SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_085218402.1 NCBI__GCF_900177405.1:WP_085218402.1 to proteins with known functional sites using BLASTp with E ≤ 0.001.

Or try Sites on a Tree, PaperBLAST, Conserved Domains, or compare to all protein structures

Found 20 (the maximum) hits to proteins with known functional sites (download)

3sjuA Hedamycin polyketide ketoreductase bound to NADPH (see paper)
43% identity, 96% coverage: 7:248/251 of query aligns to 3:251/255 of 3sjuA

query
sites
3sjuA

A

A

V

F

V

V

T

T

G
|
G

G

V

G

S

S
|
S

G
|
G

I

I

G

G

L

L

A

A

I

V

A

A

R

R

A

T

L

L

V

A

A

A

A

R

G

G

H

I

P

A

V

V

T

Y

I

G

M

C

G
x
A

R
|
R

N
x
D

A

A

E

K

R

N

L

V

A

S

S

A

A

A

A

V

D

D

E

G

I

L

G

R

A

A

-

A

-

G

-

H

-

D

-

V

K

D

A

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S

C
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C

D
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D

I
x
V

A

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S

A

T

A

D

D

E

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V

A

H

R

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G

A

F

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A

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E

A

R

S

F

G

G

P

P

V

I

G

G

I

I

L

L

V

V

N

N

N
x
S

A
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A

G
|
G

I

R

A

N

P

G

A

G

A

G

P

E

F

T

A

A

K

D

S

L

S

D

D

D

A

A

D

L

W

W

R

A

Q

D

V

V

I

L

D

D

V

T

N

N

L

L

M

T

G

G

A

V

V

F

H

R

A

V

I

T

R

R

A

E

T

V

L

L

-

R

-

A

D

G

P

G

M

M

K

R

A

E

M

A

P

G

S

W

A

G

R

R

I

I

V

V

N

N

V
x
I

A

A

S
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S

T

T

A

G

A

G

L

K

K

Q

G

G

Y

V

A

M

Y

Y

V

A

S

A

A

P

Y
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Y

A

T

A

A

S

S

K
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K

H

H

A

G

L

V

L

V

G

G

L

F

T

T

R

K

S

S

L

V

A

G

L

F

E

E

L

L

A

A

G

K

T

T

G

G

I

I

T

T

V

V

N

N

A

A

V

V

C

C

P
|
P

G
|
G

Y
|
Y

A
x
V

D

E

T
|
T

-

P

-
x
M

-

A

E

E

I

R

V

V

R

R

E

E

S

G

I
x
Y

A

A

R

R

I

-

V

-

E

-

K

H

T

W

G

G

R

V

S

T

E

E

A

Q

D

E

A

V

R

H

A

E

S

R

L

F

T

N

A

A

S

K

N

I

P

P

Q

L

K

G

R

R

L

Y

I

S

D

T

P

P

E

E

E

E

V

V

A

A

A

G

A

L

V

V

L

G

Y

Y

L

L

V

V

S

T

D

D

A

A

A

A

R

A

S

S

V

I

T

T

G

A

Q

Q

A

A

I

L

A

N

V

V

A

C

G

G

G

G

active site: G11 (= G15), S138 (= S135), Y151 (= Y148), K155 (= K152), Y196 (≠ I190)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G7 (= G11), S10 (= S14), A31 (≠ G35), R32 (= R36), D33 (≠ N37), C56 (= C55), D57 (= D56), V58 (≠ I57), S84 (≠ N83), A85 (= A84), G86 (= G85), I136 (≠ V133), Y151 (= Y148), K155 (= K152), P181 (= P178), G182 (= G179), Y183 (= Y180), V184 (≠ A181), T186 (= T183), M188 (vs. gap)

6zzsD Crystal structure of (r)-3-hydroxybutyrate dehydrogenase from acinetobacter baumannii complexed with NAD+ and 3-oxovalerate (see paper)
39% identity, 96% coverage: 7:248/251 of query aligns to 10:257/261 of 6zzsD

query
sites
6zzsD

A

A

V

F

V

I

T

T

G
|
G

G

S

G

A

S
|
S

G
|
G

I
|
I

G

G

L

L

A

E

I

I

A

A

R

K

A

K

L

F

V

A

A

Q

A

E

G

G

H

A

P

K

V

V

T

V

I

I

M

S

G
x
D

R
x
M

N

N

A

A

E

E

R

K

L

C

A

Q

S

E

A

T

A

A

D

N

E

S

I

L

G

K

A

E

K

Q

A

G

V

F

-

D

-

A

-

L

-

S

-

A

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P

C

C

D
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D

I
x
V

A

T

D

D

A

E

A

D

D

A

V

Y

A

K

R

Q

G

A

F

I

A

E

E

L

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Q

D

K

A

T

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F

G

G

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T

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V

G

D

I

I

L

L

V

I

N

N

N
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N

A
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A

G
|
G

I

F

A
x
Q

P

H

A

V

A

A

P

P

F

I

A

E

K

E

S

F

S

P

D

T

A

A

D

V

W

F

R

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Q

K

V

L

I

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D

Q

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V

N

M

L

L

M

T

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G

A

A

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G

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I

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P

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M

M

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K

A

A

M

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A

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R

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I

N

N

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x
M

A
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A

S
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S

T

I

A
x
N

A

G

L

L

K

I

G

G

Y

F

A

A

Y

G

V
x
K

S

A

A

G

Y
|
Y

A

N

A

S

S

A

K
|
K

H

H

A

G

L

V

L

I

G

G

L

L

T

T

R

K

S

V

L

A

A

A

L

L

E

E

L

C

A

A

G

R

T

D

G

G

I

I

T

T

V

V

N

N

A

A

V

L

C

C

P
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P

G
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G

Y

Y

A
x
V

D

D

T
|
T

E

P

I
x
L

V

V

R

R

E

G

S
x
Q

I

I

A

A

R

D

I

L

V

A

E

-

K

K

T

T

G

R

R

N

S

V

E

S

A

L

D

D

A

S

-

A

-

L

R

E

A

D

S

V

L

I

T

L

A

A

S

M

N

V

P

P

Q

Q

K

K

R

R

L

L

I

L

D

S

P

V

E

E

E

E

V

I

A

A

A

D

A

Y

V

A

L

I

Y

F

L

L

V

A

S

S

D

S

A

K

A

A

R

G

S

G

V

V

T

T

G

G

Q

Q

A

A

I

V

A

V

V

M

A

D

G

G

G

G

active site: G18 (= G15), S143 (= S135), Y156 (= Y148)
binding nicotinamide-adenine-dinucleotide: G14 (= G11), S17 (= S14), I19 (= I16), D38 (≠ G35), M39 (≠ R36), D64 (= D56), V65 (≠ I57), N91 (= N83), A92 (= A84), G93 (= G85), M141 (≠ V133), A142 (= A134), S143 (= S135), Y156 (= Y148), K160 (= K152), P186 (= P178), G187 (= G179), V189 (≠ A181), T191 (= T183), L193 (≠ I185)
binding 3-oxidanylidenepentanoic acid: Q95 (≠ A87), S143 (= S135), N145 (≠ A137), K153 (≠ V145), Y156 (= Y148), Q197 (≠ S189)

