SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing BWI76_RS24305 FitnessBrowser__Koxy:BWI76_RS24305 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)
51% identity, 97% coverage: 7:273/275 of query aligns to 5:271/275 of A0QV10

query
sites
A0QV10

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K262 (= K264) modified: Isoglutamyl lysine isopeptide (Lys-Gln) (interchain with Q-Cter in protein Pup)

3wbwA Crystal structure of gox0644 in complex with NADPH
50% identity, 97% coverage: 5:271/275 of query aligns to 4:267/271 of 3wbwA

query
sites
3wbwA

T

T

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active site: D45 (= D46), Y50 (= Y51), K71 (= K76), H104 (= H107)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G20 (= G21), H104 (= H107), N136 (= N139), W183 (= W186), R184 (≠ S187), P185 (= P188), L186 (= L189), L192 (≠ F197), A209 (= A214), K226 (= K231), S227 (= S232), V228 (= V233), R232 (= R237), E235 (= E240), N236 (= N241)

4gieA Crystal structure of prostaglandin f synthase from trypanosoma cruzi bound to NADP (see paper)
47% identity, 98% coverage: 5:273/275 of query aligns to 13:283/288 of 4gieA

query
sites
4gieA

T

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F

active site: D55 (= D46), Y60 (= Y51), K85 (= K76), H118 (= H107)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G29 (= G21), W31 (= W23), D55 (= D46), Y60 (= Y51), H118 (= H107), W119 (= W108), N148 (= N139), Q169 (= Q160), W195 (= W186), S196 (= S187), P197 (= P188), L198 (= L189), S200 (≠ Q191), L207 (≠ F197), A224 (= A214), I239 (= I229), P240 (= P230), K241 (= K231), S242 (= S232), R247 (= R237), E250 (= E240), N251 (= N241)

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)
50% identity, 99% coverage: 1:272/275 of query aligns to 1:276/278 of P06632

query
sites
P06632

M
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M

T

T

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L

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N

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x
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M1 (= M1) modified: Initiator methionine, Removed
Y50 (= Y51) active site, Proton donor
H108 (= H107) binding substrate
188:242 (vs. 187:241, 49% identical) binding NADP(+)

4fziA Crystal structure of prostaglandin f synthase from trypanosoma cruzi (see paper)
47% identity, 98% coverage: 5:273/275 of query aligns to 2:272/277 of 4fziA

query
sites
4fziA

T

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G

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A

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N

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W

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G

Q

Y

P

E

K

K

-

T

-

L

E

A

A

A

L

F

Q

E

E

R

S

S

L

R

K

E

K

L

L

L

K

G

L

L

D

E

Y

Y

V

I

D

D

L

L

Y

Y

L

L

I

I

H
|
H

W

W

P

P

V

-

P

-

A

G

T

K

N

K

H

K

F

F

V

V

D

D

A

T

W

W

K

K

S

A

L

L

I

E

E

K

L

L

Q

Y

Q

E

G

K

L

K

A

V

K

R

S

A

I

I

G

G

V

V

C

S

N

N

F

F

Q

E

V

P

H

H

L

L

Q

T

K

E

I

L

I

F

D

K

E

S

T

C

G

K

V

I

A

R

P

P

V

M

I

V

N

N

Q

Q

I

V

E

E

L

L

H

H

P

P

L

L

M

F

Q

Q

R

R

Q

T

L

L

H

R

A

E

W

F

N

C

A

K

T

Q

H

H

K

N

I

I

Q

A

T

I

E

T

S

A

W
|
W

S

S

P

P

L

L

A

G

Q

S

G

G

G

E

E

E

-

A

G

G

V

I

F

L

D

K

Q

N

K

H

I

V

I

L

R

G

Q

E

L

I

A

A

D

K

K

K

Y

H

G

N

K

K

T

S

P

P

A

A

Q

Q

I

V

V

V

I

I

R

R

W

W

H

D

L

I

D

Q

S

H

G

G

L

I

V

V

V

T

I

I

P

P

K

K

S

S

V

T

T

N

P

K

S

G

R

R

I

I

A

Q

E

E

N

N

F

F

N

N

V

V

W

W

D

D

F

F

R

K

L

L

D

T

K

E

D

E

E

E

L

M

S

R

E

Q

I

I

T

D

K

E

L

L

D

N

Q

E

N

D

K

K

R

R

L

I

G

G

P

A

D

D

P

P

D

D

Q

N

F

F

active site: D44 (= D46), Y49 (= Y51), K74 (= K76), H107 (= H107)
binding glutamic acid: W20 (= W23), Y49 (= Y51), H107 (= H107), W184 (= W186)

