SitesBLAST

3uf0A Crystal structure of a putative NAD(p) dependent gluconate 5- dehydrogenase from beutenbergia cavernae(efi target efi-502044) with bound NADP (low occupancy)
40% identity, 95% coverage: 7:260/267 of query aligns to 3:248/249 of 3uf0A

query
sites
3uf0A

F

F

S

S

L

L

E

A

G

G

K

R

V

T

A

A

L

V

V

V

T

T

G
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G

A

A

S

G

Y
x
S

G
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G

I
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I

G

G

F

R

A

A

I

I

A

A

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A

G

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Y

A

A

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A

G

G

A

A

T

H

I

V

C

L

-

A

-

W

-

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-
x
R

-

T

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D

-

G

F

V

N

K

D

E

I

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N

A

Q

D

E

E

L

I

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D

K

G

G

G

M

G

A

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Y

-

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A

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E

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A

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V

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A

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x
D

G

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Y

-

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x
L

C

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D

D

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T

E

N

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E

A

P

A

A

N

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A

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E

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E

-

V

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G

-

T

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L

L

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V

N

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N
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N

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G

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I

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P

M

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E

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D

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W

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R

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E

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V

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L

D

T

I

V

D

N

L

L

N

D

A

A

P

A

F

W

I

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V

L

S

S

K

R

A

S

V

F

L

G

P

T

A

A

M

M

M

L

K

A

K

H

G

G

H

S

G

G

K

R

I

I

I

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N

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I
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I

C
x
A

S
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S

M

M

M

L

S

S

E

F

L

Q

G

G

R

G

E

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T

N

V
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V

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A

A

A

Y
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Y

A

A

A

S

K
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K

G

H

G

A

L

V

K

V

M

G

L

L

T

T

R

R

N

A

I

L

C

A

S

S

E

E

Y

W

G

A

E

G

Y

R

N

G

I

V

Q

G

C

V

N

N

G

A

I

L

G

A

P
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P

G
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G

Y

Y

I
x
V

A

V

T
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T

P

A

Q
x
N

T
|
T

A

A

P

A

L

L

R

R

E

-

K

-

Q

-

A

A

D

D

G

D

S

E

R

R

H

A

P

-

F

-

D

-

S

A

F

E

I

I

C

T

A

A

K

R

T

I

P

P

A

A

G

G

R

R

W

W

L

A

D

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P

P

E

E

E

D

L

M

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V

G

G

P

P

A

A

V

V

F

F

L

L

A

A

S

S

E

D

A

A

S

A

N

S

A

Y

V

V

N

H

G

G

H

Q

I

V

L

L

Y

A

V

V

D

D

G

G

I

W

L

L

A

A

active site: G18 (= G22), S141 (= S147), V151 (= V157), Y154 (= Y160), K158 (= K164)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G14 (= G18), S17 (≠ Y21), G18 (= G22), I19 (= I23), R39 (vs. gap), D63 (≠ H63), L64 (≠ V66), N89 (= N95), G91 (= G97), I92 (= I98), I139 (= I145), A140 (≠ C146), S141 (= S147), Y154 (= Y160), K158 (= K164), P184 (= P190), G185 (= G191), V187 (≠ I193), T189 (= T195), N191 (≠ Q197), T192 (= T198)

1vl8B Crystal structure of gluconate 5-dehydrogenase (tm0441) from thermotoga maritima at 2.07 a resolution
37% identity, 95% coverage: 7:260/267 of query aligns to 2:251/252 of 1vl8B

query
sites
1vl8B

F

F

S

D

L

L

E

R

G

G

K

R

V

V

A

A

L

L

V

V

T

T

G
|
G

A

G

S

S

Y
x
R

G
|
G

I
x
L

G

G

F

F

A

G

I

I

A

A

S

Q

A

G

Y

L

A

A

E

E

Q

A

G

G

A

C

T

S

I

V

C

V

F

V

N

A

D
x
S

I
x
R

N

N

Q

L

E

E

L

E

V

A

D

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E

G

A

M

A

A

Q

A

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L

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T

A

E

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K

-

Y

G

G

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V

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E

A

T

H

M

G

A

Y

F

V

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C
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C

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D

V
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V

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S

N

N

E

Y

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E

A

E

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K

A

K

M

L

V

L

A

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A

I

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E

K

K

E

E

K

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F

G

G

T

K

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L

D

D

I

T

L

V

V

V

N

N

N
x
A

A
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A

G
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G

I
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I

I

N

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R

V

H

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P

M

A

H

E

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M

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P

A

L

A

D

D

E

F

F

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I

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I
x
V

D

N

L

L

N

F

A

G

P

T

F

Y

I

Y

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C

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A

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L

M

L

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K

S

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D

H

N

G

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I

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T

M

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S

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E

E

L

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M

E

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N

V
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I

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Y

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K

G

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M

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L

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K

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E

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W

G

G

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Y

N

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N

N

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P

G
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G

Y

W

I
x
Y

A

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T

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K

Q
x
M

T
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T

A

-

P

-

L

-

R

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E

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K

-

Q

E

A

A

D

V

G

F

S

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P

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K

D

L

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Y

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A

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K

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I

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P

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L

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G

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P

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D

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K

G

G

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A

A

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V

F

F

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L

A

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E

A

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S

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K

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Y

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D

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G

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A

A

active site: G17 (= G22), S143 (= S147), I154 (≠ V157), Y157 (= Y160), K161 (= K164)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G13 (= G18), R16 (≠ Y21), G17 (= G22), L18 (≠ I23), S37 (≠ D42), R38 (≠ I43), C63 (= C67), D64 (= D68), V65 (= V69), A91 (≠ N95), A92 (= A96), G93 (= G97), I94 (= I98), V114 (≠ I118), I141 (= I145), S143 (= S147), Y157 (= Y160), K161 (= K164), P187 (= P190), G188 (= G191), Y190 (≠ I193), T192 (= T195), M194 (≠ Q197), T195 (= T198)

