

W

W

I

N

A

D

N

R

F

H

A

D

E

G

G

D

Q

E

L

P

I

A

P

A

S

A

L

I

R

A

E

E

S

S

L

L

S

A

K

K

L

L

E

A

T

L

D

D

Y

Q

L

V

D

D

L

L

T

Y

L

L

I

V

H
|
H

W

W

P

P

S

T

P

P

-

A

E

D

N

N

Q

Y

V

V

P

H

V

A

A

W

E

E

F

-

M

-

G

-

Q

K

L

M

L

I

E

E

A

L

K

R

H

A

L

A

G

G

L

L

T

T

R

R

Q

S

I

I

G

G

I

V

S

S

N

N

F

H

T

L

V

V

D

P

L

H

M

L

K

E

Q

R

A

I

I

V

A

A

V

T

G

G

A

V

E

V

N

P

I

-

A

A

T

V

N

N

Q
|
Q

V

I

E

E

L

L

H

H

P

P

Y

A

L

Y

Q

Q

N

Q

R

R

K

E

V

I

V

T

D

D

F

W

A

A

T

A

A

A

N

H

G

D

I

V

Q

K

V

I

T

E

S

S

Y
x
W

M
x
G

T
x
P

L
|
L

A

G

Y
x
Q

G

G

-

K

-

Y

E

D

V

L

L

F

K

G

D

A

P

E

V

P

I

V

Q

T

Q

A

I

A

A

A

E

A

R

A

H

H

Q

G

A

K

T

T

P

P

A
|
A

Q

Q

V

A

T

V

L

L

A

R

W

W

A

H

M

L

Q

Q

L

K

G

G

Y

F

A

V

V

V

I
x
F

P
|
P

S
x
G

S

S

T

V

K

R

R

R

A

E

N
x
H

L

L

E

E

S

E

N
|
N

L

L

K

D

A

V

L

F

Q

D

L

F

T

D

L

L

S

T

A

D

A

T

D

E

M

I

A

A

Q

A

I

I

A

D

E

A

L

M

E

D

R

P

G

G

active site: D44 (= D39), Y49 (= Y44), K74 (= K69), H107 (= H102)
binding nicotinamide-adenine-dinucleotide: G19 (= G14), Y21 (≠ F16), Y49 (= Y44), H107 (= H102), Q160 (= Q157), W186 (≠ Y183), G187 (≠ M184), P188 (≠ T185), L189 (= L186), Q191 (≠ Y188), A214 (= A209), F229 (≠ I224), P230 (= P225), G231 (≠ S226), H237 (≠ N232), N241 (= N236)

Q0PGJ6 NADPH-dependent aldo-keto reductase, chloroplastic; AtChlAKR; Aldo-keto reductase family 4 member C9; EC 1.1.1.- from Arabidopsis thaliana (Mouse-ear cress) (see paper)
33% identity, 97% coverage: 9:272/272 of query aligns to 17:312/315 of Q0PGJ6