1a80A Native 2,5-diketo-d-gluconic acid reductase a from corynbacterium sp. Complexed with NADPH (see paper)
50% identity, 99% coverage: 2:272/275 of query aligns to 1:275/277 of 1a80A

query
sites
1a80A

T

T

H

V

P

P

T

S

V

I

I

V

K

-

L

L

H

N

D

D

G

G

N

N

L

S

M

I

P

P

Q

Q

L

L

G

G

L

Y

G
|
G

V

V

W
x
F

K

K

A

V

G

P

N

P

E

A

E

D

V

T

V

Q

S

R

A

A

I

V

H

E

K

E

A

A

L

L

E

E

V

V

G

G

Y

Y

R

R

S

H

F

I

D
|
D

T

T

A

A

V

I

Y
|
Y

Q

G

N

N

E

E

T

E

G

G

V

V

G

G

N

A

A

A

L

I

S

A

A

S

G

G

V

I

P

A

R

R

D

D

E

D

L

L

F

F

V

I

T

T

K
|
K

L

L

W

W

N

N

D

D

-

R

-

H

D

D

Q

G

K

D

Q

E

P

P

K

A

E

A

A

A

L

I

Q

A

E

E

S

S

L

L

K

A

K

K

L

L

K

A

L

L

D

D

Y

Q

V

V

D

D

L

L

Y

Y

L

L

I

V

H
|
H

W

W

P

P

V

T

P

P

A

A

T

A

N

D

H

N

F

Y

V

V

D

H

A

A

W

W

K

E

S

K

L

M

I

I

E

E

L

L

Q

R

Q

A

G

G

L

L

A

T

K

R

S

S

I

I

G

G

V

V

C
x
S

N

N

F

H

Q

L

V

V

H

P

H

H

L

L

Q

E

K

R

I

I

I

V

D

A

E

A

T

T

G

G

V

V

A

V

P

P

V

A

I

V

N

N

Q
|
Q

I

I

E

E

L

L

H

H

P

P

L

A

M

Y

Q

Q

R

R

Q

E

L

I

H

T

A

D

W

W

N

A

A

A

T

A

H

H

K

D

I

V

Q

K

T

I

E

E

S

S

W
|
W

S
x
G

P
|
P

L
|
L

A

G

Q
|
Q

G

G

G

K

E

Y

G

D

V

L

F

F

D

G

Q

A

K

E

I

P

I

V

R

T

Q

A

L

A

A

A

D

A

K

A

Y

H

G

G

K

K

T

T

P

P

A
|
A

Q

Q

I

A

V

V

I

L

R

R

W

W

H

H

L

L

D

Q

S

K

G

G

L

F

V

V

I
x
F

P

P

K
|
K

S
|
S

V
|
V

T
x
R

P

R

S

E

R
|
R

I

L

A

E

E
|
E

N
|
N

F

L

N

D

V

V

W

F

D

D

F

F

R

D

L

L

D

T

K

D

D

T

E

E

L

I

S

A

E

A

I

I

T

D

K

A

L

M

D

D

Q

P

-

G

-

D

-

G

N

S

K

G

R

R

L

V

G

S

P

A

D

H

P

P

D

D

Q

E

active site: D44 (= D46), Y49 (= Y51), K74 (= K76), H107 (= H107)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G19 (= G21), F21 (≠ W23), D44 (= D46), Y49 (= Y51), H107 (= H107), S138 (≠ C138), Q160 (= Q160), W186 (= W186), G187 (≠ S187), P188 (= P188), L189 (= L189), Q191 (= Q191), A214 (= A214), F229 (≠ I229), K231 (= K231), S232 (= S232), V233 (= V233), R234 (≠ T234), R237 (= R237), E240 (= E240), N241 (= N241)

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)
49% identity, 99% coverage: 2:272/275 of query aligns to 1:275/277 of 1m9hA