3op4A Crystal structure of putative 3-ketoacyl-(acyl-carrier-protein) reductase from vibrio cholerae o1 biovar eltor str. N16961 in complex with NADP+ (see paper)
38% identity, 94% coverage: 7:258/267 of query aligns to 4:244/247 of 3op4A

query
sites
3op4A

F

M

S

N

L

L

E

E

G

G

K

K

V

V

A

A

L

L

V

V

T

T

G
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G

A

A

S
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S

Y
x
R

G

G

I
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I

G

G

F

K

A

A

I

I

A

A

S

E

A

L

Y

L

A

A

E

E

Q

R

G

G

A

A

T

K

I

V

C

-

F

-

N

-

D

-

I

I

N

G

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L
x
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G

M

A

A

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A

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D

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Y

K

L

G

G

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N

A

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G

G

Y

M

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x
N

V
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V

T

T

N

N

E

P

P

E

A

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E

A

A

M

V

V

L

A

K

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A

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K

D

E

E

V

F

G

G

T

G

I

V

D

D

I

I

L

L

V

V

N

N

N
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N

A
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A

G

G

I
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I

I

T

R

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V

N

P

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M

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A

E

D

E

F

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E

I

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D

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L

L

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F

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K

A

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M

M

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G

G

K

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I

N

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M

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M

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A

G

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N

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N

N

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x
M

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A

L

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N

E

D

K

E

Q

Q

A

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D

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G

A

S

T

R

-

H

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P

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F

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D

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S

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F

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I

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C

L

A

A

K

Q

T

V

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P

A

A

G

G

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R

W

L

L

G

D

D

P

P

E

R

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L

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G

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P

A

A

V

V

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F

F

L

L

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A

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S

E

P

A

E

S

A

N

A

A

Y

V

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T

G

G

H

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L

Y

H

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D

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G

G

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M

binding nadp nicotinamide-adenine-dinucleotide phosphate: G15 (= G18), S17 (= S20), R18 (≠ Y21), I20 (= I23), T40 (≠ L47), N62 (≠ D68), V63 (= V69), N89 (= N95), A90 (= A96), I92 (= I98), V139 (≠ I145), S141 (= S147), Y154 (= Y160), K158 (= K164), P184 (= P190), G185 (= G191), I187 (= I193), T189 (= T195), M191 (≠ Q197)

7pcsB Structure of the heterotetrameric sdr family member bbscd (see paper)
35% identity, 96% coverage: 9:263/267 of query aligns to 2:247/247 of 7pcsB

query
sites
7pcsB

L

I

E

Q

G

N

K

R

V

V

A

A

L

L

V

I

T

T

G
|
G

A

S

S

A

Y

S

G

G

I
x
M

G

G

F

K

A

Q

I

T

A

A

S

L

A

R

Y

F

A

A

E

E

Q

Q

G

G

A

A

T

A

I

V

C

V

F

I

N

N

D
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D

I
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I

N

D

Q

A

E

E

L

K

V

V

D

R

K

A

G

T

M

V

A

D

A

E

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F

T

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A

A

K

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G

G

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H

K

R

A

V

H

L

G

G

Y

A

V

V

C

A

D

D

V
x
I

T

G

N

N

E

K

P

A

A

A

V

V

Q

D

A

G

M

M

V

V

A

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T

Q

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E

I

K

D

E

A

V

F

G

G

T

R

I

I

D

D

I

I

L

L

V

V

N

N

N
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N

A

A

G
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G

I

M

I

E

R

R

R

A

V

G

P

A

M

L

H

R

E

K

M

L

E

S

A

E

A

A

D

D

F

W

R

D

R

V

V

T

I

I

D

N

I

V

D

N

L

L

N

K

A

G

P

T

F

F

I

L

V

C

S

T

K

Q

A

A

V

V

L

H

P

G

A

H

M

M

M

V

K

E

K

N

G

K

H

H

G

G

K

R

I

I

I

V

N

N

I
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I

C

A

S
|
S

M

-

M

R

S

A

E

W

L

L

G

G

R

G

E

A

T

G

V

Q

S

T

A

P

Y
|
Y

A

S

A

A

K
|
K

G

A

G

G

L

V

K

V

M

G

L

M

T

T

R

R

N

A

I

L

C

A

S

I

E

E

Y

L

G

G

E

R

Y

A

N

G

I

I

Q

T

C

V

N

N

G

C

I

V

G

A

P

P

G

G

Y

L

I
|
I

A

H

T

T

P

P

Q

M

T

W

A

D

P

E

L

L

R

P

E

E

K

K

Q

D

A

-

D

-

G

-

S

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R

-

H

-

P

-

F

-

D

Q

S

Q

F

F

I

L

C

L

A

S

K

R

T

Q

P

P

A

T

G

G

R

K

W

L

L

G

D

E

P

P

E

D

L

I

T

A

G

N

P

T

A

L

V

L

F

F

L

L

A

A

S

D

E

D

A

D

S

S

N

G

A

F

V

V

N

T

G

G

H

Q

I

V

L

L

Y

Y

V

V

D

C

G

G

I

R

L

S

A

L

Y

F

I

A

G

G

binding nicotinamide-adenine-dinucleotide: G11 (= G18), M16 (≠ I23), D35 (= D42), I36 (= I43), I62 (≠ V69), N88 (= N95), G90 (= G97), I138 (= I145), S140 (= S147), Y152 (= Y160), K156 (= K164), I185 (= I193)