query
sites
Q0PGJ6

P

P

A

S

F

V

G

G

L

L

G

G

T
|
T

F
x
W

R

Q

L

A

Q

S

G

P

Q

G

V

L

V

V

I

G

D

D

S

A

V

V

S

A

T

A

G

A

L

V

E

K

L

I

G

G

Y

Y

R

R

V

H

I

I

D
|
D

T

C

A

A

Q

Q

I

I

Y

Y

E

G

N

N

E

E

A

K

D

E

V

I

G

G

Q

A

A

V

I

L

A

K

-

K

-

L

-

F

-

E

N

D

S

R

G

V

V

V

P

K

R

R

D

E

E

D

L

L

F

F

I

I

T

T

S

S

K

K

I

L

W

W

I

C

A

T

N

D

F

H

A

D

E

P

G

Q

Q

D

L

V

I

P

P

E

S

A

L

L

R

N

E

R

S

T

L

L

S

K

K

D

L

L

E

Q

T

L

D

E

Y

Y

L

V

D

D

L

L

T

Y

L

L

I

I

H

H

W

W

P

P

S

A

-

R

-

I

-

K

-

G

-

S

-

V

-

G

-

I

-

K

P

P

E

E

N

N

Q

L

V

L

P

P

V

V

A

D

-

I

-

P

-

S

-

T

-

W

E

K

F

A

M

M

G

E

Q

A

L

L

L

Y

E

D

A

S

K

-

H

-

L

-

G

G

L

K

T

A

R

R

Q

A

I

I

G

G

I

V

S
|
S

N
|
N

F

F

T

S

V

T

-

K

-

L

-

A

D

D

L

L

M

L

K

E

Q

L

A

A

I

R

A

V

A

P

V

P

G

-

A

-

E

-

N

-

I

-

A

A

T

V

N

N

Q
|
Q

V

V

E

E

L

C

H

H

P

P

Y

S

L

W

Q

R

N

Q

R

T

K

K

V

L

V

Q

D

E

F

F

A

C

T

K

A

S

N

K

G

G

I

V

Q

H

V

L

T

S

S

A

Y

Y

M
x
S

T
x
P

L
|
L

A
x
G

-
x
S

-
x
P

-
x
G

-

T

-

W

-

L

Y

K

G

S

E

D

V

V

L

L

K

K

D

N

P

P

V

I

I

L

Q

N

Q

M

I

V

A

A

E

E

R

K

H

L

Q

G

A

K

T

S

P

P

A

A

Q

Q

V

V

T

A

L

L

A

R

W

W

A

G

M

L

Q

Q

L

M

G

G

Y

H

A

S

V

V

I

L

P

P

S
x
K

S
|
S

T
|
T

K

N

R

E

A

G

N
x
R

L
x
I

E
x
K

S
x
E

N
|
N

L

F

K

N

A

V

L

F

Q

D

L

W

T

S

L

I

S

P

A

D

A

Y

D

M

M

F

A

A

Q

K

I

F

A

A

E

E

L

I

E

E

R

Q

G

A

-

R

-

L

-

V

-

T

-

G

-

S

-

F

-

L

-

V

H

H

R

E

L

T

T

L

S

S

P

P

-

Y

K

K

G

S

I

I

A

E

P

E

K

L

W

W

D

D

TW 23:24 (≠ TF 15:16) binding
D47 (= D39) binding
SN 158:159 (= SN 134:135) binding
Q180 (= Q157) binding
207:213 (vs. 184:187, 14% identical) binding
KST 256:258 (≠ SST 226:228) binding
RIKEN 262:266 (≠ NLESN 232:236) binding

3h7uA Crystal structure of the plant stress-response enzyme akr4c9 (see paper)
33% identity, 97% coverage: 9:272/272 of query aligns to 14:309/312 of 3h7uA