query
sites
1m9hA

T

T

H

V

P

P

T

S

V

I

I

V

K

-

L

L

H

N

D

D

G

G

N

N

L

S

M

I

P

P

Q

Q

L

L

G

G

L

Y

G
|
G

V

V

W
x
Y

K

K

A

V

G

P

N

P

E

A

E

D

V

T

V

Q

S

R

A

A

I

V

H

E

K

E

A

A

L

L

E

E

V

V

G

G

Y

Y

R

R

S

H

F

I

D
|
D

T

T

A

A

V

I

Y
|
Y

Q

G

N

N

E

E

T

E

G

G

V

V

G

G

N

A

A

A

L

I

S

A

A

S

G

G

V

I

P

A

R

R

D

D

E

D

L

L

F

F

V

I

T

T

K
|
K

L

L

W

W

N

N

D

D

-

R

-

H

D

D

Q

G

K

D

Q

E

P

P

K

A

E

A

A

A

L

I

Q

A

E

E

S

S

L

L

K

A

K

K

L

L

K

A

L

L

D

D

Y

Q

V

V

D

D

L

L

Y

Y

L

L

I

V

H
|
H

W

W

P

P

V

T

P

P

A

A

T

A

N

D

H

N

F

Y

V

V

D

H

A

A

W

W

K

E

S

K

L

M

I

I

E

E

L

L

Q

R

Q

A

G

G

L

L

A

T

K

R

S

S

I

I

G

G

V

V

C

S

N

N

F

H

Q

L

V

V

H

P

H

H

L

L

Q

E

K

R

I

I

I

V

D

A

E

A

T

T

G

G

V

V

A

V

P

P

V

A

I

V

N

N

Q
|
Q

I

I

E

E

L

L

H

H

P

P

L

A

M

Y

Q

Q

R

R

Q

E

L

I

H

T

A

D

W

W

N

A

A

A

T

A

H

H

K

D

I

V

Q

K

T

I

E

E

S

S

W
|
W

S
x
G

P
|
P

L
|
L

A

G

Q
|
Q

G

G

G

K

E

Y

G

D

V

L

F

F

D

G

Q

A

K

E

I

P

I

V

R

T

Q

A

L

A

A

A

D

A

K

A

Y

H

G

G

K

K

T

T

P

P

A
|
A

Q

Q

I

A

V

V

I

L

R

R

W

W

H

H

L

L

D

Q

S

K

G

G

L

F

V

V

I
x
F

P
|
P

K
x
G

S

S

V

V

T

R

P

R

S

E

R
x
H

I

L

A

E

E

E

N
|
N

F

L

N

D

V

V

W

F

D

D

F

F

R

D

L

L

D

T

K

D

D

T

E

E

L

I

S

A

E

A

I

I

T

D

K

A

L

M

D

D

Q

P

-

G

-

D

-

G

N

S

K

G

R

R

L

V

G

S

P

G

D

H

P

P

D

D

Q

E

active site: D44 (= D46), Y49 (= Y51), K74 (= K76), H107 (= H107)
binding nicotinamide-adenine-dinucleotide: G19 (= G21), Y21 (≠ W23), Y49 (= Y51), H107 (= H107), Q160 (= Q160), W186 (= W186), G187 (≠ S187), P188 (= P188), L189 (= L189), Q191 (= Q191), A214 (= A214), F229 (≠ I229), P230 (= P230), G231 (≠ K231), H237 (≠ R237), N241 (= N241)

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)
44% identity, 99% coverage: 4:275/275 of query aligns to 12:282/283 of A0QV09

query
sites
A0QV09

P

P

T

T

V

V

I

-

K

T

L

L

H

N

D

D

G

D

N

N

L

T

M

L

P

P

Q

V

L

V

G

G

L

I

G

G

V

V

W

G

K

E

A

L

G

S

N

D

E

S

E

E

V

A

V

E

S

R

A

S

I

V

H

S

K

A

A

A

L

L

E

E

V

A

G

G

Y

Y

R

R

S

L

F

I

D

D

T

T

A

A

V

A

Y

Y

Q

G

N

N

E

E

T

A

G

A

V

V

G

G

N

R

A

A

L

I

S

A

A

S

G

G

V

I

P

P

R

R

D

D

E

E

L

I

F

Y

V

V

T

T

K

K

L

L

W

A

N

T

D

P

D

D

Q

Q

-

G

-

F

K

T

Q

S

P

S

K

Q

E

A

A

A

L

A

Q

R

E

A

S

S

L

L

K

E

K

R

L

L

K

G

L

L

D

D

Y

Y

V

V

D

D

L

L

Y

Y

L

L

I

I

H

H

W

W

P

P

V

G

P

G

A

D

T

T

N

S

H

K

F

Y

V

V

D

D

A

S

W

W

K

G

S

G

L

L

I

M

E

K

L

V

Q

K

Q

E

Q

D

G

G

L

I

A

A

K

R

S

S

I

I

G

G

V

V

C

C

N

N

F

F

Q

G

V

A

H

E

H

D

L

L

Q

E

K

T

I

I

I

V

D

S

E

L

T

T

G

Y

V

F

A

T

P

P

V

A

I

V

N

N

Q

Q

I

I

E

E

L

L

H

H

P

P

L

L

M

L

Q

N

Q

Q

R

A

Q

A

L

L

H

R

A

E

W

V

N

N

A

A

T

G

H

Y

K

N

I

I

Q

V

T

T

E

E

S

A

W

Y

S
x
G

P

P

L
|
L

A

G

Q
x
V

G

G

G

-

E

-

G

R

V

L

F

L

D

D

Q

H

K

P

I

A

I

V

R

T

Q

A

L

I

A

A

D

E

K

A

Y

H

G

G

K

R

T

T

P

A

A

A

Q

Q

I

V

V

L

I

L

R

R

W

W

H

S

L

I

D

Q

S

L

G

G

L

N

V

V

I
|
I

P

S

K
x
R

S
|
S

V
x
A

T

N

P

P

S

E

R
|
R

I

I

A

A

E
x
S

N
|
N

F

L

N

D

V

V

W

F

D

G

F

F

R

E

L

L

D

T

K

A

D

D

E

E

L

M

S

E

E

T

I

L

T

N

K

G

L

L

D

D

Q

D

N

G

K

T

R

R

L

F

G
x
R

P

P

D

D

P

P

D

A

Q

T

F

Y

G

T

G

G

G196 (≠ S187) binding NADPH
L198 (= L189) binding NADPH
V200 (≠ Q191) binding NADPH
I236 (= I229) binding NADPH
R238 (≠ K231) binding NADPH
S239 (= S232) binding NADPH
A240 (≠ V233) binding NADPH
R244 (= R237) binding NADPH
S247 (≠ E240) binding NADPH
N248 (= N241) binding NADPH
R274 (≠ G267) binding NADPH