6zzqA Crystal structure of (r)-3-hydroxybutyrate dehydrogenase from acinetobacter baumannii complexed with NAD+ and acetoacetate (see paper)
39% identity, 96% coverage: 7:248/251 of query aligns to 9:256/260 of 6zzqA

query
sites
6zzqA

A

A

V

F

V

I

T

T

G
|
G

G

S

G

A

S
|
S

G
|
G

I
|
I

G

G

L

L

A

E

I

I

A

A

R

K

A

K

L

F

V

A

A

Q

A

E

G

G

H

A

P

K

V

V

T

V

I

I

M

S

G
x
D

R
x
M

N

N

A

A

E

E

R

K

L

C

A

Q

S

E

A

T

A

A

D

N

E

S

I

L

G

K

A

E

K

Q

A

G

V

F

-

D

-

A

-

L

-

S

-

A

P

P

C

C

D
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D

I
x
V

A

T

D

D

A

E

A

D

D

A

V

Y

A

K

R

Q

G

A

F

I

A

E

E

L

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T

A

Q

D

K

A

T

S

F

G

G

P

T

V

V

G

D

I

I

L

L

V

I

N

N

N
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N

A
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A

G
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G

I

F

A
x
Q

P

H

A

V

A

A

P

P

F

I

A

E

K

E

S

F

S

P

D

T

A

A

D

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W

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R

Q

Q

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V

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Q

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N

M

L

L

M

T

G

G

A

A

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H

I

A

G

I

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K

A

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L

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D

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P

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M

M

K

K

A

A

M

Q

P

K

S

Y

A

G

R

R

I

I

V

I

N

N

V
x
M

A
|
A

S
|
S

T

I

A

N

A

G

L

L

K

I

G

G

Y

F

A

A

Y

G

V
x
K

S

A

A

G

Y
|
Y

A

N

A

S

S

A

K
|
K

H

H

A

G

L

V

L

I

G

G

L

L

T

T

R

K

S

V

L

A

A

A

L

L

E

E

L

C

A

A

G

R

T

D

G

G

I

I

T

T

V

V

N

N

A

A

V

L

C

C

P

P

G

G

Y
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Y

A
x
V

D

D

T
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T

E

P

I

L

V

V

R

R

E

G

S
x
Q

I

I

A

A

R

D

I

L

V

A

E

-

K

K

T

T

G

R

R

N

S

V

E

S

A

L

D

D

A

S

-

A

-

L

R

E

A

D

S

V

L

I

T

L

A

A

S

M

N

V

P

P

Q

Q

K

K

R

R

L

L

I

L

D

S

P

V

E

E

E

E

V

I

A

A

A

D

A

Y

V

A

L

I

Y

F

L

L

V

A

S

S

D

S

A

K

A

A

R

G

S

G

V

V

T

T

G

G

Q

Q

A

A

I

V

A

V

V

M

A

D

G

G

G

G

active site: G17 (= G15), S142 (= S135), Y155 (= Y148)
binding acetoacetic acid: Q94 (≠ A87), S142 (= S135), K152 (≠ V145), Y155 (= Y148), Q196 (≠ S189)
binding nicotinamide-adenine-dinucleotide: G13 (= G11), S16 (= S14), G17 (= G15), I18 (= I16), D37 (≠ G35), M38 (≠ R36), D63 (= D56), V64 (≠ I57), N90 (= N83), A91 (= A84), G92 (= G85), M140 (≠ V133), A141 (= A134), S142 (= S135), Y155 (= Y148), K159 (= K152), Y187 (= Y180), V188 (≠ A181), T190 (= T183)

P16544 Putative ketoacyl reductase; EC 1.3.1.- from Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145) (see 2 papers)
40% identity, 96% coverage: 7:248/251 of query aligns to 9:257/261 of P16544

query
sites
P16544

A

A

V

L

V
|
V

T
|
T

G
|
G

G
x
A

G
x
T

S
|
S

G
|
G

I
|
I

G
|
G

L
|
L

A
x
E

I
|
I

A
|
A

R
|
R

A
x
R

L
|
L

V
x
G

A
x
K

A
x
E

G
|
G

H
x
L

P
x
R

V
|
V

T
x
F

I
x
V

M
x
C

G
x
A

R
|
R

N
x
G

A

E

E

E

R

G

L

L

A

R

S

T

A

T

A

L

D

K

E

E

I

L

G

R

A

E

K

A

A

G

V

V

P

E

-

A

-

D

-

G

-

R

-

T

C

C

D
|
D

I

V

A

R

D

S

A

V

A

P

D

E

V

I

A

E

R

A

G

L

F

V

A

A

E

A

V

V

A

V

D

E

A

R

S

Y

G

G

P

P

V

V

G

D

I

V

L

L

V

V

N

N

N

N

A

A

G

G

I

R

A

P

P

G

A

G

A

G

P

A

F

T

A

A

K

E

S

L

S

A

D

D

A

E

D

L

W

W

R

L

Q

D

V

V

I

V

D

E

V

T

N

N

L

L

M

T

G

G

A

V

V

F

H

R

A

V

I

T

R

K

A

Q

T

V

L

L

D

K

P

A

-

G

-

G

M

M

K

L

A

E

M

R

P

G

S

T

A

G

R

R

I

I

V

V

N

N

V

I

A

A

S

S

T

T

A

G

A

G

L

K

K

Q

G

G

Y

V

A

V

Y

H

V

A

S

A

A

P

Y

Y

A

S

A

A

S

S

K
|
K

H

H

A

G

L

V

L

V

G

G

L

F

T

T

R

K

S

A

L

L

A

G

L

L

E

E

L

L

A

A

G

R

T

T

G

G

I

I

T

T

V

V

N

N

A

A

V

V

C

C

P

P

G

G

Y

F

A

V

D

E

T

T

E

P

I

M

-

A

-

A

-

S

V

V

R

R

E

E

S

H

I

Y

A

S

R

D

I

I

V

W

E

E

K

V

T

-

G

-

R

-

S

S

E

T

A

E

D

E

A

A

R

F

A

D

S

R

L

I

T

T

A

A

S

R

N

V

P

P

Q

I

K

G

R

R

L

Y

I

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D

Q

P

P

E

S

E

E

V

V

A

A

A

E

A

M

V

V

L

A

Y

Y

L

L

V

I

S

G

D

P

A

G

A

A

R

A

S

A

V

V

T

T

G

A

Q

Q

A

A

I

L

A

N

V

V

A

C

G

G

G

G

11:39 (vs. 9:37, 52% identical) binding NADP(+)
D63 (= D56) binding NADP(+)
K161 (= K152) binding NADP(+)

