SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing GFF2165 PS417_11045 3-oxoacyl-ACP reductase 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)

5wjsA Crystal structure of oxidoreductase (short chain dehydrogenase/reductase family) from burkholderia thailandensis complexed with nadh
55% identity, 99% coverage: 2:254/255 of query aligns to 5:257/258 of 5wjsA

query
sites
5wjsA

N

D

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E

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R

H

Y

A

A

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R

Y

Y

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P

D

S

L

L

E

A

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A

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G

G

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x
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I
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F

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G

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A

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N

N

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A

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A
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A

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N

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D

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R

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L

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N

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H

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M

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G

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L

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Y

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active site: G27 (= G24), S152 (= S149), Y162 (= Y159), Y165 (= Y162), K169 (= K166)
binding 1,4-dihydronicotinamide adenine dinucleotide: G23 (= G20), T26 (≠ S23), I28 (= I25), D47 (= D44), L48 (≠ R45), D73 (= D70), L74 (≠ I71), N100 (= N97), A102 (= A99), L150 (= L147), G151 (= G148), S152 (= S149), K169 (= K166), P195 (= P192), G196 (= G193), W197 (= W194), V198 (= V195), K202 (= K199)

7wwxA Crystal structure of herbaspirillum huttiense l-arabinose 1- dehydrogenase (NAD bound form) (see paper)
52% identity, 99% coverage: 4:255/255 of query aligns to 2:254/254 of 7wwxA

query
sites
7wwxA

Q

Q

H

L

A

A

V

N

Y

F

P

P

D

S

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L

E

K

G

G

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K

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G

G

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x
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I

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R

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A

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N

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binding nicotinamide-adenine-dinucleotide: G18 (= G20), T21 (≠ S23), I23 (= I25), D42 (= D44), I43 (≠ R45), C68 (= C69), D69 (= D70), L70 (≠ I71), N96 (= N97), A98 (= A99), F146 (≠ L147), S147 (≠ G148), S148 (= S149), Y161 (= Y162), K165 (= K166), P191 (= P192), G192 (= G193), W193 (= W194), V194 (= V195), R198 (≠ K199)

1nfqA Rv2002 gene product from mycobacterium tuberculosis (see paper)
38% identity, 96% coverage: 11:255/255 of query aligns to 4:238/244 of 1nfqA

query
sites
1nfqA

L

L

E

T

G

G

K

K

T

V

V

A

L

L

I

V

S

S

G

G

A

A

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x
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G

I
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M

G

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V

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A

A

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K

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E

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N

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x
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E

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A
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L

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P

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H

E

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A

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N

N

M

L

A

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F

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L

L

A

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D

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active site: G17 (= G24), S139 (= S149), Y152 (= Y162), K156 (= K166)
binding Androsterone: L91 (≠ D101), E141 (≠ G151), C149 (≠ Y159), Y152 (= Y162), V193 (= V205), I197 (≠ A208), F198 (≠ A209)
binding 1,4-dihydronicotinamide adenine dinucleotide: R16 (≠ S23), G17 (= G24), M18 (≠ I25), D37 (= D44), L39 (≠ A46), L59 (≠ C69), D60 (= D70), V61 (≠ I71), N87 (= N97), A88 (= A98), I137 (≠ L147), S139 (= S149), Y152 (= Y162), K156 (= K166), P182 (= P192), V185 (= V195), T187 (= T197), P188 (≠ Q200), M189 (≠ L201), T190 (≠ A202)

1nffA Crystal structure of rv2002 gene product from mycobacterium tuberculosis (see paper)
38% identity, 96% coverage: 11:255/255 of query aligns to 4:238/244 of 1nffA

query
sites
1nffA

L

L

E

T

G

G

K

K

T

V

V

A

L

L

I

V

S

S

G
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G

G

G

A

A

S
x
R

G
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G

I
x
M

G

G

E

A

F

S

M

H

V

V

R

R

A

A

F

M

A

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A

A

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E

G

G

A

A

K

K

V

V

G

V

F

F

V

G

D
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D

R
x
I

A
x
L

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E

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G

E

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A

A

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L

L

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R

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G

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A

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A

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L

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V

N

N

N
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A
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A