2wzmA Crystal structure of a mycobacterium aldo-keto reductase in its apo and liganded form (see paper)
44% identity, 99% coverage: 4:275/275 of query aligns to 3:273/274 of 2wzmA

query
sites
2wzmA

P

P

T

T

V

V

I

-

K

T

L

L

H

N

D

D

G

D

N

N

L

T

M

L

P

P

Q

V

L

V

G

G

L

I

G

G

V

V

W

G

K

E

A

L

G

S

N

D

E

S

E

E

V

A

V

E

S

R

A

S

I

V

H

S

K

A

A

A

L

L

E

E

V

A

G

G

Y

Y

R

R

S

L

F

I

D
|
D

T

T

A

A

V

A

Y
|
Y

Q

G

N

N

E

E

T

A

G

A

V

V

G

G

N

R

A

A

L

I

S

A

A

S

G

G

V

I

P

P

R

R

D

D

E

E

L

I

F

Y

V

V

T

T

K
|
K

L

L

W

A

N

T

D

P

D

D

Q

Q

-

G

-

F

K

T

Q

S

P

S

K

Q

E

A

A

A

L

A

Q

R

E

A

S

S

L

L

K

E

K

R

L

L

K

G

L

L

D

D

Y

Y

V

V

D

D

L

L

Y

Y

L

L

I

I

H
|
H

W

W

P

P

V

G

P

G

A

D

T

T

N

S

H

K

F

Y

V

V

D

D

A

S

W

W

K

G

S

G

L

L

I

M

E

K

L

V

Q

K

Q

E

Q

D

G

G

L

I

A

A

K

R

S

S

I

I

G

G

V

V

C

C

N

N

F

F

Q

G

V

A

H

E

H

D

L

L

Q

E

K

T

I

I

I

V

D

S

E

L

T

T

G

Y

V

F

A

T

P

P

V

A

I

V

N

N

Q

Q

I

I

E

E

L

L

H

H

P

P

L

L

M

L

Q

N

Q

Q

R

A

Q

A

L

L

H

R

A

E

W

V

N

N

A

A

T

G

H

Y

K

N

I

I

Q

V

T

T

E

E

S

A

W
x
Y

S
x
G

P
|
P

L
|
L

A
x
G

Q
x
V

G
|
G

G

-

E

-

G

R

V

L

F
x
L

D

D

Q

H

K

P

I

A

I

V

R

T

Q

A

L

I

A

A

D

E

K

A

Y

H

G

G

K

R

T

T

P

A

A
|
A

Q

Q

I

V

V

L

I

L

R

R

W

W

H

S

L

I

D

Q

S

L

G

G

L

N

V

V

I
|
I

P

S

K
x
R

S
|
S

V

A

T

N

P

P

S

E

R
|
R

I

I

A

A

E

S

N
|
N

F

L

N

D

V

V

W

F

D

G

F

F

R

E

L

L

D

T

K

A

D

D

E

E

L

M

S

E

E

T

I

L

T

N

K

G

L

L

D

D

Q

D

N

G

K

T

R

R

L

F

G
x
R

P

P

D

D

P

P

D

A

Q

T

F

Y

G

T

G

G

active site: D44 (= D46), Y49 (= Y51), K74 (= K76), H107 (= H107)
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 (≠ W186), G187 (≠ S187), P188 (= P188), L189 (= L189), G190 (≠ A190), V191 (≠ Q191), G192 (= G192), L195 (≠ F197), A212 (= A214), I227 (= I229), R229 (≠ K231), S230 (= S232), R235 (= R237), N239 (= N241), R265 (≠ G267)

1vbjA The crystal structure of prostaglandin f synthase from trypanosoma brucei
45% identity, 97% coverage: 7:273/275 of query aligns to 12:277/281 of 1vbjA