Q9KJF1 (2S)-[(R)-hydroxy(phenyl)methyl]succinyl-CoA dehydrogenase subunit BbsD; (S,R)-2-(alpha-hydroxybenzyl)succinyl-CoA dehydrogenase subunit BbsD; EC 1.1.1.429 from Thauera aromatica (see 2 papers)
35% identity, 96% coverage: 7:263/267 of query aligns to 1:248/248 of Q9KJF1

query
sites
Q9KJF1

F
x
M

S

G

L

I

E

Q

G

N

K

R

V

V

A

A

L

L

V

I

T

T

G

G

A

S

S

A

Y
x
S

G

G

I

M

G

G

F

K

A

Q

I

T

A

A

S

L

A

R

Y

F

A

A

E

E

Q

Q

G

G

A

A

T

A

I

V

C

V

F

I

N

N

D
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D

I

I

N

D

Q

A

E

E

L

K

V

V

D

R

K

A

G

T

M

V

A

D

A

E

Y

F

T

S

A

A

K

R

G

G

I

H

K

R

A

V

H

L

G

G

Y

A

V

V

C

A

D
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D

V
x
I

T

G

N

N

E

K

P

A

A

A

V

V

Q

D

A

G

M

M

V

V

A

K

T

Q

I

T

E

I

K

D

E

A

V

F

G

G

T

R

I

I

D

D

I

I

L

L

V

V

N

N

N
|
N

A

A

G

G

I

M

I

E

R

R

R

A

V

G

P

A

M

L

H

R

E

K

M

L

E

S

A

E

A

A

D

D

F

W

R

D

R

V

V

T

I

I

D

N

I

V

D

N

L

L

N

K

A

G

P

T

F

F

I

L

V

C

S

T

K

Q

A

A

V

V

L

H

P

G

A

H

M

M

M

V

K

E

K

N

G

K

H

H

G

G

K

R

I

I

I

V

N

N

I

I

C

A

S

S

M

-

M

R

S

A

E

W

L

L

G

G

R

G

E

A

T

G

V

Q

S

T

A

P

Y
|
Y

A

S

A

A

K
|
K

G

A

G

G

L

V

K

V

M

G

L

M

T

T

R

R

N

A

I

L

C

A

S

I

E

E

Y

L

G

G

E

R

Y

A

N

G

I

I

Q

T

C

V

N

N

G

C

I

V

G

A

P

P

G

G

Y

L

I

I

A

H

T

T

P

P

Q

M

T

W

A

D

P

E

L

L

R

P

E

E

K

K

Q

D

A

-

D

-

G

-

S

-

R

-

H

-

P

-

F

-

D

Q

S

Q

F

F

I

L

C

L

A

S

K

R

T

Q

P

P

A

T

G

G

R

K

W

L

L

G

D

E

P

P

E

D

L

I

T

A

G

N

P

T

A

L

V

L

F

F

L

L

A

A

S

D

E

D

A

D

S

S

N

G

A

F

V

V

N

T

G

G

H

Q

I

V

L

L

Y

Y

V

V

D

C

G

G

I

R

L

S

A

L

Y

F

I

A

G

G

M1 (≠ F7) modified: Initiator methionine, Removed
S15 (≠ Y21) binding NAD(+)
D36 (= D42) binding NAD(+)
D62 (= D68) binding NAD(+)
I63 (≠ V69) binding NAD(+)
N89 (= N95) binding NAD(+)
Y153 (= Y160) binding NAD(+)
K157 (= K164) binding NAD(+)

6t77A Crystal structure of klebsiella pneumoniae fabg(NADPH-dependent) NADP- complex at 1.75 a resolution (see paper)
36% identity, 94% coverage: 7:258/267 of query aligns to 1:241/244 of 6t77A

query
sites
6t77A

F

M

S

S

L

F

E

E

G

G

K

K

V

I

A

A

L

L

V

V

T

T

G
|
G

A

A

S
|
S

Y
x
R

G
|
G

I

I

G

G

F

R

A

A

I

I

A

A

S

E

A

T

Y

L

A

V

E

A

Q

R

G

G

A

A

T

K

I

V

C

-

F

-

N

-

D

-

I

I

N

G

Q

T

E

A

L
x
T

V

S

D

E

K

S

G

G

M

A

A

Q

A

A

Y

I

T

S

A

D

-

Y

K

L

G

G

I

A

K

N

A

G

H

K

G

G

Y

L

V

M

C
x
L

D
x
N

V
|
V

T

T

N

D

E

P

P

A

A

S

V

I

Q

E

A

S

M

V

V

L

A

E

T

N

I

V

E

R

K

A

E

E

V

F

G

G

T

E

I

V

D

D

I

I

L

L

V

V

N

N

A
|
A

G
|
G

I
|
I

I

T

R

R

R

D

V

N

P

L

M

L

H

M

E

R

M

M

E

K

A

D

D

E

F

W

R

N

R

D

V

I

I

I

D

E

I

T

D

N

L

L

N

S

A

S

P

V

F

F

I

R

V

L

S

S

K

K

A

A

V

V

L

M

P

R

A

A

M

M

K

K

G

R

H

H

G

G

K

R

I

I

N

T

I

I

C

G

S
|
S

M

V

S

G

E

T

L

M

G

G

R

N

E

A

T

G

V

Q

S

A

A

N

Y
|
Y

A

A

K

K

G

A

G

G

L

L

K

I

M

G

L

F

T

S

R

K

N

S

I

L

C

A

S

R

E

E

Y

V

G

A

E

S

Y

R

N

G

I

I

Q

T

C

V

N

N

G

V

I

V

G

A

P

P

G

G

Y

F

I

I

A

E

T

T

P

D

Q

M

T

T

A

R

P

A

L

L

R

T

E

D

K

E

Q

Q

A

R

D

A

G

G

S

T

R

-

H

-

P

-

F

-

D

-

S

-

F

-

I

-

C

L

A

A

K

A

T

V

P

P

A

A

G

G

R

R

W

L

L

G

D

T

P

P

E

N

E

E

L

I

T

A

G

S

P

A

A

V

V

A

F

F

L

L

A

A

S

S

E

D

A

E

S

A

N

S

A

Y

V

I

N

T

G

G

H

E

I

T

L

L

Y

H

V

V

D

N

G

G

I

M

active site: G16 (= G22), S138 (= S147), Y151 (= Y160)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G12 (= G18), S14 (= S20), R15 (≠ Y21), T37 (≠ L47), L58 (≠ C67), N59 (≠ D68), V60 (= V69), A87 (= A96), G88 (= G97), I89 (= I98)