A
x
G

N
x
I

D

L

A

N

R

I

H

G

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E

E

E

D

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Y

D

A

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R

L

I

I

L

A

D

V

V

N

N

L

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P

M

M

K

K

S

E

A

A

G

G

G

R

G

G

A

S

I

I

N

N

L
x
I

G

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S
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S

V

I

G

E

W

G

M

L

M

A

A

G

S

T

A

V

G

A

Y

C

P

H

V

G

Y
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Y

A

T

A

A

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K
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K

A

F

A

A

A

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A

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L

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E

L

L

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N

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L

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W

L

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V

M

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T
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E

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K

-

Q
x
P

L
x
M

A
x
T

M

D

W

W

V

V

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P

D

E

D

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A

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L

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A

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C

E

L

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P

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G

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S

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L

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P

P

E

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H

E

I

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A

S

N

N

M

L

A

V

L

V

F

Y

L

L

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active site: G17 (= G24), S139 (= S149), Y152 (= Y162), K156 (= K166)
binding nicotinamide-adenine-dinucleotide: G13 (= G20), R16 (≠ S23), G17 (= G24), M18 (≠ I25), D37 (= D44), I38 (≠ R45), L39 (≠ A46), L59 (≠ C69), D60 (= D70), V61 (≠ I71), N87 (= N97), A88 (= A98), G89 (≠ A99), I90 (≠ N100), I137 (≠ L147), S139 (= S149), Y152 (= Y162), K156 (= K166), P182 (= P192), V185 (= V195), T187 (= T197), P188 (≠ Q200), M189 (≠ L201), T190 (≠ A202)

5itvA Crystal structure of bacillus subtilis bacc dihydroanticapsin 7- dehydrogenase in complex with nadh (see paper)
36% identity, 96% coverage: 10:254/255 of query aligns to 4:252/255 of 5itvA

query
sites
5itvA

D

N

L

L

E

T

G

D

K

K

T

T

V

V

L

L

I

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G

G

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A

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S

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I
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I

G

G

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Y

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M

A

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Q

A

A

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A

L

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A

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N

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x
I

A

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Q

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G

E

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K

K

A

H

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A

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K

M

H

M

M

K

L

S

A

A

A

G

G

G

K

G

G

A

N

I

I

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N

L
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S

V

V

G

G

W

G

M

L

M

V

A

A

S

W

A

P

G

D

Y

I

P

P

V

A

Y
|
Y

A

N

A

A

S

S

K
|
K

A

G

A

V

H

L

G

Q

M

L

T

T

R

K

A

S

L

M

A

A

R

V

E

D

L

Y

G

A

P

K

S

H

R

Q

I

I

R

R

V

V

N

N

T

C

L

V

V

C

P
|
P

G
|
G

W
x
I

V
x
I

-

D

-

T

-

P

M

L

T

N

E

E

K

K

Q

S

L

F

A

-

M

L

W

E

V

N

D

N

D

E

A

G

A

T

K

L

E

E

L

E

I

I

S

K

R

K

S

E

Q

K

C

A

L

K

P

V

G

N

S

P

V

L

L

L

-

R

-

L

-

G

-

K

P

P

E

E

H

E

I

I

A

A

N

N

M

V

A

M

L

L

F

F

L

L

A

A

S

S

D

D

A

L

S

S

A

S

M

Y

C

M

S

T

A

G

Q

S

N

A

F

I

I

T

V

A

D

D

G

G

W

Y

active site: G18 (= G24), S141 (= S149), Y154 (= Y162), K158 (= K166)
binding 1,4-dihydronicotinamide adenine dinucleotide: G14 (= G20), S17 (= S23), G18 (= G24), I19 (= I25), D38 (= D44), I39 (≠ R45), T61 (≠ C69), I63 (= I71), N89 (= N97), G91 (≠ A99), T139 (≠ L147), S141 (= S149), Y154 (= Y162), K158 (= K166), P184 (= P192), G185 (= G193), I186 (≠ W194), I187 (≠ V195)