query
sites
1vbjA

I

L

K

K

L

L

H

S

D

N

G

G

N

V

L

M

M

M

P

P

Q

V

L

L

G

G

L

F

G
|
G

V
x
M

W
|
W

K

K

A

L

-

Q

-

D

G

G

N

N

E

E

E

-

V

A

V

E

S

T

A

A

I

T

H

M

K

W

A

A

L

I

E

K

V

S

G

G

Y

Y

R

R

S

H

F

I

D
|
D

T

T

A

A

V

I

Y
|
Y

Q

K

N

N

E

E

T

E

G

S

V

A

G

G

N

R

A

A

L

I

S

A

S

S

A

C

G

G

V

V

P

P

R

R

D

E

E

E

L

L

F

F

V

V

T

T

K
|
K

L

L

W

W

N

N

D

S

D

D

Q

Q

-

G

-

Y

K

E

Q

S

P

T

K

L

E

S

A

A

L

F

Q

E

E

K

S

S

L

I

K

K

L

L

K

G

L

L

D

E

Y

Y

V

V

D

D

L

L

Y

Y

L

L

I

I

H
|
H

W

W

P

P

V

-

P

-

A

G

T

K

N

D

H

K

F

F

V

I

D

D

A

T

W

W

K

K

S

A

L

F

I

E

E

K

L

L

Q

Y

Q

A

Q

D

G

K

L

K

A

V

K

R

S

A

I

I

G

G

V

V

C

S

N
|
N

F

F

Q

H

V

E

H

H

L

I

Q

E

K

E

I

L

D

K

E

H

T

C

G

K

V

V

A

A

P

P

V

M

I

V

N

N

Q
|
Q

I

I

E

E

L

L

H

H

P

P

L

L

M

L

Q

N

Q

Q

R

K

Q

A

L

L

H

C

A

E

W

Y

N

C

A

K

T

S

H

K

K

N

I

I

Q

A

T

V

E

T

S

A

W
|
W

S
|
S

P
|
P

L
|
L

A

G

Q
|
Q

G
|
G

G

-

E

-

G

H

V

L

F
x
V

D

E

Q

D

K

A

I

R

I

L

R

K

Q

A

L

I

A

G

D

G

K

K

Y

Y

G

G

K

K

T

T

P

A

A
|
A

Q

Q

I

V

V

M

I

L

R

R

W

W

H

E

L

I

D

Q

S

A

G

G

L

V

V

I

V

T

I
|
I

P

P

K
|
K

S
|
S

V
x
G

T

N

P

E

S

A

R
|
R

I

I

A

K

E
|
E

N
|
N

F

G

N

N

V

I

W

F

D

D

F

F

R

E

L

L

D

T

K

A

D

E

E

D

L

I

S

Q

E

V

I

I

T

D

K

G

L

M

D

N

Q

A

N

G

K

H

R

R

L

Y

G

G

P

P

D

D

P

P

D

E

Q

V

F

F

active site: D52 (= D46), Y57 (= Y51), K82 (= K76), H115 (= H107)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G26 (= G21), M27 (≠ V22), W28 (= W23), D52 (= D46), Y57 (= Y51), H115 (= H107), N145 (= N139), Q166 (= Q160), W192 (= W186), S193 (= S187), P194 (= P188), L195 (= L189), Q197 (= Q191), G198 (= G192), V201 (≠ F197), A218 (= A214), I233 (= I229), K235 (= K231), S236 (= S232), G237 (≠ V233), R241 (= R237), E244 (= E240), N245 (= N241)

Q9GV41 9,11-endoperoxide prostaglandin H2 reductase; Prostaglandin F2-alpha synthase; EC 1.1.1.- from Trypanosoma brucei brucei
45% identity, 97% coverage: 7:273/275 of query aligns to 7:272/276 of Q9GV41

query
sites
Q9GV41

I

L

K

K

L

L

H

S

D

N

G

G

N

V

L

M

M

M

P

P

Q

V

L

L

G

G

L

F

G

G

V
x
M

W
|
W

K

K

A

L

-

Q

-

D

G

G

N

N

E

E

E

-

V

A

V

E

S

T

A

A

I

T

H

M

K

W

A

A

L

I

E

K

V

S

G

G

Y

Y

R

R

S

H

F

I

D
|
D

T

T

A

A

V

I

Y

Y

Q

K

N

N

E

E

T

E

G

S

V

A

G

G

N

R

A

A

L

I

S

A

S

S

A

C

G

G

V

V

P

P

R

R

D

E

E

E

L

L

F

F

V

V

T

T

K

K

L

L

W

W

N

N

D

S

D

D

Q

Q

-

G

-

Y

K

E

Q

S

P

T

K

L

E

S

A

A

L

F

Q

E

E

K

S

S

L

I

K

K

L

L

K

G

L

L

D

E

Y

Y

V

V

D

D

L

L

Y

Y

L

L

I

I

H

H

W

W

P

P

V

-

P

-

A

G

T

K

N

D

H

K

F

F

V

I

D

D

A

T

W

W

K

K

S

A

L

F

I

E

E

K

L

L

Q

Y

Q

A

Q

D

G

K

L

K

A

V

K

R

S

A

I

I

G

G

V

V

C
x
S

N
|
N

F

F

Q

H

V

E

H

H

L

I

Q

E

K

E

I

L

D

K

E

H

T

C

G

K

V

V

A

A

P

P

V

M

I

V

N

N

Q
|
Q

I

I

E

E

L

L

H

H

P

P

L

L

M

L

Q

N

Q

Q

R

K

Q

A

L

L

H

C

A

E

W

Y

N

C

A

K

T

S

H

K

K

N

I

I

Q

A

T

V

E

T

S

A

W
|
W

S
|
S

P
|
P

L
|
L

A
x
G

Q
|
Q

G

G

G

-

E

-

G

H

V

L

F

V

D

E

Q

D

K

A

I

R

I

L

R

K

Q

A

L

I

A

G

D

G

K

K

Y

Y

G

G

K

K

T

T

P

A

A

A

Q

Q

I

V

V

M

I

L

R

R

W

W

H

E

L

I

D

Q

S

A

G

G

L

V

V

I

V

T

I

I

P

P

K
|
K

S
|
S

V
x
G

T

N

P

E

S

A

R
|
R

I
|
I

A
x
K

E
|
E

N
|
N

F

G

N

N

V

I

W

F

D

D

F

F

R

E

L

L

D

T

K

A

D

E

E

D

L

I

S

Q

E

V

I

I

T

D

K

G

L

M

D

N

Q

A

N

G

K

H

R

R

L

Y

G

G

P

P

D

D

P

P

D

E

Q

V

F

F

MW 22:23 (≠ VW 22:23) binding NADP(+)
D47 (= D46) binding NADP(+)
SN 139:140 (≠ CN 138:139) binding NADP(+)
Q161 (= Q160) binding NADP(+)
WSPLGQ 187:192 (≠ WSPLAQ 186:191) binding NADP(+)
KSG 230:232 (≠ KSV 231:233) binding NADP(+)
RIKEN 236:240 (≠ RIAEN 237:241) binding NADP(+)