1xr3A Actinorhodin polyketide ketoreductase with NADP and the inhibitor isoniazid bound (see paper)
40% identity, 96% coverage: 7:248/251 of query aligns to 4:252/256 of 1xr3A

query
sites
1xr3A

A

A

V

L

V

V

T

T

G
|
G

G

A

G
x
T

S
|
S

G
|
G

I
|
I

G

G

L

L

A

E

I

I

A

A

R

R

A

R

L

L

V

G

A

K

A

E

G

G

H

L

P

R

V

V

T

F

I

V

M

C

G
x
A

R
|
R

N
x
G

A

E

E

E

R

G

L

L

A

R

S

T

A

T

A

L

D

K

E

E

I

L

G

R

A

E

K

A

A

G

V

V

P

E

-

A

-

D

-

G

-

R

-

T

C
|
C

D
|
D

I
x
V

A

R

D

S

A

V

A

P

D

E

V

I

A

E

R

A

G

L

F

V

A

A

E

A

V

V

A

V

D

E

A

R

S

Y

G

G

P

P

V

V

G

D

I

V

L

L

V

V

N

N

N
|
N

A
|
A

G
|
G

I

R

A

P

P

G

A

G

A

G

P

A

F

T

A

A

K

E

S

L

S

A

D

D

A

E

D

L

W

W

R

L

Q

D

V

V

I

V

D

E

V

T

N
|
N

L

L

M

T

G

G

A

V

V

F

H

R

A

V

I

T

R

K

A

Q

T

V

L

L

D

K

P

A

-

G

-

G

M

M

K

L

A

E

M

R

P

G

S

T

A

G

R

R

I

I

V

V

N

N

V

I

A

A

S
|
S

T
|
T

A
x
G

A

G

L

K

K

Q

G

G

Y
x
V

A

V

Y

H

V

A

S

A

A

P

Y
|
Y

A

S

A

A

S

S

K
|
K

H

H

A

G

L

V

L

V

G

G

L

F

T

T

R

K

S

A

L

L

A

G

L

L

E

E

L

L

A

A

G

R

T

T

G

G

I

I

T

T

V

V

N

N

A

A

V

V

C

C

P

P

G
|
G

Y

F

A
x
V

D

E

T
|
T

E
x
P

I

M

-

A

-

A

-

S

V

V

R

R

E

E

S

H

I
x
Y

A

S

R

D

I

I

V

W

E

E

K

V

T

-

G

-

R

-

S

S

E

T

A

E

D

E

A

A

R

F

A

D

S

R

L

I

T

T

A

A

S

R

N

V

P

P

Q

I

K

G

R

R

L

Y

I

V

D

Q

P

P

E

S

E

E

V

V

A

A

A

E

A

M

V

V

L

A

Y

Y

L

L

V

I

S

G

D

P

A

G

A

A

R

A

S

A

V

V

T

T

G

A

Q

Q

A

A

I

L

A

N

V

V

A

C

G

G

G

G

active site: G12 (= G15), N109 (= N107), S139 (= S135), Y152 (= Y148), K156 (= K152), Y197 (≠ I190)
binding 4-(diazenylcarbonyl)pyridine: T140 (= T136), G141 (≠ A137), V146 (≠ Y142)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G8 (= G11), T10 (≠ G13), S11 (= S14), G12 (= G15), I13 (= I16), A32 (≠ G35), R33 (= R36), G34 (≠ N37), C57 (= C55), D58 (= D56), V59 (≠ I57), N85 (= N83), A86 (= A84), G87 (= G85), S139 (= S135), Y152 (= Y148), K156 (= K152), G183 (= G179), V185 (≠ A181), T187 (= T183), P188 (≠ E184)

2rh4A Actinorhodin ketoreductase, actkr, with NADPH and inhibitor emodin (see paper)
40% identity, 96% coverage: 7:248/251 of query aligns to 5:253/257 of 2rh4A

query
sites
2rh4A

A

A

V

L

V

V

T

T

G
|
G

G

A

G
x
T

S
|
S

G
|
G

I
|
I

G

G

L

L

A

E

I

I

A

A

R

R

A

R

L

L

V

G

A

K

A

E

G

G

H

L

P

R

V

V

T

F

I

V

M

C

G
x
A

R
|
R

N
x
G

A

E

E

E

R

G

L

L

A

R

S

T

A

T

A

L

D

K

E

E

I

L

G

R

A

E

K

A

A

G

V

V

P

E

-

A

-

D

-

G

-

R

-

T

C
|
C

D
|
D

I
x
V

A

R

D

S

A

V

A

P

D

E

V

I

A

E

R

A

G

L

F

V

A

A

E

A

V

V

A

V

D

E

A

R

S

Y

G

G

P

P

V

V

G

D

I

V

L

L

V

V

N

N

N
|
N

A

A

G
|
G

I

R

A

P

P

G

A

G

A

G

P

A

F

T

A

A

K

E

S

L

S

A

D

D

A

E

D

L

W

W

R

L

Q

D

V

V

I

V

D

E

V

T

N
|
N

L

L

M

T

G

G

A

V

V

F

H

R

A

V

I

T

R

K

A

Q

T

V

L

L

D

K

P

A

-

G

-

G

M

M

K

L

A

E

M

R

P

G

S

T

A

G

R

R

I

I

V

V

N

N

V

I

A

A

S
|
S

T
|
T

A

G

A

G

L

K

K
x
Q

G

G

Y
x
V

A

V

Y

H

V

A

S

A

A

P

Y
|
Y

A

S

A

A

S

S

K
|
K

H

H

A

G

L

V

L

V

G

G

L

F

T

T

R

K

S

A

L

L

A

G

L

L

E

E

L

L

A

A

G

R

T

T

G

G

I

I

T

T

V

V

N

N

A

A

V

V

C

C

P
|
P

G
|
G

Y
x
F

A
x
V

D

E

T
|
T

E

P

I
x
M

-

A

-

A

-

S

V

V

R

R

E

E

S

H

I
x
Y

A

S

R

D

I

I

V

W

E

E

K

V

T

-

G

-

R

-

S

S

E

T

A

E

D

E

A

A

R

F

A

D

S

R

L

I

T

T

A

A

S

R

N

V

P

P

Q

I

K

G

R

R

L

Y

I

V

D

Q

P

P

E

S

E

E

V

V

A

A

A

E

A

M

V

V

L

A

Y

Y

L

L

V

I

S

G

D

P

A

G

A

A

R

A

S

A

V

V

T

T

G

A

Q

Q

A

A

I

L

A

N

V

V

A

C

G

G

G

G

active site: G13 (= G15), N110 (= N107), S140 (= S135), Y153 (= Y148), K157 (= K152), Y198 (≠ I190)
binding 3-methyl-1,6,8-trihydroxyanthraquinone: T141 (= T136), Q145 (≠ K140), V147 (≠ Y142), Y153 (= Y148), F185 (≠ Y180)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G9 (= G11), T11 (≠ G13), S12 (= S14), G13 (= G15), I14 (= I16), A33 (≠ G35), R34 (= R36), G35 (≠ N37), C58 (= C55), D59 (= D56), V60 (≠ I57), N86 (= N83), G88 (= G85), S140 (= S135), Y153 (= Y148), K157 (= K152), P183 (= P178), G184 (= G179), V186 (≠ A181), T188 (= T183), M190 (≠ I185)