P0AEK2 3-oxoacyl-[acyl-carrier-protein] reductase FabG; 3-ketoacyl-acyl carrier protein reductase; Beta-Ketoacyl-acyl carrier protein reductase; Beta-ketoacyl-ACP reductase; EC 1.1.1.100 from Escherichia coli (strain K12) (see 2 papers)
37% identity, 95% coverage: 5:258/267 of query aligns to 1:241/244 of P0AEK2

query
sites
P0AEK2

L

M

N

N

F

F

S

-

L

-

E

E

G

G

K

K

V

I

A

A

L

L

V

V

T

T

G
|
G

A
|
A

S
|
S

Y
x
R

G

G

I

I

G

G

F

R

A

A

I

I

A

A

S

E

A

T

Y

L

A

A

E

A

Q

R

G

G

A

A

T

K

I

V

C

-

F

-

N

-

D

-

I

I

N

G

Q

T

E

A

L
x
T

V

S

D

E

K

N

G

G

M

A

A

Q

A

A

Y

I

T

S

A

D

-

Y

K

L

G

G

I

A

K

N

A

G

H

K

G

G

Y

L

V

M

C

L

D
x
N

V
|
V

T

T

N

D

E

P

P

A

A

S

V

I

Q

E

A

S

M

V

V

L

A

E

T

K

I

I

E

R

K

A

E

E

V

F

G

G

T

E

I

V

D

D

I

I

L

L

V

V

N

N

N
|
N

A

A

G

G

I

I

I

T

R

R

R

D

V

N

P

L

M

L

H

M

E

R

M

M

E

K

A

D

A

E

D

E

F

W

R

N

R

D

V

I

I

I

D

E

I

T

D

N

L

L

N

S

A

S

P

V

F

F

I

R

V

L

S

S

K

K

A

A

V

V

L

M

P

R

A

A

M

M

K

K

G

R

H

H

G

G

K

R

I

I

N

T

I

I

C

G

S

S

M

V

S

G

E

T

L

M

G

G

R

N

E

G

T

G

V

Q

S

A

A

N

Y
|
Y

A
|
A

K
|
K

G

A

G

G

L

L

K

I

M

G

L

F

T

S

R

K

N

S

I

L

C

A

S

R

E

E

Y

V

G

A

E

S

Y

R

N

G

I

I

Q

T

C

V

N

N

G

V

I

V

G

A

P

P

G

G

Y

F

I
|
I

A

E

T

T

P

D

Q

M

T

T

A

R

P

A

L

L

R

S

E

D

K

D

Q

Q

A

R

D

A

G

G

S

-

R

-

H

-

P

-

F

-

D

-

S

-

F

-

I

I

C

L

A

A

K

Q

T

V

P

P

A

A

G

G

R

R

W

L

L

G

D

G

P

A

E

Q

E

E

L

I

T

A

G

N

P

A

A

V

V

A

F

F

L

L

A

A

S

S

E

D

A

E

S

A

N

A

A

Y

V

I

N

T

G

G

H
x
E

I

T

L

L

Y

H

V

V

D

N

G

G

I

M

GASR 12:15 (≠ GASY 18:21) binding NADP(+)
T37 (≠ L47) binding NADP(+)
NV 59:60 (≠ DV 68:69) binding NADP(+)
N86 (= N95) binding NADP(+)
Y151 (= Y160) mutation to F: Defect in the affinity for NADPH.
YAAAK 151:155 (= YAAAK 160:164) binding NADP(+)
A154 (= A163) mutation to T: Decreases in the thermolability of the reductase; when associated with K-233.
K155 (= K164) mutation to A: Defect in the affinity for NADPH.
I184 (= I193) binding NADP(+)
E233 (≠ H250) mutation to K: Decreases in the thermolability of the reductase; when associated with T-154.

4za2D Crystal structure of pectobacterium carotovorum 2-keto-3-deoxy-d- gluconate dehydrogenase complexed with NAD+ (see paper)
38% identity, 96% coverage: 6:260/267 of query aligns to 5:246/247 of 4za2D