4g5dA X-ray crystal structure of prostaglandin f synthase from leishmania major friedlin bound to NADPH (see paper)
42% identity, 97% coverage: 5:272/275 of query aligns to 6:280/283 of 4g5dA

query
sites
4g5dA

T

A

V

M

I

V

K

T

L

L

H

S

D

N

G

G

N

V

L

K

M

M

P

P

Q

Q

L

F

G

G

L

L

G
|
G

V
|
V

W
|
W

K

Q

A

S

G

P

N

A

E

G

E

E

V

V

V

T

-

E

S

N

A

A

I

V

H

K

K

W

A

A

L

L

E

C

V

A

G

G

Y

Y

R

R

S

H

F

I

D
|
D

T

T

A

A

V

I

Y
|
Y

Q

K

N

N

E

E

T

E

G

S

V

V

G

G

N

A

A

G

L

L

S

R

S

A

A

S

G

G

V

V

P

P

R

R

D

E

E

D

L

V

F

F

V

I

T

T

K
|
K

L

L

W

W

N

N

D

T

D

E

Q

Q

-

G

-

Y

K

E

Q

S

P

T

K

L

E

A

A

A

L

F

Q

E

E

E

S

S

L

R

K

Q

K

K

L

L

K

G

L

V

D

D

Y

Y

V

I

D

D

L

L

Y

Y

L

L

I

I

H
|
H

W

W

P

P

-

R

-

G

-

K

-

D

-

I

-

L

V

S

P

K

A

E

T

G

N

K

H

K

F

Y

V

L

D

D

A

S

W

W

K

R

S

A

L

F

I

E

E

Q

L

L

Q

Y

Q

K

Q

E

G

K

L

K

A

V

K

R

S

A

I

I

G

G

V

V

C
x
S

N
|
N

F

F

Q

H

V

I

H

H

L

L

Q

E

K

D

I

V

I

L

D

A

E

M

T

C

G

T

V

V

A

T

P

P

V

M

I

V

N

N

Q
|
Q

I

V

E

E

L

L

H

H

P

P

L

L

M

N

Q

N

Q

Q

R

A

Q

D

L

L

H

R

A

A

W

F

N

C

A

D

T

A

H

K

K

Q

I

I

Q

K

T

V

E

E

S

A

W
|
W

S
|
S

P
|
P

L
|
L

A

G

Q
|
Q

G
|
G

G

-

E

-

G

K

V

L

F
x
L

D

S

Q

N

K

P

I

I

I

L

R

S

Q

A

L

I

A

G

D

A

K

K

Y

Y

G

N

K

K

T

T

P

A

A

A

Q

Q

I

V

V

I

I

L

R

R

W

W

H

N

L

I

D

Q

S

K

G

N

L

L

V

I

V

T

I
|
I

P
|
P

K
|
K

S
|
S

V
|
V

T
x
H

P

R

S

E

R
|
R

I

I

A

E

E
|
E

N
|
N

F

A

N

D

V

I

W

F

D

D

F

F

R

E

L

L

D

G

K

A

D

E

E

D

L

V

S

M

E

S

I

I

T

D

K

A

L

L

D

N

Q

T

N

N

K

S

R

R

L

Y

G

G

P

P

D

D

P

P

D

D

Q

E

active site: D48 (= D46), Y53 (= Y51), K78 (= K76), H111 (= H107)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G22 (= G21), V23 (= V22), W24 (= W23), D48 (= D46), Y53 (= Y51), H111 (= H107), S148 (≠ C138), N149 (= N139), Q170 (= Q160), W196 (= W186), S197 (= S187), P198 (= P188), L199 (= L189), Q201 (= Q191), G202 (= G192), L205 (≠ F197), I237 (= I229), P238 (= P230), K239 (= K231), S240 (= S232), V241 (= V233), H242 (≠ T234), R245 (= R237), E248 (= E240), N249 (= N241)

3d3fA Crystal structure of yvgn and cofactor NADPH from bacillus subtilis (see paper)
43% identity, 97% coverage: 6:273/275 of query aligns to 7:273/275 of 3d3fA