Sites not aligning to the query:

binding 3-methyl-1,6,8-trihydroxyanthraquinone: 254

2rh4B Actinorhodin ketoreductase, actkr, with NADPH and inhibitor emodin (see paper)
40% identity, 96% coverage: 7:248/251 of query aligns to 16:264/268 of 2rh4B

query
sites
2rh4B

A

A

V

L

V

V

T

T

G
|
G

G

A

G
x
T

S
|
S

G
|
G

I
|
I

G

G

L

L

A

E

I

I

A

A

R

R

A

R

L

L

V

G

A

K

A

E

G

G

H

L

P

R

V

V

T

F

I

V

M

C

G
x
A

R
|
R

N
x
G

A

E

E

E

R

G

L

L

A

R

S

T

A

T

A

L

D

K

E

E

I

L

G

R

A

E

K

A

A

G

V

V

P

E

-

A

-

D

-

G

-

R

-

T

C
|
C

D
|
D

I
x
V

A

R

D

S

A

V

A

P

D

E

V

I

A

E

R

A

G

L

F

V

A

A

E

A

V

V

A

V

D

E

A

R

S

Y

G

G

P

P

V

V

G

D

I

V

L

L

V

V

N

N

N
|
N

A

A

G

G

I

R

A

P

P

G

A

G

A

G

P

A

F

T

A

A

K

E

S

L

S

A

D

D

A

E

D

L

W

W

R

L

Q

D

V

V

I

V

D

E

V

T

N
|
N

L

L

M

T

G

G

A

V

V

F

H

R

A

V

I

T

R

K

A

Q

T

V

L

L

D

K

P

A

-

G

-

G

M

M

K

L

A

E

M

R

P

G

S

T

A

G

R

R

I

I

V

V

N

N

V

I

A

A

S
|
S

T

T

A

G

A

G

L

K

K

Q

G

G

Y

V

A

V

Y

H

V

A

S

A

A

P

Y
|
Y

A

S

A

A

S

S

K
|
K

H

H

A

G

L

V

L

V

G

G

L

F

T

T

R

K

S

A

L

L

A

G

L

L

E

E

L

L

A

A

G

R

T

T

G

G

I

I

T

T

V

V

N

N

A

A

V

V

C

C

P

P

G
|
G

Y

F

A
x
V

D

E

T
|
T

E

P

I
x
M

-

A

-

A

-

S

V

V

R

R

E

E

S

H

I
x
Y

A

S

R

D

I

I

V

W

E

E

K

V

T

-

G

-

R

-

S

S

E

T

A

E

D

E

A

A

R

F

A

D

S

R

L

I

T

T

A

A

S

R

N

V

P

P

Q

I

K

G

R

R

L

Y

I

V

D

Q

P

P

E

S

E

E

V

V

A

A

A

E

A

M

V

V

L

A

Y

Y

L

L

V

I

S

G

D

P

A

G

A

A

R

A

S

A

V

V

T

T

G

A

Q

Q

A

A

I

L

A

N

V

V

A

C

G

G

G

G

active site: G24 (= G15), N121 (= N107), S151 (= S135), Y164 (= Y148), K168 (= K152), Y209 (≠ I190)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G20 (= G11), T22 (≠ G13), S23 (= S14), I25 (= I16), A44 (≠ G35), R45 (= R36), G46 (≠ N37), C69 (= C55), D70 (= D56), V71 (≠ I57), N97 (= N83), S151 (= S135), Y164 (= Y148), K168 (= K152), G195 (= G179), V197 (≠ A181), T199 (= T183), M201 (≠ I185)

1w4zA Structure of actinorhodin polyketide (actiii) reductase (see paper)
40% identity, 96% coverage: 7:248/251 of query aligns to 7:255/259 of 1w4zA

query
sites
1w4zA

A

A

V

L

V

V

T

T

G
|
G

G

A

G
x
T

S
|
S

G
|
G

I
|
I

G

G

L

L

A

E

I

I

A

A

R

R

A

R

L

L

V

G

A

K

A

E

G

G

H

L

P

R

V

V

T

F

I

V

M

C

G

A

R
|
R

N
x
G

A

E

E

E

R

G

L

L

A

R

S

T

A

T

A

L

D

K

E

E

I

L

G

R

A

E

K

A

A

G

V

V

P

E

-

A

-

D

-

G

-

R

-

T

C

C

D
|
D

I
x
V

A

R

D

S

A

V

A

P

D

E

V

I

A

E

R

A

G

L

F

V

A

A

E

A

V

V

A

V

D

E

A

R

S

Y

G

G

P

P

V

V

G

D

I

V

L

L

V

V

N

N

N
|
N

A

A

G
|
G

I

R

A

P

P

G

A

G

A

G

P

A

F

T

A

A

K

E

S

L

S

A

D

D

A

E

D

L

W

W

R

L

Q

D

V

V

I

V

D

E

V

T

N
|
N

L

L

M

T

G

G

A

V

V

F

H

R

A

V

I

T

R

K

A

Q

T

V

L

L

D

K

P

A

-

G

-

G

M

M

K

L

A

E

M

R

P

G

S

T

A

G

R

R

I

I

V

V

N

N

V

I

A

A

S
|
S

T

T

A

G

A

G

L

K

K

Q

G

G

Y

V

A

V

Y

H

V

A

S

A

A

P

Y
|
Y

A

S

A

A

S

S

K
|
K

H

H

A

G

L

V

L

V

G

G

L

F

T

T

R

K

S

A

L

L

A

G

L

L

E

E

L

L

A

A

G

R

T

T

G

G

I

I

T

T

V

V

N

N

A

A

V

V

C

C

P
|
P

G
|
G

Y

F

A
x
V

D

E

T
|
T

E

P

I

M

-

A

-

A

-

S

V

V

R

R

E

E

S

H

I
x
Y

A

S

R

D

I

I

V

W

E

E

K

V

T

-

G

-

R

-

S

S

E

T

A

E

D

E

A

A

R

F

A

D

S

R

L

I

T

T

A

A

S

R

N

V

P

P

Q

I

K

G

R

R

L

Y

I

V

D

Q

P

P

E

S

E

E

V

V

A

A

A

E

A

M

V

V

L

A

Y

Y

L

L

V

I

S

G

D

P

A

G

A

A

R

A

S

A

V

V

T

T

G

A

Q

Q

A

A

I

L

A

N

V

V

A

C

G

G

G

G

active site: G15 (= G15), N112 (= N107), S142 (= S135), Y155 (= Y148), K159 (= K152), Y200 (≠ I190)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G11 (= G11), T13 (≠ G13), S14 (= S14), G15 (= G15), I16 (= I16), R36 (= R36), G37 (≠ N37), D61 (= D56), V62 (≠ I57), N88 (= N83), G90 (= G85), S142 (= S135), Y155 (= Y148), K159 (= K152), P185 (= P178), G186 (= G179), V188 (≠ A181), T190 (= T183)