query
sites
4za2D

N

S

F

F

S

D

L

L

E

Q

G

G

K

K

V

V

A

A

L

L

V

I

T

T

G
|
G

A

C

S
x
D

Y

T

G

G

I
x
L

G

G

F

Q

A

G

I

M

A

A

S

I

A

G

Y

L

A

A

E

Q

Q

A

G

G

A

C

T

D

I

I

C

V

F

G

N

V

D

N

I
|
I

N

V

Q

E

-

P

-

K

E

D

L

T

V

I

D

E

K

K

G

-

M

-

A

-

Y

V

T

T

A

A

K

L

G

G

I

R

K

R

A

F

H

L

G

S

Y

L

V

T

C

A

D
|
D

V
x
M

T

S

N

N

E

V

P

S

A

G

V

H

Q

A

A

E

M

L

V

V

A

E

T

K

I

A

E

V

K

A

E

E

V

F

G

G

T

H

I

V

D

D

I

I

L

L

V

V

N

N

N
|
N

A
|
A

G
|
G

I

I

R

R

V

E

P

D

M

A

H

I

E

E

M

F

E

S

A

E

A

K

D

N

F

W

R

D

V

V

I

M

D

N

I
x
L

D

N

L

I

N

K

A

S

P

V

F

F

I

F

V

M

S

S

K

Q

A

T

V

V

L

A

P

R

A

Q

M

F

M

I

K

K

K

Q

G

G

H

K

G

G

-

G

K

K

I

I

N

N

I
|
I

C

A

S
|
S

M

M

M

L

S

S

E

F

L

Q

G

G

R

G

E

I

T

R

V

V

S

P

A

S

Y
|
Y

A

T

A

A

A

S

K
|
K

G

S

G

A

L

V

K

M

M

G

L

V

T

T

R

R

N

L

I

M

C

A

S

N

E

E

Y

W

G

A

E

K

Y

H

N

G

I

I

Q

N

C

V

N

N

G

A

I

I

G

A

P

P

G
|
G

Y

Y

I
x
M

A

A

T
|
T

P

N

Q
x
N

T

T

A

Q

P

E

L

-

R

R

E

S

K

K

Q

E

A

-

D

-

G

-

S

-

R

-

H

-

P

-

F

-

D

-

S

-

F

-

I

I

C

L

A

D

K

R

T

I

P

P

A

A

G

G

R

R

W

W

L

G

D

L

P

P

E

Q

E

D

L

L

T

M

G

G

P

P

A

S

V

V

F

F

L

L

A

A

S

S

E

S

A

A

S

S

N

D

A

Y

V

I

N

N

G

G

H

Y

I

T

L

I

Y

A

V

V

D

D

G

G

I

W

L

L

A

A

binding nicotinamide-adenine-dinucleotide: G17 (= G18), D19 (≠ S20), L22 (≠ I23), I42 (= I43), D65 (= D68), M66 (≠ V69), N92 (= N95), A93 (= A96), G94 (= G97), L115 (≠ I118), I143 (= I145), S145 (= S147), Y158 (= Y160), K162 (= K164), G189 (= G191), M191 (≠ I193), T193 (= T195), N195 (≠ Q197)

1q7bA The structure of betaketoacyl-[acp] reductase from e. Coli in complex with NADP+ (see paper)
37% identity, 94% coverage: 8:258/267 of query aligns to 1:240/243 of 1q7bA

query
sites
1q7bA

S

N

L

F

E

E

G

G

K

K

V

I

A

A

L

L

V

V

T

T

G
|
G

A

A

S
|
S

Y
x
R

G
|
G

I

I

G

G

F

R

A

A

I

I

A

A

S

E

A

T

Y

L

A

A

E

A

Q

R

G

G

A

A

T

K

I

V

C

-

F

-

N

-

D

-

I

I

N

G

Q

T

E

A

L
x
T

V

S

D

E

K

N

G

G

M

A

A

Q

A

A

Y

I

T

S

A

D

-

Y

K

L

G

G

I

A

K

N

A

G

H

K

G

G

Y

L

V

M

C

L

D
x
N

V
|
V

T

T

N

D

E

P

P

A

A

S

V

I

Q

E

A

S

M

V

V

L

A

E

T

K

I

I

E

R

K

A

E

E

V

F

G

G

T

E

I

V

D

D

I

I

L

L

V

V

N

N

N
|
N

A
|
A

G
|
G

I
|
I

I

T

R

R

R

D

V

N

P

L

M

L

H

M

E

R

M

M

E

K

A

D

A

E

D
x
E

F

W

R

N

R

D

V

I

I

I

D

E

I

T

D

N

L

L

N

S

A

S

P

V

F

F

I

R

V

L

S

S

K

K

A

A

V

V

L

M

P

R

A

A

M

M

K

K

G

R

H

H

G

G

K

R

I

I

N

T

I

I

C

G

S
|
S

M

V

S

G

E

T

L

M

G

G

R

N

E

G

T

G

V
x
Q

S

A

A

N

Y
|
Y

A

A

K
|
K

G

A

G

G

L

L

K

I

M

G

L

F

T

S

R

K

N

S

I

L

C

A

S

R

E

E

Y

V

G

A

E

S

Y

R

N

G

I

I

Q

T

C

V

N

N

G

V

I

V

G

A

P
|
P

G
|
G

Y

F

I
|
I

A

E

T

T

P

D

Q

M

T

T

A

R

P

A

L

L

R

S

E

D

K

D

Q

Q

A

R

D

A

G

G

S

-

R

-

H

-

P

-

F

-

D

-

S

-

F

-

I

I

C

L

A

A

K

Q

T

V

P

P

A

A

G

G

R

R

W

L

L

G

D

G

P

A

E

Q

E

E

L

I

T

A

G

N

P

A

A

V

V

A

F

F

L

L

A

A

S

S

E

D

A

E

S

A

N

A

A

Y

V

I

N

T

G

G

H
x
E

I
x
T

L

L

Y

H

V

V

D

N

G

G

I

M

active site: G15 (= G22), E101 (≠ D111), S137 (= S147), Q147 (≠ V157), Y150 (= Y160), K154 (= K164)
binding calcium ion: E232 (≠ H250), T233 (≠ I251)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G11 (= G18), S13 (= S20), R14 (≠ Y21), T36 (≠ L47), N58 (≠ D68), V59 (= V69), N85 (= N95), A86 (= A96), G87 (= G97), I88 (= I98), S137 (= S147), Y150 (= Y160), K154 (= K164), P180 (= P190), G181 (= G191), I183 (= I193)