query
sites
3h7uA

P

P

A

S

F

V

G

G

L

L

G
|
G

T
|
T

F
x
W

R

Q

L

A

Q
x
S

G

P

Q

G

V

L

V

V

I

G

D

D

S

A

V

V

S

A

T

A

G

A

L

V

E

K

L

I

G

G

Y

Y

R

R

V

H

I

I

D
|
D

T

C

A

A

Q

Q

I

I

Y
|
Y

E

G

N

N

E

E

A

K

D

E

V

I

G

G

Q

A

A

V

I

L

A

K

-

K

-

L

-

F

-

E

N

D

S

R

G

V

V

V

P

K

R

R

D

E

E

D

L

L

F

F

I

I

T

T

S

S

K
|
K

I

L

W

W

I

C

A

T

N

D

F

H

A

D

E

P

G

Q

Q

D

L

V

I

P

P

E

S

A

L

L

R

N

E

R

S

T

L

L

S

K

K

D

L

L

E

Q

T

L

D

E

Y

Y

L

V

D

D

L

L

T

Y

L

L

I

I

H
|
H

W
|
W

P

P

S

A

-

R

-

I

-

K

-

G

-

S

-

V

-

G

-

I

-

K

P

P

E

E

N

N

Q

L

V

L

P

P

V

V

A

D

-

I

-

P

-

S

-

T

-

W

E

K

F

A

M

M

G

E

Q

A

L

L

L

Y

E

D

A

S

K

-

H

-

L

-

G

G

L

K

T

A

R

R

Q

A

I

I

G

G

I

V

S

S

N
|
N

F

F

T

S

V

T

-

K

-

L

-

A

D

D

L

L

M

L

K

E

Q

L

A

A

I

R

A

V

A

P

V

P

G

-

A

-

E

-

N

-

I

-

A

A

T

V

N

N

Q
|
Q

V

V

E

E

L

C

H

H

P

P

Y

S

L

W

Q

R

N

Q

R

T

K

K

V

L

V

Q

D

E

F

F

A

C

T

K

A

S

N

K

G

G

I

V

Q

H

V

L

T

S

S

A

Y
|
Y

M
x
S

T
x
P

L
|
L

A

G

-
x
S

-
x
P

-
x
G

-

T

-

W

-

L

Y

K

G

S

E

D

V

V

L

L

K

K

D

N

P

P

V

I

I

L

Q

N

Q

M

I

V

A

A

E

E

R

K

H

L

Q

G

A

K

T

S

P

P

A
|
A

Q

Q

V

V

T

A

L

L

A

R

W

W

A

G

M

L

Q

Q

L

M

G

G

Y

H

A

S

V

V

I
x
L

P
|
P

S
x
K

S
|
S

T

T

K

N

R

E

A

G

N
x
R

L

I

E

K

S
x
E

N
|
N

L

F

K

N

A

V

L

F

Q

D

L

W

T

S

L

I

S

P

A

D

A

Y

D

M

M

F

A

A

Q

K

I

F

A

A

E

E

L

I

E

E

R

Q

G

A

-

R

-

L

-

V

-

T

-

G

-

S

-

F

-

L

-

V

H

H

R

E

L

T

T

L

S

S

P

P

-

Y

K

K

G

S

I

I

A

E

P

E

K

L

W

W

D

D

active site: S24 (≠ Q19), D44 (= D39), Y49 (= Y44), K78 (= K69), H111 (= H102)
binding acetate ion: W21 (≠ F16), Y49 (= Y44), H111 (= H102)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G19 (= G14), T20 (= T15), W21 (≠ F16), D44 (= D39), Y49 (= Y44), H111 (= H102), W112 (= W103), N156 (= N135), Q177 (= Q157), Y203 (= Y183), S204 (≠ M184), P205 (≠ T185), L206 (= L186), S208 (vs. gap), P209 (vs. gap), G210 (vs. gap), A236 (= A209), L251 (≠ I224), P252 (= P225), K253 (≠ S226), S254 (= S227), R259 (≠ N232), E262 (≠ S235), N263 (= N236)

3d3fA Crystal structure of yvgn and cofactor NADPH from bacillus subtilis (see paper)
38% identity, 93% coverage: 8:261/272 of query aligns to 16:266/275 of 3d3fA