5b4tA Crystal structure of d-3-hydroxybutyrate dehydrogenase from alcaligenes faecalis complexed with NAD+ and a substrate d-3- hydroxybutyrate (see paper)
40% identity, 96% coverage: 7:248/251 of query aligns to 7:256/260 of 5b4tA

query
sites
5b4tA

A

A

V

V

V

V

T

T

G
|
G

G

S

G
x
T

S

S

G
|
G

I
|
I

G

G

L

L

A

A

I

M

A

A

R

T

A

E

L

L

V

A

A

K

A

A

G

G

H

A

P

D

V

V

T

V

I

I

M

N

G

G

-
x
F

-

G

-

Q

-

P

R

E

N

D

A

I

E

E

R

R

L

E

A

R

S

S

A

T

A

L

D

E

-

S

E

K

I

F

G

G

A

V

K

K

A

A

-

Y

-

Y

V

L

P

N

C

A

D
|
D

I
x
L

A

S

D

D

A

A

A

Q

D

A

V

T

A

R

R

D

G

F

F

I

A

A

E

K

V

A

A

A

D

E

A

A

S

L

G

G

P

G

V

L

G

D

I

I

L

L

V

V

N

N

N
|
N

A

A

G
|
G

I

I

A
x
Q

P

H

A

T

A

A

P

P

F

I

A

E

K

E

S

F

S

P

D

V

A

D

D

K

W

W

R

N

Q

A

V

I

I

I

D

A

V
x
L

N
|
N

L

L

M

S

G

A

A

V

V

F

H

H

A

G

I

T

R

A

A

A

T

A

L

L

D

P

P

I

M

M

K

Q

A

K

M

Q

P

G

S

W

A

G

R

R

I

I

V

I

N

N

V
x
I

A

A

S
|
S

T

A

A
x
H

A

G

L

L

K

V

G

A

Y

S

A

V

Y

N

V
x
K

S

S

A

A

Y
|
Y

A

V

A

A

S

A

K
|
K

H

H

A

G

L

V

L

V

G

G

L

L

T

T

R

K

S

V

L

T

A

A

L

L

E

E

L

N

A

A

G

G

T

K

G

G

I

I

T

T

V

C

N

N

A

A

V

I

C

C

P
|
P

G
|
G

Y
x
W

A
x
V

D

R

T
|
T

E

P

I
x
L

V
|
V

R

E

E

K

S
x
Q

I

I

A

E

R

A

I
|
I

V

S

E

Q

K

Q

T

K

G

G

R

I

S

D

-

I

E

E

A

A

D

A

A

A

R

R

A

E

S

L

L

L

T

A

A

E

S

K

N

Q

P

P

Q

S

K

L

R

Q

L

F

I

V

D

T

P

P

E

E

E

Q

V

L

A

G

A

G

A

A

V

A

L

V

Y

F

L

L

V

S

S

S

D

A

A

A

A

A

R

D

S

Q

V

M

T

T

G

G

Q

T

A

T

I

L

A

S

V

L

A

D

G

G

G

G

active site: G15 (= G15), N114 (= N107), S142 (= S135), Y155 (= Y148), K159 (= K152), I200 (= I193)
binding (3R)-3-hydroxybutanoic acid: Q94 (≠ A87), S142 (= S135), H144 (≠ A137), K152 (≠ V145), Y155 (= Y148), W187 (≠ Y180), Q196 (≠ S189)
binding nicotinamide-adenine-dinucleotide: G11 (= G11), T13 (≠ G13), G15 (= G15), I16 (= I16), F36 (vs. gap), D63 (= D56), L64 (≠ I57), N90 (= N83), G92 (= G85), L113 (≠ V106), I140 (≠ V133), Y155 (= Y148), K159 (= K152), P185 (= P178), G186 (= G179), W187 (≠ Y180), V188 (≠ A181), T190 (= T183), L192 (≠ I185), V193 (= V186)

3w8dA Crystal structure of d-3-hydroxybutyrate dehydrogenase from alcaligenes faecalis complexed with NAD+ and an inhibitor methylmalonate
40% identity, 96% coverage: 7:248/251 of query aligns to 7:256/260 of 3w8dA