4nbuB Crystal structure of fabg from bacillus sp (see paper)
35% identity, 94% coverage: 9:259/267 of query aligns to 5:243/244 of 4nbuB

query
sites
4nbuB

L

L

E

Q

G

D

K

K

V

V

A

A

L

I

V

I

T

T

G
|
G

A

A

S

A

Y
x
N

G
|
G

I
|
I

G

G

F

L

A

E

I

A

A

A

S

R

A

V

Y

F

A

M

E

K

Q

E

G

G

A

A

T

K

I

V

C

V

F

I

N

A

D
|
D

I
x
F

N

N

Q

E

E

-

L

-

V

-

D

-

K

-

G

-

M

-

A

-

A

A

Y

A

T

G

A

K

K

E

G

A

I

V

K

E

A

A

H

N

-

P

G

G

Y

V

V

V

-

F

-

I

-

R

C
x
V

D
|
D

V
|
V

T

S

N

D

E

R

P

E

A

S

V

V

Q

H

A

R

M

L

V

V

A

E

T

N

I

V

E

A

K

E

E

R

V

F

G

G

T

K

I

I

D

D

I

I

L

L

V

I

N

N

N
|
N

A
|
A

G
|
G

I
|
I

I

T

R

R

R
x
D

V

S

P

M

M

L

H

S

E
x
K

M

M

E

T

A

V

A

D

D

Q

F

F

R

Q

V

V

I

I

D

N

I

V

D
x
N

L

L

N

T

A

G

P

V

F

F

I

H

V

C

S

T

K

Q

A

A

V

V

L

L

P

P

A

Y

M

M

M

A

K

E

K

Q

G

G

H

K

G

G

K

K

I

I

N

N

I
x
T

C

S

S
|
S

M

V

M

T

S

G

E

T

L

Y

G

G

R
x
N

E
x
V

T

G

V
x
Q

S

T

A

N

Y
|
Y

A

A

K
|
K

G

A

G

G

L

V

K

I

M

G

L

M

T

T

R

K

N

T

I

W

C

A

S

K

E

E

Y

L

G

A

E

R

Y

K

N

G

I

I

Q

N

C

V

N

N

G

A

I

V

G

A

P
|
P

G

G

Y
x
F

I
x
T

A

E

T
|
T

P

A

Q
x
M

T

V

A

A

P

E

L

V

R

P

E

E

K

K

Q

V

A

I

D

E

G
x
K

S

M

R

K

H

-

P

-

F

-

D

-

S

-

F

-

I

-

C

-

A

A

K

Q

T

V

P

P

A

M

G

G

R

R

W

L

L

G

D

K

P

P

E

E

E

D

L

I

T

A

G

N

P

A

A

Y

V

L

F

F

L

L

A

A

S

S

E

H

A

E

S

S

N

D

A

Y

V

V

N

N

G

G

H

H

I

V

L

L

Y

H

V

V

D

D

G

G

I

I

L

M

active site: G18 (= G22), N111 (≠ D119), S139 (= S147), Q149 (≠ V157), Y152 (= Y160), K156 (= K164)
binding acetoacetyl-coenzyme a: D93 (≠ R101), K98 (≠ E106), S139 (= S147), N146 (≠ R154), V147 (≠ E155), Q149 (≠ V157), Y152 (= Y160), F184 (≠ Y192), M189 (≠ Q197), K200 (≠ G208)
binding 1,4-dihydronicotinamide adenine dinucleotide: G14 (= G18), N17 (≠ Y21), G18 (= G22), I19 (= I23), D38 (= D42), F39 (≠ I43), V59 (≠ C67), D60 (= D68), V61 (= V69), N87 (= N95), A88 (= A96), G89 (= G97), I90 (= I98), T137 (≠ I145), S139 (= S147), Y152 (= Y160), K156 (= K164), P182 (= P190), F184 (≠ Y192), T185 (≠ I193), T187 (= T195), M189 (≠ Q197)

1q7cA The structure of betaketoacyl-[acp] reductase y151f mutant in complex with NADPH fragment (see paper)
37% identity, 94% coverage: 8:258/267 of query aligns to 1:240/243 of 1q7cA