query
sites
3d3fA

V

T

I

V

K

K

L

L

H

H

D

N

G

G

N

V

L

E

M

M

P

P

Q

W

L

F

G

G

L

L

G
|
G

V

V

W
x
F

K

K

A

V

G

E

N

N

-

G

E

N

E

E

V

A

V

T

S

E

A

S

I

V

H

K

K

A

A

A

L

I

E

K

V

N

G

G

Y

Y

R

R

S

S

F

I

D
|
D

T

T

A

A

V

I

Y
|
Y

Q

K

N

N

E

E

T

E

G

G

V

V

G

G

N

I

A

G

L

I

S

K

S

E

A

S

G

G

V

V

P

A

R

R

D

E

E

E

L

L

F

F

V

I

T

T

T

S

K
|
K

L

V

W

W

N

N

D

E

D

D

Q

Q

-

G

-

Y

K

E

Q

T

P

T

K

L

E

A

A

A

L

F

Q

E

E

K

S

S

L

L

K

E

K

R

L

L

K

Q

L

L

D

D

Y

Y

V

L

D

D

L

L

Y

Y

L

L

I

I

H
|
H

W

W

P

P

V

-

P

-

A

G

T

K

N

D

H

K

F

Y

V

K

D

D

A

T

W

W

K

R

S

A

L

L

I

E

E

K

L

L

Q

Y

Q

K

Q

D

G

G

L

K

A

I

K

R

S

A

I

I

G

G

V

V

C
x
S

N
|
N

F

F

Q

Q

V

V

H

H

L

L

Q

E

K

E

I

L

D

K

E

D

T

A

G

E

V

I

A

K

P

P

V

M

I

V

N

N

Q
|
Q

I

V

E

E

L

F

H

H

P

P

L

R

M

L

Q

T

Q

Q

R

K

Q

E

L

L

H

R

A

D

W

Y

N

C

A

K

T

G

H

Q

K

G

I

I

Q

Q

T

L

E

E

S

A

W
|
W

S
|
S

P
|
P

L
|
L

A

M

Q
|
Q

G

G

G

-

E

-

G

Q

V

L

F
x
L

D

D

Q

N

K

E

I

V

I

L

R

T

Q

Q

L

I

A

A

D

E

K

K

Y

H

G

N

K

K

T

S

P

V

A

A

Q

Q

I

V

V

I

I

L

R

R

W

W

H

D

L

L

D

Q

S

H

G

G

L

V

V

V

V

T

I
|
I

P

P

K
|
K

S
|
S

V

I

T
x
K

P

E

S

H

R
|
R

I

I

A

I

E
|
E

N
|
N

F

A

N

D

V

I

W

F

D

D

F

F

R

E

L

L

D

S

K

Q

D

E

E

D

L

M

S

D

E

K

I

I

T

D

K

A

L

L

D

N

Q

K

N

D

K

E

R

R

L

V

G

G

P

P

D

N

P

P

D

D

Q

E

F

L

active site: D48 (= D46), Y53 (= Y51), K78 (= K76), H111 (= H107)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G22 (= G21), F24 (≠ W23), D48 (= D46), Y53 (= Y51), H111 (= H107), S140 (≠ C138), N141 (= N139), Q162 (= Q160), W188 (= W186), S189 (= S187), P190 (= P188), L191 (= L189), Q193 (= Q191), L197 (≠ F197), I229 (= I229), K231 (= K231), S232 (= S232), K234 (≠ T234), R237 (= R237), E240 (= E240), N241 (= N241)

3b3dA B.Subtilis ytbe (see paper)
44% identity, 96% coverage: 9:273/275 of query aligns to 11:278/280 of 3b3dA

query
sites
3b3dA

L

L

H

H

D

N

G

G

N

V

L

E

M

M

P

P

Q

W

L

F

G

G

L

L

G

G

V

V

W

F

K

Q

A

V

G

E

-

E

N

G

E

S

E

E

V

L

V

V

S

N

A

A

I

V

H

K

K

T

A

A

L

I

E

V

V

H

G

G

Y

Y

R

R

S

S

F

I

D
|
D

T

T

A

A

V

I

Y
|
Y

Q

G

N

N

E

E

T

A

G

G

V

V

G

G

N

E

A

G

L

I

-

R

-

E

-

G

-

I

S

E

A

A

G

G

V

I

P

S

R

R

D

E

E

D

L

L

F

F

V

I

T

T

T

S

K
|
K

L

V

W

W

N

N

D

A

D

D

-

L

-

G

Q

Y

K

E

Q

E

P

T

K

L

E

A

A

A

L

F

Q

E

E

T

S

S

L

L

K

S

K

K

L

L

K

G

L

L

D

D

Y

Y

V

L

D

D

L

L

Y

Y

L

L

I

I

H
|
H

W

W

P

P

V

V

P

E

A

G

T

K

N

-

H

-

F

Y

V

K

D

E

A

A

W

W

K

R

S

A

L

L

I

E

E

T

L

L

Q

Y

Q

K

Q

E

G

G

L

R

A

I

K

K

S

A

I

I

G

G

V

V

C

S

N

N

F

F

Q

Q

V

I

H

H

L

L

Q

E

K

D

I

L

I

M

D

T

E

A

T

A

G

E

V

I

A

K

P

P

V

M

I

I

N

N

Q

Q

I

V

E

E

L

F

H

H

P

P

L

R

M

L

Q

T

Q

Q

R

K

Q

E

L

L

H

I

A

R

W

Y

N

C

A

Q

T

N

H

Q

K

G

I

I

Q

Q

T

M

E

E

S

A

W

W

S
|
S

P
|
P

L
|
L

A

M

Q

Q

G

G

G

Q

E

-

G

-

V

L

F

L

D

D

Q

H

K

P

I

V

I

L

R

A

Q

D

L

I

A

A

D

Q

K

T

Y

Y

G

N

K

K

T

S

P

V

A

A

Q

Q

I

I

V

I

I

L

R

R

W

W

H

D

L

L

D

Q

S

H

G

G

L

I

V

I

V

T

I

I

P
|
P

K
|
K

S

S

V

T

T

K

P

E

S

H

R

R

I

I

A

K

E

E

N

N

F

A

N

S

V

V

W

F

D

D

F

F

R

E

L

L

D

T

K

Q

D

D

E

D

L

M

S

N

E

R

I

I

T

D

K

A

L

L

D

N

Q

E

N

N

K

L

R

R

L

V

G

G

P

P

D

D

P

P

D

D

Q

N

F

F

active site: D49 (= D46), Y54 (= Y51), K83 (= K76), H116 (= H107)
binding calcium ion: S194 (= S187), P195 (= P188), L196 (= L189), P235 (= P230), K236 (= K231)