query
sites
3d3fA

V

M

P

P

A

W

F

F

G

G

L

L

G
|
G

T

V

F
|
F

R

K

L

V

Q

E

-

N

G

G

Q

N

V

E

V

A

I

T

D

E

S

S

V

V

S

K

T

A

G

A

L

I

E

K

L

N

G

G

Y

Y

R

R

V

S

I

I

D
|
D

T

T

A

A

Q

A

I

I

Y
|
Y

E

K

N

N

E

E

A

E

D

G

V

V

G

G

Q

I

A

G

I

I

A

K

N

E

S

S

G

G

V

V

P

A

R

R

D

E

E

E

L

L

F

F

I

I

T

T

S

S

K
|
K

I

V

W

W

I

N

A

E

N

D

F

Q

A

G

E

Y

G

E

Q

T

L

T

I

L

P

A

S

A

L

F

R

E

E

K

S

S

L

L

S

E

K

R

L

L

E

Q

T

L

D

D

Y

Y

L

L

D

D

L

L

T

Y

L

L

I

I

H
|
H

W

W

P

P

S

G

P

K

E

D

N

K

Q

Y

V

K

P

D

V

T

A

W

E

R

F

A

M

L

G

E

Q

K

L

L

L

Y

E

K

A

D

K

-

H

-

L

-

G

G

L

K

T

I

R

R

Q

A

I

I

G

G

I

V

S
|
S

N
|
N

F

F

T

Q

V

V

D

H

L

H

M

L

K

E

Q

E

A

L

I

L

A

K

A

D

V

A

G

E

A

I

E

K

N

P

I

M

A

-

T

V

N

N

Q
|
Q

V

V

E

E

L

F

H

H

P

P

Y

R

L

L

Q

T

N

Q

R

K

K

E

V

L

V

R

D

D

F

Y

A

C

T

K

A

G

N

Q

G

G

I

I

Q

Q

V

L

T

E

S

A

Y
x
W

M
x
S

T
x
P

L
|
L

A

M

Y
x
Q

G

G

E

Q

V

L

L
|
L

K

D

D

N

P

E

V

V

I

L

Q

T

Q

Q

I

I

A

A

E

E

R

K

H

H

Q

N

A

K

T

S

P

V

A

A

Q

Q

V

V

T

I

L

L

A

R

W

W

A

D

M

L

Q

Q

L

H

G

G

Y

V

A

V

V

T

I
|
I

P

P

S
x
K

S
|
S

T

I

K
|
K

R

E

A

H

N
x
R

L

I

E

I

S
x
E

N
|
N

L

A

K

D

A

I

L

F

Q

D

L

F

T

E

L

L

S

S

A

Q

A

E

D

D

M

M

A

D

Q

K

I

I

A

D

E

A

L

L

E

N

R

K

G

D

H

E

R

R

L

V

active site: D48 (= D39), Y53 (= Y44), K78 (= K69), H111 (= H102)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G22 (= G14), F24 (= F16), D48 (= D39), Y53 (= Y44), H111 (= H102), S140 (= S134), N141 (= N135), Q162 (= Q157), W188 (≠ Y183), S189 (≠ M184), P190 (≠ T185), L191 (= L186), Q193 (≠ Y188), L197 (= L192), I229 (= I224), K231 (≠ S226), S232 (= S227), K234 (= K229), R237 (≠ N232), E240 (≠ S235), N241 (= N236)

Q9GV41 9,11-endoperoxide prostaglandin H2 reductase; Prostaglandin F2-alpha synthase; EC 1.1.1.- from Trypanosoma brucei brucei
33% identity, 93% coverage: 8:260/272 of query aligns to 15:264/276 of Q9GV41

query
sites
Q9GV41

V

M

P

P

A

V

F

L

G

G

L

F

G

G

T
x
M

F
x
W

R

K

L

L

Q

Q

-

D

G

G

Q

N

V

E

V

A

I

E

D

T

S

A

V

T

S

M

T

W

G

A

L

I

E

K

L

S

G

G

Y

Y

R

R

V

H

I

I

D
|
D

T

T

A

A

Q

A

I

I

Y

Y

E

K

N

N

E

E

A

E

D

S

V

A

G

G

Q

R

A

A

I

I

A

A

N

S

S

C

G

G

V

V

P

P

R

R

D

E

E

E

L

L

F

F

I

V

T

T

S

T

K

K

I

L

W

W

I

N

A

S

N

D

F

Q

A

G

E

Y

G

E

Q

S

L

T

I

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P

S

S

A

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E

E

K

S

S

L

I

S

K

K

K

L

L

E

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Y

Y

L

V

D

D

L

L

T

Y

L

L

I

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H

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W

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P

S

G

P

K

E

D

N

K

Q

F

V

I

P

D

V

T

A

W

E

K

F

A

M

F

G

E

Q

K

L

L

L

Y

E

A

A

D

K

K

H

K

L

V

G

-

L

-

T

-

R

R

Q

A

I

I

G

G

I

V

S
|
S

N
|
N

F

F

T

H

V

E

D

H

L

H

M

I

K

E

Q

E

A

L

I

L

A

K

A

H

V

C

G

K

A

V

E

A

N

P

I

M

A

-

T

V

N

N

Q
|
Q

V

I

E

E

L

L

H

H

P

P

Y

L

L

L

Q

N

N

Q

R

K

K

A

V

L

V

C

D

E

F

Y

A

C

T

K

A

S

N

K

G

N

I

I

Q

A

V

V

T

T

S

A

Y
x
W

M
x
S

T
x
P

L
|
L

A
x
G

Y
x
Q

G

G

E

H

V

L

L

V

K

E

D

D

P

A

V

R

I

L

Q

K

Q

A

I

I

A

G

E

G

R

K

H

Y

Q

G

A

K

T

T

P

A

A

A

Q

Q

V

V

T

M

L

L

A

R

W

W

A

E

M

I

Q

Q

L

A

G

G

Y

V

A

I

V

T

I

I

P

P

S
x
K

S
|
S

T
x
G

K

N

R

E

A

A

N
x
R

L
x
I

E
x
K

S
x
E

N
|
N

L

G

K

N

A

I

L

F

Q

D

L

F

T

E

L

L

S

T

A

A

A

E

D

D

M

I

A

Q

Q

V

I

I

A

D

E

G

L

M

E

N

R

A

G

G

H

H

R

R

MW 22:23 (≠ TF 15:16) binding
D47 (= D39) binding
SN 139:140 (= SN 134:135) binding
Q161 (= Q157) binding
WSPLGQ 187:192 (≠ YMTLAY 183:188) binding
KSG 230:232 (≠ SST 226:228) binding
RIKEN 236:240 (≠ NLESN 232:236) binding