query
sites
1q7cA

S

N

L

F

E

E

G

G

K

K

V

I

A

A

L

L

V

V

T

T

G
|
G

A

A

S
|
S

Y
x
R

G
|
G

I

I

G

G

F

R

A

A

I

I

A

A

S

E

A

T

Y

L

A

A

E

A

Q

R

G

G

A

A

T

K

I

V

C

-

F

-

N

-

D

-

I

I

N

G

Q

T

E
x
A

L
x
T

V

S

D

E

K

N

G

G

M

A

A

Q

A

A

Y

I

T

S

A

D

-

Y

K

L

G

G

I

A

K

N

A

G

H

K

G

G

Y

L

V

M

C
x
L

D
x
N

V
|
V

T

T

N

D

E

P

P

A

A

S

V

I

Q

E

A

S

M

V

V

L

A

E

T

K

I

I

E

R

K

A

E

E

V

F

G

G

T

E

I

V

D

D

I

I

L

L

V

V

N

N

A

A

G
|
G

I
|
I

I

T

R

R

R

D

V

N

P

L

M

L

H

M

E

R

M

M

E

K

A

D

A

E

D

E

F

W

R

N

R

D

V

I

I

I

D

E

I

T

D

N

L

L

N

S

A

S

P

V

F

F

I

R

V

L

S

S

K

K

A

A

V

V

L

M

P

R

A

A

M

M

K

K

G

R

H

H

G

G

K

R

I

I

N

T

I

I

C

G

S
|
S

M

V

S

G

E

T

L

M

G

G

R

N

E

G

T

G

V
x
Q

S

A

A

N

Y
x
F

A

A

K
|
K

G

A

G

G

L

L

K

I

M

G

L

F

T

S

R

K

N

S

I

L

C

A

S

R

E

E

Y

V

G

A

E

S

Y

R

N

G

I

I

Q

T

C

V

N

N

G

V

I

V

G

A

P

P

G

G

Y

F

I

I

A

E

T

T

P

D

Q

M

T

T

A

R

P

A

L

L

R

S

E

D

K

D

Q

Q

A

R

D

A

G

G

S

-

R

-

H

-

P

-

F

-

D

-

S

-

F

-

I

I

C

L

A

A

K

Q

T

V

P

P

A

A

G

G

R

R

W

L

L

G

D

G

P

A

E

Q

E

E

L

I

T

A

G

N

P

A

A

V

V

A

F

F

L

L

A

A

S

S

E

D

A

E

S

A

N

A

A

Y

V

I

N

T

G

G

H

E

I

T

L

L

Y

H

V

V

D

N

G

G

I

M

active site: G15 (= G22), S137 (= S147), Q147 (≠ V157), F150 (≠ Y160), K154 (= K164)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G11 (= G18), S13 (= S20), R14 (≠ Y21), A35 (≠ E46), T36 (≠ L47), L57 (≠ C67), N58 (≠ D68), V59 (= V69), G87 (= G97), I88 (= I98)

7emgB Carbonyl reductase variant 4 (r123c/l209p/f183y/v61k) from serratia marcescens complexed with NADP+ (see paper)
37% identity, 94% coverage: 8:258/267 of query aligns to 1:240/243 of 7emgB

query
sites
7emgB

S

S

L

F

E

E

G

G

K

K

V

I

A

V

L

L

V

V

T

T

G
|
G

A

A

S
|
S

Y
x
R

G

G

I

I

G

G

F

R

A

A

I

I

A

A

S

E

A

T

Y

F

A

V

E

A

Q

R

G

G

A

A

T

K

I

V

C

-

F

-

N

-

D

-

I

I

N

G

Q

T

E

A

L
x
T

V

S

D

E

K

S

G

G

M

A

A

E

A

A

Y

I

T

S

A

G

K

Y

-

L

G

G

I

A

K

N

A

G

H

K

G

G

Y

F

V

M

C

L

D
x
N

V
|
V

T

K

N

D

E

A

P

Q

A

S

V

I

Q

D

A

S

M

V

V

L

A

A

T

S

I

I

E

R

K

A

E

E

V

F

G

G

T

E

I

I

D

D

I

I

L

L

V

V

N

N

A

A

G

G

I
|
I

I

T

R

R

R

D

V

N

P

L

M

L

H

M

E

R

M

M

E

K

A

D

D

E

F

W

R

E

R

D

V

I

I

L

D

D

I

T

D

N

L

L

N

T

A

S

P

V

F

F

I

R

V

L

S

S

K

K

A

A

V

V

L

M

P

C

A

A

M

M

K

K

G

R

H

F

G

G

K

R

I

I

N

T

I

I

C

G

S

S

M

V

S

G

E

T

L

M

G

G

R

N

E

A

T

G

V

Q

S

A

A

N

Y

Y

A

A

K

K

G

A

G

G

L

L

K

I

M

G

L

F

T

S

R

K

N

S

I

L

C

A

S

R

E

E

Y

V

G

A

E

S

Y

R

N

G

I

I

Q

T

C

V

N

N

G

V

I

V

G

A

P

P

G

G

Y

Y

I

I

A

E

T

T

P

D

Q

M

T

T

A

R

P

A

L

L

R

T

E

D

K

D

Q

Q

A

R

D

A

G

G

S

-

R

-

H

-

P

-

F

-

D

-

S

-

F

-

I

I

C

L

A

S

K

S

T

V

P

P

A

A

G

N

R

R

W

P

L

G

D

D

P

A

E

K

E

E

L

I

T

A

G

S

P

A

A

V

V

A

F

F

L

L

A

A

S

S

E

D

A

E

S

A

N

G

A

Y

V

I

N

T

G

G

H

E

I

T

L

L

Y

H

V

V

D

N

G

G

I

M

binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G11 (= G18), S13 (= S20), R14 (≠ Y21), T36 (≠ L47), N58 (≠ D68), V59 (= V69), I88 (= I98)

6zzqA Crystal structure of (r)-3-hydroxybutyrate dehydrogenase from acinetobacter baumannii complexed with NAD+ and acetoacetate (see paper)
35% identity, 94% coverage: 9:260/267 of query aligns to 4:259/260 of 6zzqA