1vp5A Crystal structure of 2,5-diketo-d-gluconic acid reductase (tm1009) from thermotoga maritima at 2.40 a resolution
41% identity, 94% coverage: 7:264/275 of query aligns to 5:265/284 of 1vp5A

query
sites
1vp5A

I

V

K

T

L

L

H

N

D

N

G

G

N

V

L

E

M

M

P

P

Q

I

L

L

G

G

L

Y

G
|
G

V
|
V

W
x
F

K

Q

A

I

G

P

N

P

E

E

E

K

V

T

V

E

S

E

A

C

I

V

H

Y

K

E

A

A

L

I

E

K

V

V

G

G

Y

Y

R

R

S

L

F

I

D
|
D

T

T

A

A

V

S

Y
|
Y

Q

M

N

N

E

E

T

E

G

G

V

V

G

G

N

R

A

A

L

I

S

K

S

R

A

A

G

I

-

D

-

E

-

G

-

I

V

V

P

R

R

R

D

E

E

E

L

L

F

F

V

V

T

T

K
|
K

L

L

W

W

N

V

D

S

D

D

-

V

-

G

Q

Y

K

E

Q

S

P

T

K

K

E

K

A

A

L

F

Q

E

E

K

S

S

L

L

K

K

L

L

K

Q

L

L

D

E

Y

Y

V

I

D

D

L

L

Y

Y

L

L

I

I

H
|
H

W

Q

P

P

V

F

P

G

A

D

T

V

N

H

H

C

F

-

V

-

D

-

A

A

W

W

K

K

S

A

L

M

I

E

E

E

L

M

Q

Y

Q

K

Q

D

G

G

L

L

A

V

K

R

S

A

I

I

G

G

V

V

C

S

N
|
N

F

F

Q

Y

V

P

H

D

H

R

L

L

Q

M

K

D

I

L

I

M

D

V

E

H

T

H

G

E

V

I

A

V

P

P

V

A

I

V

N

N

Q
|
Q

I

I

E

E

L

I

H

H

P

P

L

F

M

Y

Q

Q

Q

R

R

Q

Q

E

L

E

H

I

A

E

W

F

N

M

A

R

T

N

H

Y

K

N

I

I

Q

Q

T

P

E

E

S

A

W
|
W

S
x
G

P
|
P

L
x
F

A

A

Q
x
E

G

G

G

R

E

K

G

N

V

I

F
|
F

D

Q

Q

N

K

G

I

V

I

L

R

R

Q

S

L

I

A

A

D

E

K

K

Y

Y

G

G

K

K

T

T

P

V

A
|
A

Q

Q

I

V

V

I

I

L

R

R

W

W

H

L

L

T

D

Q

S

K

G

G

L

I

V

V

V

A

I
|
I

P

P

K
|
K

S
x
T

V
|
V

T

R

P

R

S

E

R
|
R

I

M

A

K

E
|
E

N
|
N

F

I

N

S

V

I

W

F

D

D

F

F

R

E

L

L

D

T

K

Q

D

E

E

D

L

M

S

E

E

K

I

I

T

A

K

T

L

L

D

D

Q

E

N

G

K

Q

active site: D44 (= D46), Y49 (= Y51), K78 (= K76), H111 (= H107)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G19 (= G21), V20 (= V22), F21 (≠ W23), D44 (= D46), Y49 (= Y51), N140 (= N139), Q161 (= Q160), W187 (= W186), G188 (≠ S187), P189 (= P188), F190 (≠ L189), E192 (≠ Q191), F198 (= F197), A215 (= A214), I230 (= I229), K232 (= K231), T233 (≠ S232), V234 (= V233), R238 (= R237), E241 (= E240), N242 (= N241)

3h4gA Structure of aldehyde reductase holoenzyme in complex with potent aldose reductase inhibitor fidarestat: implications for inhibitor binding and selectivity (see paper)
35% identity, 95% coverage: 5:266/275 of query aligns to 4:298/320 of 3h4gA

query
sites
3h4gA

T

S

V

C

I

V

K

L

L

L

H

H

D

T

G

G

N

Q

L

K

M

M

P

P

Q

L

L

I

G

G

L

L

G
|
G

V
x
T

W
|
W

K

K

A

S

G

E

N

P

E

G

E

Q

V

V

V

K

S

A

A

A

I

I

H

K

K

Y

A

A

L

L

E

T

V

V

G

G

Y

Y

R

R

S

H

F

I

D
|
D

T

C

A

A

V

I