1vbjA The crystal structure of prostaglandin f synthase from trypanosoma brucei
33% identity, 93% coverage: 8:260/272 of query aligns to 20:269/281 of 1vbjA

query
sites
1vbjA

V

M

P

P

A

V

F

L

G

G

L

F

G
|
G

T
x
M

F
x
W

R

K

L

L

Q

Q

-

D

G

G

Q

N

V

E

V

A

I

E

D

T

S

A

V

T

S

M

T

W

G

A

L

I

E

K

L

S

G

G

Y

Y

R

R

V

H

I

I

D
|
D

T

T

A

A

Q

A

I

I

Y
|
Y

E

K

N

N

E

E

A

E

D

S

V

A

G

G

Q

R

A

A

I

I

A

A

N

S

S

C

G

G

V

V

P

P

R

R

D

E

E

E

L

L

F

F

I

V

T

T

S

T

K
|
K

I

L

W

W

I

N

A

S

N

D

F

Q

A

G

E

Y

G

E

Q

S

L

T

I

L

P

S

S

A

L

F

R

E

E

K

S

S

L

I

S

K

K

K

L

L

E

G

T

L

D

E

Y

Y

L

V

D

D

L

L

T

Y

L

L

I

I

H
|
H

W

W

P

P

S

G

P

K

E

D

N

K

Q

F

V

I

P

D

V

T

A

W

E

K

F

A

M

F

G

E

Q

K

L

L

L

Y

E

A

A

D

K

K

H

K

L

V

G

-

L

-

T

-

R

R

Q

A

I

I

G

G

I

V

S

S

N
|
N

F

F

T

H

V

E

D

H

L

H

M

I

K

E

Q

E

A

L

I

L

A

K

A

H

V

C

G

K

A

V

E

A

N

P

I

M

A

-

T

V

N

N

Q
|
Q

V

I

E

E

L

L

H

H

P

P

Y

L

L

L

Q

N

N

Q

R

K

K

A

V

L

V

C

D

E

F

Y

A

C

T

K

A

S

N

K

G

N

I

I

Q

A

V

V

T

T

S

A

Y
x
W

M
x
S

T
x
P

L
|
L

A

G

Y
x
Q

G
|
G

E

H

V

L

L
x
V

K

E

D

D

P

A

V

R

I

L

Q

K

Q

A

I

I

A

G

E

G

R

K

H

Y

Q

G

A

K

T

T

P

A

A
|
A

Q

Q

V

V

T

M

L

L

A

R

W

W

A

E

M

I

Q

Q

L

A

G

G

Y

V

A

I

V

T

I
|
I

P

P

S
x
K

S
|
S

T
x
G

K

N

R

E

A

A

N
x
R

L

I

E

K

S
x
E

N
|
N

L

G

K

N

A

I

L

F

Q

D

L

F

T

E

L

L

S

T

A

A

A

E

D

D

M

I

A

Q

Q

V

I

I

A

D

E

G

L

M

E

N

R

A

G

G

H

H

R

R

active site: D52 (= D39), Y57 (= Y44), K82 (= K69), H115 (= H102)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G26 (= G14), M27 (≠ T15), W28 (≠ F16), D52 (= D39), Y57 (= Y44), H115 (= H102), N145 (= N135), Q166 (= Q157), W192 (≠ Y183), S193 (≠ M184), P194 (≠ T185), L195 (= L186), Q197 (≠ Y188), G198 (= G189), V201 (≠ L192), A218 (= A209), I233 (= I224), K235 (≠ S226), S236 (= S227), G237 (≠ T228), R241 (≠ N232), E244 (≠ S235), N245 (= N236)

3wbwA Crystal structure of gox0644 in complex with NADPH
35% identity, 93% coverage: 6:257/272 of query aligns to 12:257/271 of 3wbwA