query
sites
6zzqA

L

L

E

D

G

G

K

K

V

V

A

A

L

F

V

I

T

T

G
|
G

A

S

S

A

Y
x
S

G
|
G

I
|
I

G

G

F

L

A

E

I

I

A

A

S

K

A

K

Y

F

A

A

E

Q

Q

E

G

G

A

A

T

K

I

V

C

V

F

I

N

S

D
|
D

I
x
M

N

N

Q

A

E

E

L

K

V

C

D

Q

K

E

G

T

M

A

A

N

A

S

Y

L

T

K

A

E

K

Q

G

G

I

F

K

D

A

A

H

L

G

S

Y

A

V

P

C

C

D
|
D

V
|
V

T

T

N

D

E

E

P

D

A

A

V

Y

Q

K

A

Q

M

A

V

I

A

E

T

L

I

T

E

Q

K

K

E

T

V

F

G

G

T

T

I

V

D

D

I

I

L

L

V

I

N

N

N
|
N

A
|
A

G
|
G

I

F

I
x
Q

R

H

R

V

V

A

P

P

M

I

H

E

E

E

M

F

E

P

A

T

A

A

D

V

F

F

R

Q

R

K

V

L

I

V

D

Q

I

V

D

M

L

L

N

T

A

G

P

A

F

F

I

I

V

G

S

I

K

K

A

H

V

V

L

L

P

P

A

I

M

M

M

K

K

A

K

Q

G

K

H

Y

G

G

K

R

I

I

N

N

I
x
M

C
x
A

S
|
S

M

I

M

N

S

G

E

L

L

I

G

G

R

F

E

A

T

G

V
x
K

S

A

A

G

Y
|
Y

A

N

A

S

A

A

K
|
K

G

H

G

G

L

V

K

I

M

G

L

L

T

T

R

K

N

V

I

A

C

A

S

L

E

E

Y

C

G

A

E

R

Y

D

N

G

I

I

Q

T

C

V

N

N

G

A

I

L

G

C

P

P

G

G

Y
|
Y

I
x
V

A

D

T
|
T

P

P

-

L

-

V

-

R

-

G

Q
|
Q

T

I

A

A

P

D

L

L

R

A

E

K

K

T

Q

R

A

N

D

V

G

S

S

L

R

D

H

S

P

A

F

L

D

E

S

D

F

V

I

I

C

L

A

A

K

M

T

V

P

P

A

Q

G

K

R

R

W

L

L

L

D

S

P

V

E

E

L

I

T

A

G

D

P

Y

A

A

V

I

F

F

L

L

A

A

S

S

E

S

A

K

S

A

N

G

A

G

V

V

N

T

G

G

H

Q

I

A

L

V

Y

V

V

M

D

D

G

G

I

Y

L

T

A

A

active site: G17 (= G22), S142 (= S147), Y155 (= Y160)
binding acetoacetic acid: Q94 (≠ I99), S142 (= S147), K152 (≠ V157), Y155 (= Y160), Q196 (= Q197)
binding nicotinamide-adenine-dinucleotide: G13 (= G18), S16 (≠ Y21), G17 (= G22), I18 (= I23), D37 (= D42), M38 (≠ I43), D63 (= D68), V64 (= V69), N90 (= N95), A91 (= A96), G92 (= G97), M140 (≠ I145), A141 (≠ C146), S142 (= S147), Y155 (= Y160), K159 (= K164), Y187 (= Y192), V188 (≠ I193), T190 (= T195)

6zzsD Crystal structure of (r)-3-hydroxybutyrate dehydrogenase from acinetobacter baumannii complexed with NAD+ and 3-oxovalerate (see paper)
35% identity, 94% coverage: 9:260/267 of query aligns to 5:260/261 of 6zzsD

query
sites
6zzsD

L

L

E

D

G

G

K

K

V

V

A

A

L

F

V

I

T

T

G
|
G

A

S

S

A

Y
x
S

G
|
G

I
|
I

G

G

F

L

A

E

I

I

A

A

S

K

A

K

Y

F

A

A

E

Q

Q

E

G

G

A

A

T

K

I

V

C

V

F

I

N

S

D
|
D

I
x
M

N

N

Q

A

E

E

L

K

V

C

D

Q

K

E

G

T

M

A

A

N

A

S

Y

L

T

K

A

E

K

Q

G

G

I

F

K

D

A

A

H

L

G

S

Y

A

V

P

C

C

D
|
D

V
|
V

T

T

N

D

E

E

P

D

A

A

V

Y

Q

K

A

Q

M

A

V

I

A

E

T

L

I

T

E

Q

K

K

E

T

V

F

G

G

T

T

I

V

D

D

I

I

L

L

V

I

N

N

N
|
N

A
|
A

G
|
G

I

F

I
x
Q

R

H

R

V

V

A

P

P

M

I

H

E

E

E

M

F

E

P

A

T

A

A

D

V

F

F

R

Q

R

K

V

L

I

V

D

Q

I

V

D

M

L

L

N

T

A

G

P

A

F

F

I

I

V

G

S

I

K

K

A

H

V

V

L

L

P

P

A

I

M

M

M

K

K

A

K

Q

G

K

H

Y

G

G

K

R

I

I

N

N

I
x
M

C
x
A

S
|
S

M

I

M
x
N

S

G

E

L

L

I

G

G

R

F

E

A

T

G

V
x
K

S

A

A

G

Y
|
Y

A

N

A

S

A

A

K
|
K

G

H

G

G

L

V

K

I

M

G

L

L

T

T

R

K

N

V

I

A

C

A

S

L

E

E

Y

C

G

A

E

R

Y

D

N

G

I

I

Q

T

C

V

N

N

G

A

I

L

G

C

P
|
P

G
|
G

Y

Y

I
x
V

A

D

T
|
T

P

P

-
x
L

-

V

-

R

-

G

Q
|
Q

T

I

A

A

P

D

L

L

R

A

E

K

K

T

Q

R

A

N

D

V

G

S

S

L

R

D

H

S

P

A

F

L

D

E

S

D

F

V

I

I

C

L

A

A

K

M

T

V

P

P

A

Q

G

K

R

R

W

L

L

L

D

S

P

V

E

E

L

I

T

A

G

D

P

Y

A

A

V

I

F

F

L

L

A

A

S

S

E

S

A

K

S

A

N

G

A

G

V

V

N

T

G

G

H

Q

I

A

L

V

Y

V

V

M

D

D

G

G

I

Y

L

T

A

A

active site: G18 (= G22), S143 (= S147), Y156 (= Y160)
binding nicotinamide-adenine-dinucleotide: G14 (= G18), S17 (≠ Y21), I19 (= I23), D38 (= D42), M39 (≠ I43), D64 (= D68), V65 (= V69), N91 (= N95), A92 (= A96), G93 (= G97), M141 (≠ I145), A142 (≠ C146), S143 (= S147), Y156 (= Y160), K160 (= K164), P186 (= P190), G187 (= G191), V189 (≠ I193), T191 (= T195), L193 (vs. gap)
binding 3-oxidanylidenepentanoic acid: Q95 (≠ I99), S143 (= S147), N145 (≠ M149), K153 (≠ V157),