query
sites
3w8dA

A

A

V

V

V

V

T

T

G
|
G

G

S

G
x
T

S
|
S

G
|
G

I
|
I

G

G

L

L

A

A

I

M

A

A

R

T

A

E

L

L

V

A

A

K

A

A

G

G

H

A

P

D

V

V

T

V

I

I

M

N

G

G

-
x
F

-

G

-

Q

-

P

R

E

N

D

A

I

E

E

R

R

L

E

A

R

S

S

A

T

A

L

D

E

-

S

E

K

I

F

G

G

A

V

K

K

A

A

-

Y

-

Y

V

L

P

N

C
x
A

D
|
D

I
x
L

A

S

D

D

A

A

A

Q

D

A

V

T

A

R

R

D

G

F

F

I

A

A

E

K

V

A

A

A

D

E

A

A

S

L

G

G

P

G

V

L

G

D

I

I

L

L

V

V

N

N

N
|
N

A
|
A

G
|
G

I

I

A
x
Q

P

H

A

T

A

A

P

P

F

I

A

E

K

E

S

F

S

P

D

V

A

D

D

K

W

W

R

N

Q

A

V

I

I

I

D

A

V
x
L

N
|
N

L

L

M

S

G

A

A

V

V

F

H

H

A

G

I

T

R

A

A

A

T

A

L

L

D

P

P

I

M

M

K

Q

A

K

M

Q

P

G

S

W

A

G

R

R

I

I

V

I

N

N

V

I

A

A

S
|
S

T

A

A
x
H

A

G

L

L

K

V

G

A

Y

S

A

V

Y

N

V
x
K

S

S

A

A

Y
|
Y

A

V

A

A

S

A

K
|
K

H

H

A

G

L

V

L

V

G

G

L

L

T

T

R

K

S

V

L

T

A

A

L

L

E

E

L

N

A

A

G

G

T

K

G

G

I

I

T

T

V

C

N

N

A

A

V

I

C

C

P
|
P

G
|
G

Y
x
W

A
x
V

D

R

T
|
T

E

P

I
x
L

V
|
V

R

E

E

K

S
x
Q

I

I

A

E

R

A

I
|
I

V

S

E

Q

K

Q

T

K

G

G

R

I

S

D

-

I

E

E

A

A

D

A

A

A

R

R

A

E

S

L

L

L

T

A

A

E

S

K

N

Q

P

P

Q

S

K

L

R

Q

L

F

I

V

D

T

P

P

E

E

E

Q

V

L

A

G

A

G

A

A

V

A

L

V

Y

F

L

L

V

S

S

S

D

A

A

A

A

A

R

D

S

Q

V

M

T

T

G

G

Q

T

A

T

I

L

A

S

V

L

A

D

G

G

G

G

active site: G15 (= G15), N114 (= N107), S142 (= S135), Y155 (= Y148), K159 (= K152), I200 (= I193)
binding methylmalonic acid: Q94 (≠ A87), S142 (= S135), H144 (≠ A137), K152 (≠ V145), Y155 (= Y148), W187 (≠ Y180), Q196 (≠ S189)
binding nicotinamide-adenine-dinucleotide: G11 (= G11), T13 (≠ G13), S14 (= S14), G15 (= G15), I16 (= I16), F36 (vs. gap), A62 (≠ C55), D63 (= D56), L64 (≠ I57), N90 (= N83), A91 (= A84), G92 (= G85), L113 (≠ V106), S142 (= S135), Y155 (= Y148), K159 (= K152), P185 (= P178), G186 (= G179), W187 (≠ Y180), V188 (≠ A181), T190 (= T183), L192 (≠ I185), V193 (= V186)

Sites not aligning to the query:

binding methylmalonic acid: 257

3vdrA Crystal structure of d-3-hydroxybutyrate dehydrogenase, prepared in the presence of the substrate d-3-hydroxybutyrate and NAD(+) (see paper)
40% identity, 96% coverage: 7:248/251 of query aligns to 7:256/260 of 3vdrA

query
sites
3vdrA

A

A

V

V

V

V

T

T

G
|
G

G

S

G
x
T

S

S

G
|
G

I
|
I

G

G

L

L

A

A

I

M

A

A

R

T

A

E

L

L

V

A

A

K

A

A

G

G

H

A

P

D

V

V

T

V

I

I

M

N

G

G

-
x
F

-

G

-

Q

-

P

R

E

N

D

A

I

E

E

R

R

L

E

A

R

S

S

A

T

A

L

D

E

-

S

E

K

I

F

G

G

A

V

K

K

A

A

-

Y

-

Y

V

L

P

N

C

A

D
|
D

I
x
L

A

S

D

D

A

A

A

Q

D

A

V

T

A

R

R

D

G

F

F

I

A

A

E

K

V

A

A

A

D

E

A

A

S

L

G

G

P

G

V

L

G

D

I

I

L

L

V

V

N

N

N
|
N

A
|
A

G
|
G

I

I

A
x
Q

P

H

A

T

A

A

P

P

F

I

A

E

K

E

S

F

S

P

D

V

A

D

D

K

W

W

R

N

Q

A

V

I

I

I

D

A

V
x
L

N
|
N

L

L

M

S

G

A

A

V

V

F

H

H

A

G

I

T

R

A

A

A

T

A

L

L

D

P

P

I

M

M

K

Q

A

K

M

Q

P

G

S

W

A

G

R

R

I

I

V

I

N

N

V

I

A

A

S
|
S

T

A

A
x
H

A

G

L

L

K

V

G

A

Y

S

A

V

Y

N

V
x
K

S

S

A

A

Y
|
Y

A

V

A

A

S

A

K
|
K

H

H

A

G

L

V

L

V

G

G

L

L

T

T

R

K

S

V

L

T

A

A

L

L

E

E

L

N

A

A

G

G

T

K

G

G

I

I

T

T

V

C

N

N

A

A

V

I

C

C

P

P

G
|
G

Y
x
W

A
x
V

D

R

T
|
T

E

P

I
x
L

V
|
V

R

E

E

K

S
x
Q

I

I

A

E

R

A

I
|
I

V

S

E

Q

K

Q

T

K

G

G

R

I

S

D

-

I

E

E

A

A

D

A

A

A

R

R

A

E

S

L

L

L

T

A

A

E

S

K

N

Q

P

P

Q

S

K

L

R

Q

L

F

I

V

D

T

P

P

E

E

E

Q

V

L

A

G

A

G

A

A

V

A

L

V

Y

F

L

L

V

S

S

S

D

A

A

A

A

A

R

D

S

Q

V

M

T

T

G

G

Q

T

A

T

I

L

A

S

V

L

A

D

G

G

G

G

active site: G15 (= G15), N114 (= N107), S142 (= S135), Y155 (= Y148), K159 (= K152), I200 (= I193)
binding (3R)-3-hydroxybutanoic acid: Q94 (≠ A87), H144 (≠ A137), K152 (≠ V145), Y155 (= Y148), W187 (≠ Y180), Q196 (≠ S189)
binding acetoacetic acid: Q94 (≠ A87), H144 (≠ A137), K152 (≠ V145), Y155 (= Y148), W187 (≠ Y180), Q196 (≠ S189)
binding nicotinamide-adenine-dinucleotide: G11 (= G11), T13 (≠ G13), I16 (= I16), F36 (vs. gap), D63 (= D56), L64 (≠ I57), N90 (= N83), A91 (= A84), G92 (= G85), L113 (≠ V106), K159 (= K152), G186 (= G179), V188 (≠ A181), T190 (= T183), L192 (≠ I185), V193 (= V186)
binding 1,4-dihydronicotinamide adenine dinucleotide: G11 (= G11), T13 (≠ G13), I16 (= I16), F36 (vs. gap), D63 (= D56), L64 (≠ I57), N90 (= N83), A91 (= A84), G92 (= G85), L113 (≠ V106), S142 (= S135), Y155 (= Y148), K159 (= K152), G186 (= G179), V188 (≠ A181), T190 (= T183), L192 (≠ I185), V193 (= V186)

Sites not aligning to the query:

3vdqA Crystal structure of alcaligenes faecalis d-3-hydroxybutyrate dehydrogenase in complex with NAD(+) and acetate (see paper)
40% identity, 96% coverage: 7:248/251 of query aligns to 7:256/260 of 3vdqA