query
sites
3wbwA

Q

H

N

T

V

M

P

P

A

Q

F

I

G

G

L

L

G
|
G

T

V

F

W

R

E

L

T

Q

P

G

P

Q

D

V

E

V

T

I

A

D

E

S

V

V

V

S

K

T

E

G

A

L

V

E

K

L

L

G

G

Y

Y

R

R

V

S

I

V

D
|
D

T

T

A

A

Q

R

I

L

Y
|
Y

E

K

N

N

E

E

A

E

D

G

V

V

G

G

Q

K

A

G

I

L

A

E

N

D

S

H

G

-

V

-

P

-

R

-

D

P

E

E

L

I

F

F

I

L

T

T

S

T

K
|
K

I

L

W

W

I

N

A

D

N

E

F

Q

A

G

E

Y

G

D

Q

S

L

T

I

L

P

R

S

A

L

Y

R

E

E

E

S

S

L

A

S

R

K

L

L

L

E

R

T

R

D

P

Y

V

L

L

D

D

L

L

T

Y

L

L

I

I

H
|
H

W

W

P

P

S

M

P

P

E

A

N

-

Q

Q

V

G

P

Q

V

Y

A

V

E

E

F

T

M

W

G

K

Q

A

L

L

L

V

E

E

A

L

K

K

H

K

L

S

G

G

L

R

T

V

R

K

Q

S

I

I

G

G

I

V

S

S

N
|
N

F

F

T

E

V

S

D

E

L

H

M

L

K

E

Q

R

A

I

I

M

A

D

A

A

V

T

G

G

A

V

E

V

N

P

I

V

A

-

T

V

N

N

Q

Q

V

I

E

E

L

L

H

H

P

P

Y

D

L

F

Q

Q

N

Q

R

R

K

A

V

L

V

R

D

E

F

F

A

H

T

E

A

K

N

H

G

N

I

I

Q

R

V

T

T

E

S

S

Y
x
W

M
x
R

T
x
P

L
|
L

A

G

Y

K

G

G

E

R

V

V

L
|
L

K

S

D

D

P

E

V

R

I

I

Q

G

Q

K

I

I

A

A

E

E

R

K

H

H

Q

S

A

R

T

T

P

P

A
|
A

Q

Q

V

V

T

V

L

I

A

R

W

W

A

H

M

L

Q

Q

L

N

G

G

Y

L

A

I

V

V

I

I

P

P

S
x
K

S
|
S

T
x
V

K

N

R

P

A

K

N
x
R

L

L

E

A

S
x
E

N
|
N

L

L

K

D

A

V

L

F

Q

G

L

F

T

V

L

L

S

D

A

A

A

D

D

D

M

M

A

Q

Q

A

I

I

A

E

E

Q

L

M

E

D

R

R

active site: D45 (= D39), Y50 (= Y44), K71 (= K69), H104 (= H102)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G20 (= G14), H104 (= H102), N136 (= N135), W183 (≠ Y183), R184 (≠ M184), P185 (≠ T185), L186 (= L186), L192 (= L192), A209 (= A209), K226 (≠ S226), S227 (= S227), V228 (≠ T228), R232 (≠ N232), E235 (≠ S235), N236 (= N236)

3cv7A Crystal structure of porcine aldehyde reductase ternary complex (see paper)
32% identity, 95% coverage: 6:264/272 of query aligns to 12:301/322 of 3cv7A

query
sites
3cv7A

Q

Q

N

K

V

M

P

P

A

L

F

I

G

G

L

L

G
|
G

T
|
T

F
x
W

R

K

L

S

Q

E

G

P

Q

G

V

Q

V

V

I

K

D

A

S

A

V

I

S

K

T

Y

G

A

L

L

E

T

L

V

G

G

Y

Y

R

R

V

H

I

I

D
|
D

T

C

A

A

Q

A

I

I

Y
|
Y

E

G

N

N

E

E

A

L

D

E

V

I

G

G

Q

E

A

A

I

L

A

Q

N

E

S

T

-

V

-

G

-

P

-

G

-

K

G

A

V

V

P

P

R

R

D

E

E

E

L

L

F

F

I

V

T

T

S

S

K
|
K

I

L

W
|
W

I

N

A

T

N

K

F

H

A

H

E

P

G

E

Q

D

L

V

I

E

P

P

S

A

L

L

R

R

E

K

S

T

L

L

S

A

K

D

L

L

E

Q

T

L

D

E

Y

Y

L

L

D

D

L

L

T

Y

L

L

I

M

H
|
H

W

W

P

P

S

Y

P

A

-

F

-

E

-

R

-

G

E

D

N

N

Q

P

V

F

P

P

V

K

A

N

E

A

F

D

M

G

G

T

Q

I

L

R

L

Y

E

D

A

A

K

T

H

H

L

Y

-

K

-

D

-

T

-

W

-

K

-

A

-

L

-

E

-

A

-

L

-

V

-

A

-

K

G

G

L

L

T

V

R

R

Q

A

I

L

G

G

I

L

S

S

N

N

F

F

T

S

V

S

D

R

L

Q

M

I

K

D

Q

D

A

V

I

L

A

-

A

S

V

V

G

A

A

S

E

V

N

R

I

P

A

A

T

V

N

L

Q
|
Q

V

V

E

E

L

C

H

H

P

P

Y

Y

L

L

Q

A

N

Q

R

N

K

E

V

L

V

I

D

A

F

H

A

C

T

Q

A

A

N

R

G

G

I

L

Q

E

V

V

T

T

S

A

Y
|
Y

M
x
S

T
x
P

L
|
L

A

G

Y
x
S

G

S

E

D

-

R

-

A

-

W

-

R

-

D

-

P

-

N

-

E

-

P

-

V

V

L

L

L

K

E

D

E

P

P

V

V

I

V

Q

Q

Q

A

I

L

A

A

E

E

R

K

H

Y

Q

N

A

R

T

S

P

P

A
|
A

Q

Q

V

I

T

L

L

L

A

R

W

W

A

Q

M

V

Q

Q

L

R

G

K

Y

V

A

I

V

C

I
|
I

P
|
P

S
x
K

S
|
S

T
x
V

K
x
T

R

P

A

S

N
x
R

L

I

E

L

S
x
Q

N
|
N

L

I

K

Q

A

V

L

F

Q

D

L

F

T

T

L

F

S

S

A

P

A

E

D

E

M

M

A

K

Q

Q

I

L

A

D

E

A

L

L

E

N

R

K

G

N

H

L

R

R

L

F

T

I

S

V

P

P

active site: D45 (= D39), Y50 (= Y44), K80 (= K69), H113 (= H102)
binding 3,5-dichloro-2-hydroxybenzoic acid: W22 (≠ F16), Y50 (= Y44), W82 (= W71), H113 (= H102)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G20 (= G14), T21 (= T15), W22 (≠ F16), Y50 (= Y44), H113 (= H102), Q184 (= Q157), Y210 (= Y183), S211 (≠ M184), P212 (≠ T185), L213 (= L186), S215 (≠ Y188), A246 (= A209), I261 (= I224), P262 (= P225), K263 (≠ S226), S264 (= S227), V265 (≠ T228), T266 (≠ K229), R269 (≠ N232), Q272 (≠ S235), N273 (= N236)

Sites not aligning to the query:

binding 3,5-dichloro-2-hydroxybenzoic acid: 309

3fx4A Porcine aldehyde reductase in ternary complex with inhibitor (see paper)
32% identity, 95% coverage: 6:264/272 of query aligns to 12:301/325 of 3fx4A

query
sites
3fx4A

Q

Q

N

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P

A

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G
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x
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D

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-

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H

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L

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x
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E

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-
x
R

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x
A

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-

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-

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-

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I

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P

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x
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S

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x
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x
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x
R

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x
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N

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T

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S

A

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A

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E

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M

A

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A

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E

N

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G

N

H

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R

R

L
x
F

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x
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V

P

P

active site: D45 (= D39), Y50 (= Y44), K80 (= K69), H113 (= H102)
binding [(5Z)-5-{[3-(carboxymethoxy)-4-methoxyphenyl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid: W22 (≠ F16), Y50 (= Y44), H113 (= H102), R218 (vs. gap), A219 (vs. gap), F298 (≠ L261), I299 (≠ T262), V300 (≠ S263)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G20 (= G14), T21 (= T15), W22 (≠ F16), D45 (= D39), Y50 (= Y44), H113 (= H102), Q184 (= Q157), Y210 (= Y183), S211 (≠ M184), P212 (≠ T185), L213 (= L186), S215 (≠ Y188), A246 (= A209), I261 (= I224), P262 (= P225), K263 (≠ S226), S264 (= S227), V265 (≠ T228), T266 (≠ K229), R269 (≠ N232), Q272 (≠ S235), N273 (= N236)

P50578 Aldo-keto reductase family 1 member A1; Alcohol dehydrogenase [NADP(+)]; Aldehyde reductase; Glucuronate reductase; Glucuronolactone reductase; 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 from Sus scrofa (Pig) (see paper)
32% identity, 95% coverage: 6:264/272 of query aligns to 12:301/325 of P50578

query
sites
P50578

Q

Q

N

K

V

M

P

P

A

L

F

I

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G

L

L

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G

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A

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-

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-

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G

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K

G

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E

E

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Y

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H

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W

P

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-

F

-

E

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-

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A

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H

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L

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x
G

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x
S

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x
S

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x
D

-
x
R

-
x
A

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x
W

-
x
R

-
x
D

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x
P

-
x
N

-
x
E

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x
P

-
x
V

V
x
L

L
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L

K
x
E

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E

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P

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V

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Q

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x
A

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A
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A