query
sites
3vdqA

A

A

V

V

V

V

T

T

G
|
G

G

S

G

T

S
|
S

G
|
G

I
|
I

G

G

L

L

A

A

I

M

A

A

R

T

A

E

L

L

V

A

A

K

A

A

G

G

H

A

P

D

V

V

T

V

I

I

M

N

G

G

-
x
F

-

G

-

Q

-

P

R

E

N

D

A

I

E

E

R

R

L

E

A

R

S

S

A

T

A

L

D

E

-

S

E

K

I

F

G

G

A

V

K

K

A

A

-

Y

-

Y

V

L

P

N

C

A

D
|
D

I
x
L

A

S

D

D

A

A

A

Q

D

A

V

T

A

R

R

D

G

F

F

I

A

A

E

K

V

A

A

A

D

E

A

A

S

L

G

G

P

G

V

L

G

D

I

I

L

L

V

V

N

N

N
|
N

A
|
A

G
|
G

I

I

A
x
Q

P

H

A

T

A

A

P

P

F

I

A

E

K

E

S

F

S

P

D

V

A

D

D

K

W

W

R

N

Q

A

V

I

I

I

D

A

V
x
L

N
|
N

L

L

M

S

G

A

A

V

V

F

H

H

A

G

I

T

R

A

A

A

T

A

L

L

D

P

P

I

M

M

K

Q

A

K

M

Q

P

G

S

W

A

G

R

R

I

I

V

I

N

N

V
x
I

A

A

S
|
S

T

A

A
x
H

A

G

L

L

K

V

G

A

Y

S

A

V

Y

N

V
x
K

S

S

A

A

Y
|
Y

A

V

A

A

S

A

K
|
K

H

H

A

G

L

V

L

V

G

G

L

L

T

T

R

K

S

V

L

T

A

A

L

L

E

E

L

N

A

A

G

G

T

K

G

G

I

I

T

T

V

C

N

N

A

A

V

I

C

C

P
|
P

G
|
G

Y
x
W

A
x
V

D

R

T
|
T

E

P

I
x
L

V
|
V

R

E

E

K

S
x
Q

I

I

A

E

R

A

I
|
I

V

S

E

Q

K

Q

T

K

G

G

R

I

S

D

-

I

E

E

A

A

D

A

A

A

R

R

A

E

S

L

L

L

T

A

A

E

S

K

N

Q

P

P

Q

S

K

L

R

Q

L

F

I

V

D

T

P

P

E

E

E

Q

V

L

A

G

A

G

A

A

V

A

L

V

Y

F

L

L

V

S

S

S

D

A

A

A

A

A

R

D

S

Q

V

M

T

T

G

G

Q

T

A

T

I

L

A

S

V

L

A

D

G

G

G

G

active site: G15 (= G15), N114 (= N107), S142 (= S135), Y155 (= Y148), K159 (= K152), I200 (= I193)
binding acetate ion: Q94 (≠ A87), H144 (≠ A137), K152 (≠ V145), W187 (≠ Y180), L192 (≠ I185), Q196 (≠ S189)
binding nicotinamide-adenine-dinucleotide: G11 (= G11), S14 (= S14), I16 (= I16), F36 (vs. gap), D63 (= D56), L64 (≠ I57), N90 (= N83), A91 (= A84), G92 (= G85), L113 (≠ V106), I140 (≠ V133), S142 (= S135), Y155 (= Y148), K159 (= K152), P185 (= P178), G186 (= G179), W187 (≠ Y180), V188 (≠ A181), T190 (= T183), L192 (≠ I185), V193 (= V186)

7tzpG Crystal structure of putataive short-chain dehydrogenase/reductase (fabg) from klebsiella pneumoniae subsp. Pneumoniae ntuh-k2044 in complex with nadh (see paper)
38% identity, 98% coverage: 7:251/251 of query aligns to 11:247/247 of 7tzpG

query
sites
7tzpG

A

A

V

I

V

V

T

T

G
|
G

G

A

G

A

S
x
R

G
|
G

I
|
I

G

G

L

F

A

G

I

I

A

A

R

Q

A

V

L

L

V

A

A

R

A

E

G

G

H

A

P

R

V

V

T

I

I

I

M

A

G
x
D

R
|
R

N

D

A

A

E

H

R

G

L

E

A

A

S

A

A

A

A

A

D

S

-

L

-

R

E

E

I

S

G

G

A

A

K

Q

A

A

-

L

-

F

V

I

P

S

C
|
C

D

N

I
|
I

A

A

D

E

A

K

A

T

D

Q

V

V

A

E

R

A

G

L

F

F

A

S

E

Q

V

A

A

E

D

E

A

A

S

F

G

G

P

P

V

V

G

D

I

I

L

L

V

V

N

N

N
|
N

A

A

G
|
G

I
|
I

A

N

P

R

A

D

A

A

P

M

F

L

A

H

K

K

S

L

S

T

D

E

A

A

D

D

W

W

R

D

Q

T

V

V

I

I

D

D

V
|
V

N

N

L

L

M

K

G

G

A

T

V

F

H

L

A

C

I

M

R

Q

A

Q

T

A

L

A

D

I

P

R

M

M

K

R

A

E

M

R

P

G

S

A

A

G

R

R

I

I

V

I

N

N

V

I

A

A

S

S

T

A

A

S

A

W

L

L

K

-

G

G

Y

N

A

V

Y

G

V

Q

S

T

A

N

Y
|
Y

A

S

A

A

S

S

K
|
K

H

A

A

G

L

V

L

V

G

G

L

M

T

T

R

K

S

T

L

A

A

C

L

R

E

E

L

L

A

A

G

K

T

K

G

G

I

V

T

T

V

V

N

N

A

A

V

I

C

C

P

P

G

G

Y

F

A
x
I

D

D

T
|
T

E

D

I

M

V
x
T

R

R

-

G

-

V

-

P

E

E

S

N

I

V

A

W

R

Q

I

I

V

-

E

-

K

-

T

-

G

-

R

-

S

-

E

-

A

-

D

-

A

-

R

-

A

-

S

-

L

M

T

V

A

S

S

K

N

I

P

P

Q

A

K

G

R

Y

L

A

I

G

D

E

P

A

E

K

E

D

V

V

A

G

A

E

A

C

V

V

L

A

Y

F

L

L

V

A

S

S

D

D

A

G

A

A

R

R

S

Y

V

I

T

N

G

G

Q

E

A

V

I

I

A

N

V

V

A

G

G

G

G

G

E

M

V

V

M

L

binding 1,4-dihydronicotinamide adenine dinucleotide: G15 (= G11), R18 (≠ S14), G19 (= G15), I20 (= I16), D39 (≠ G35), R40 (= R36), C63 (= C55), I65 (= I57), N91 (= N83), G93 (= G85), I94 (= I86), V114 (= V106), Y155 (= Y148), K159 (= K152), I188 (≠ A181), T190 (= T183), T193 (≠ V186)

2ztlA Closed conformation of d-3-hydroxybutyrate dehydrogenase complexed with NAD+ and l-3-hydroxybutyrate (see paper)
37% identity, 96% coverage: 7:248/251 of query aligns to 7:256/260 of 2ztlA