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E

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K

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x
N

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P

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A

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I

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L

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W

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x
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Q

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A
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I

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S

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N

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S

A

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A

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A

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A

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P

Y50 (= Y44) active site, Proton donor
H113 (= H102) binding
211:273 (vs. 184:236, 27% identical) binding

3h4gA Structure of aldehyde reductase holoenzyme in complex with potent aldose reductase inhibitor fidarestat: implications for inhibitor binding and selectivity (see paper)
32% identity, 95% coverage: 6:264/272 of query aligns to 12:301/320 of 3h4gA

query
sites
3h4gA

Q

Q

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K

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P

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G

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T

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x
W

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K

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S

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E

G

P

Q

G

V

Q

V

V

I

K

D

A

S

A

V

I

S

K

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Y

G

A

L

L

E

T

L

V

G

G

Y

Y

R

R

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I

I

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D

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A

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A

I

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Y
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Y

E

G

N

N

E

E

A

L

D

E

V

I

G

G

Q

E

A

A

I

L

A

Q

N

E

S

T

-

V

-

G

-

P

-

G

-

K

G

A

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V

P

P

R

R

D

E

E

E

L

L

F

F

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T

T

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S

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K

I

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W

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A

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A

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H

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W

P

P

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-

F

-

E

-

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-

G

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N

N

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A

N

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A

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A

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H

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-

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W

-

K

-

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-

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-

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-

A

-

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-

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G

G

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L

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R

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S

N
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N

F

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Q

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-

A

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Y

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S

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x
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L
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L

A

G

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x
S

G

S

E
x
D

-

R

-

A

-
x
W

-

R

-

D

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P

-

N

-

E

-

P

-

V

V

L

L

L

K

E

D

E

P

P

V

V

I

V

Q

Q

Q

A

I

L

A

A

E

E

R

K

H

Y

Q

N

A

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P

A
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A

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Q

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L

L

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W

A

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A

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I

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P

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x
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S
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x
V

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x
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N
x
R

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x
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N
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N

L

I

K

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A

V

L

F

Q

D

L

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T

T

L

F

S

S

A

P

A

E

D

E

M

M

A

K

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Q

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L

A

D

E

A

L

L

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N

R

K

G

N

H

L

R

R

L

F

T
x
I

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x
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P
|
P

active site: D45 (= D39), Y50 (= Y44), K80 (= K69), H113 (= H102)
binding (2s,4s)-2-aminoformyl-6-fluoro-spiro[chroman-4,4'-imidazolidine]-2',5'-dione: W22 (≠ F16), Y50 (= Y44), H113 (= H102), W114 (= W103), W220 (vs. gap), I299 (≠ T262), V300 (≠ S263), P301 (= P264)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G20 (= G14), T21 (= T15), W22 (≠ F16), D45 (= D39), Y50 (= Y44), H113 (= H102), S162 (= S134), N163 (= N135), Q184 (= Q157), Y210 (= Y183), S211 (≠ M184), P212 (≠ T185), L213 (= L186), S215 (≠ Y188), D217 (≠ E190), A246 (= A209), I261 (= I224), P262 (= P225), K263 (≠ S226), S264 (= S227), V265 (≠ T228), T266 (≠ K229), R269 (≠ N232), Q272 (≠ S235), N273 (= N236)

Query Sequence

>GFF2092 FitnessBrowser__WCS417:GFF2092
MSIPTQNVPAFGLGTFRLQGQVVIDSVSTGLELGYRVIDTAQIYENEADVGQAIANSGVP
RDELFITSKIWIANFAEGQLIPSLRESLSKLETDYLDLTLIHWPSPENQVPVAEFMGQLL
EAKHLGLTRQIGISNFTVDLMKQAIAAVGAENIATNQVELHPYLQNRKVVDFATANGIQV
TSYMTLAYGEVLKDPVIQQIAERHQATPAQVTLAWAMQLGYAVIPSSTKRANLESNLKAL
QLTLSAADMAQIAELERGHRLTSPKGIAPKWD

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