query
sites
2ztlA

A

A

V

V

V

V

T

T

G
|
G

G

S

G

T

S

S

G
|
G

I
|
I

G

G

L

L

A

G

I

I

A

A

R

T

A

A

L

L

V

A

A

A

A

Q

G

G

H

A

P

D

V

I

T

V

I

L

M

N

G

G

R
x
F

-

G

N

D

A

A

E

A

R

E

L

I

A

E

S

K

A

V

A

R

D

A

E

G

I

L

G

A

A

A

K

Q

A

H

V

G

P

V

C

K

D

V

I

L

A

Y

D

D

A

G

A

A

D

D

V
x
L

A

S

R

K

G

G

F

E

A

A

-

V

-

R

-

G

-

L

-

V

-

D

E

N

V

A

A

V

D

R

A

Q

S

M

G

G

P

R

V

I

G

D

I

I

L

L

V

V

N

N

N
|
N

A
|
A

G
|
G

I

I

A
x
Q

P

H

A

T

A

A

P

L

F

I

A

E

K

D

S

F

S

P

D

T

A

E

D

K

W

W

R

D

Q

A

V

I

I

L

D

A

V
x
L

N
|
N

L

L

M

S

G

A

A

V

V

F

H

H

A

G

I

T

R

A

A

A

T

A

L

L

D

P

P

H

M

M

K

K

A

K

M

Q

P

G

S

F

A

G

R

R

I

I

V

I

N

N

V

I

A

A

S
|
S

T

A

A
x
H

A

G

L

L

K

V

G

A

Y

S

A

A

Y

N

V
x
K

S

S

A

A

Y
|
Y

A

V

A

A

S

A

K
|
K

H

H

A

G

L

V

L

V

G

G

L

F

T

T

R

K

S

V

L

T

A

A

L

L

E

E

L

T

A

A

G

G

T

Q

G

G

I

I

T

T

V

A

N

N

A

A

V

I

C

C

P
|
P

G

G

Y
x
W

A
x
V

D

R

T
|
T

E

P

I

L

V
|
V

R

E

E

K

S
x
Q

I

I

A

S

R

A

I
x
L

V

A

E

E

K

K

T

N

G

G

-

V

R

D

S

Q

E

E

A

T

D

A

A

A

R

R

A

E

S

L

L

L

T

S

A

E

S

K

N

Q

P

P

Q

S

K

L

R

Q

L

F

I

V

D

T

P

P

E

E

E

Q

V

L

A

G

A

G

A

T

V

A

L

V

Y

F

L

L

V

A

S

S

D

D

A

A

A

A

R

A

S

Q

V

I

T

T

G

G

Q

T

A

T

I

V

A

S

V

V

A

D

G

G

G

G

active site: G15 (= G15), N114 (= N107), S142 (= S135), Y155 (= Y148), K159 (= K152), L200 (≠ I193)
binding (3s)-3-hydroxybutanoic acid: Q94 (≠ A87), S142 (= S135), H144 (≠ A137), K152 (≠ V145), Y155 (= Y148), Q196 (≠ S189)
binding nicotinamide-adenine-dinucleotide: G11 (= G11), G15 (= G15), I16 (= I16), F36 (≠ R36), L64 (≠ V63), N90 (= N83), A91 (= A84), G92 (= G85), L113 (≠ V106), Y155 (= Y148), K159 (= K152), P185 (= P178), W187 (≠ Y180), V188 (≠ A181), T190 (= T183), V193 (= V186)

1wmbA Crystal structure of NAD dependent d-3-hydroxybutylate dehydrogenase (see paper)
37% identity, 96% coverage: 7:248/251 of query aligns to 7:256/260 of 1wmbA

query
sites
1wmbA

A

A

V

V

V

V

T

T

G

G

G

S

G

T

S

S

G
|
G

I

I

G

G

L

L

A

G

I

I

A

A

R

T

A

A

L

L

V

A

A

A

A

Q

G

G

H

A

P

D

V

I

T

V

I

L

M

N

G

G

R

F

-

G

N

D

A

A

E

A

R

E

L

I

A

E

S

K

A

V

A

R

D

A

E

G

I

L

G

A

A

A

K

Q

A

H

V

G

P

V

C

K

D

V

I

L

A

Y

D

D

A

G

A

A

D

D

V

L

A

S

R

K

G

G

F

E

A

A

-

V

-

R

-

G

-

L

-

V

-

D

E

N

V

A

A

V

D

R

A

Q

S

M

G

G

P

R

V

I

G

D

I

I

L

L

V

V

N

N

N

N

A

A

G

G

I

I

A

Q

P

H

A

T

A

A

P

L

F

I

A

E

K

D

S

F

S

P

D

T

A

E

D

K

W

W

R

D

Q

A

V

I

I

L

D

A

V

L

N
|
N

L

L

M

S

G

A

A

V

V

F

H

H

A

G

I

T

R

A

A

A

T

A

L

L

D

P

P

H

M

M

K

K

A

K

M

Q

P

G

S

F

A

G

R

R

I

I

V

I

N

N

V

I

A

A

S
|
S

T

A

A

H

A

G

L

L

K

V

G

A

Y

S

A

A

Y

N

V

K

S

S

A

A

Y
|
Y

A

V

A

A

S

A

K
|
K

H

H

A

G

L

V

L

V

G

G

L

F

T

T

R

K

S

V

L

T

A

A

L

L

E

E

L

T

A

A

G

G

T

Q

G

G

I

I

T

T

V

A

N

N

A

A

V

I

C

C

P

P

G

G

Y

W

A

V

D

R

T

T

E

P

I

L

V

V

R

E

E

K

S

Q

I

I

A

S

R

A

I
x
L

V

A

E

E

K

K

T

N

G

G

-

V

R

D

S

Q

E

E

A

T

D

A

A

A

R

R

A

E

S

L

L

L

T

S

A

E

S

K

N

Q

P

P

Q

S

K

L

R

Q

L

F

I

V

D

T

P

P

E

E

E

Q

V

L

A

G

A

G

A

T

V

A

L

V

Y

F

L

L

V

A

S

S

D

D

A

A

A

A

R

A

S

Q

V

I

T

T

G

G

Q

T

A

T

I

V

A

S

V

V

A

D

G

G

G

G

active site: G15 (= G15), N114 (= N107), S142 (= S135), Y155 (= Y148), K159 (= K152), L200 (≠ I193)
binding cacodylate ion: S142 (= S135), Y155 (= Y148)

Sites not aligning to the query:

binding cacodylate ion: 257

5ovlA Crystal structure of maba bound to NADP+ from m. Smegmatis (see paper)
39% identity, 97% coverage: 8:251/251 of query aligns to 13:239/241 of 5ovlA

query
sites
5ovlA

V

L

V

V

T

T

G
|
G

G

G

G
x
N

S
x
R

G
|
G

I
|
I

G

G

L

L

A

A

I

I

A

A

R

R

A

R

L

L

V

A

A

A

A

D

G

G

H

H

P

K

V

V

T

A

I

V

M

T

G

H

R
|
R

N

G

A

S

E

-

R

-

L

-

A

-

S

G

A

A

A

P

D

D

E

D

I

L

G

-

A

-

K

F

A

G

V

V

P

Q

C

C

D
|
D

I
x
V

A

T

D

D

A

S

A

A

D

A

V

V

A

D

R

R

G

A

F

F

A

K

E

E

V

V

A

E

D

E

A

H

S

Q

G

G

P

P

V

V

G

E

I

V

L

L

V

V

N

A

N
|
N

A
|
A

G

G

I
|
I

A

S

P

K

A

D

A

A

P

F

F

L

A

M

K

R

S

M

S

T

D

E

A

E

D

R

W

F

R

E

Q

E

V

V

I

I

D

N

V
x
T

N

N

L

L

M

T

G

G

A

A

V

F

H

R

A