6zzqA Crystal structure of (r)-3-hydroxybutyrate dehydrogenase from acinetobacter baumannii complexed with NAD+ and acetoacetate (see paper)
34% identity, 96% coverage: 11:254/255 of query aligns to 4:257/260 of 6zzqA

query
sites
6zzqA

L

L

E

D

G

G

K

K

T

V

V

A

L

F

I

I

S

T

G
|
G

G

S

A

A

S
|
S

G
|
G

I
|
I

G

G

E

L

F

E

M

I

V

A

R

K

A

K

F

F

A

A

A

Q

Q

E

G

G

A

A

K

K

V

V

G

V

F

I

V

S

D
|
D

R
x
M

A

N

Q

A

S

E

Q

K

G

C

E

Q

R

E

L

T

A

A

A

N

L

S

L

L

S

K

S

E

R

Q

G

G

H

F

T

D

V

A

E

L

F

S

V

A

N

P

C

C

D
|
D

I
x
V

T

T

D

D

E

E

I

D

A

A

Y

Y

K

K

A

Q

A

A

I

I

G

E

R

L

F

T

E

Q

H

K

S

T

L

F

G

G

P

T

I

V

S

D

V

I

L

L

V

I

N

N

N
|
N

A
|
A

A
x
G

N

F

D
x
Q

A

H

R

V

H

A

T

P

L

I

E

E

V

F

D

P

S

T

E

A

M

V

F

F

D

Q

R

K

L

L

I

V

A

Q

V

V

N

M

L

L

K

T

H

G

A

A

F

F

F

I

A

G

A

I

K

K

A

H

V

V

V

L

P

P

M

I

M

M

K

K

S

A

A

Q

G

K

G

Y

G

G

A

R

I

I

N

N

L
x
M

G
x
A

S
|
S

V

I

G

N

W

G

M

L

M

I

A

G

S

F

A

A

G

G

Y
x
K

P

A

V

G

Y
|
Y

A

N

A

S

S

A

K
|
K

A

H

A

G

A

V

H

I

G

G

M

L

T

T

R

K

A

V

L

A

A

A

R

L

E

E

L

C

G

A

P

R

S

D

R

G

I

I

R

T

V

V

N

N

T

A

L

L

V

C

P

P

G

G

W
x
Y

V
|
V

M

D

T
|
T

E

P

K

L

Q

V

L

R

A

G

M
x
Q

W

I

V

A

D

D

D

L

A

A

A

K

K

T

E

R

L

N

I

V

S

S

R

L

S

D

Q

S

C

A

L

L

P

E

G

D

S

V

V

I

L

L

P

A

-

M

-

V

-

P

-

Q

-

K

-

R

-

L

-

S

-

V

E

E

H

E

I

I

A

A

N

D

M

Y

A

A

L

I

F

F

L

L

A

A

S

S

D

S

A

K

S

A

A

G

M

G

C

V

S

T

A

G

Q

Q

N

A

F

V

I

V

V

M

D

D

G

G

W

Y

active site: G17 (= G24), S142 (= S149), Y155 (= Y162)
binding acetoacetic acid: Q94 (≠ D101), S142 (= S149), K152 (≠ Y159), Y155 (= Y162), Q196 (≠ M203)
binding nicotinamide-adenine-dinucleotide: G13 (= G20), S16 (= S23), G17 (= G24), I18 (= I25), D37 (= D44), M38 (≠ R45), D63 (= D70), V64 (≠ I71), N90 (= N97), A91 (= A98), G92 (≠ A99), M140 (≠ L147), A141 (≠ G148), S142 (= S149), Y155 (= Y162), K159 (= K166), Y187 (≠ W194), V188 (= V195), T190 (= T197)

6zzsD Crystal structure of (r)-3-hydroxybutyrate dehydrogenase from acinetobacter baumannii complexed with NAD+ and 3-oxovalerate (see paper)
34% identity, 96% coverage: 11:254/255 of query aligns to 5:258/261 of 6zzsD

query
sites
6zzsD

L

L

E

D

G

G

K

K

T

V

V

A

L

F

I

I

S

T

G
|
G

G

S

A

A

S
|
S

G
|
G

I
|
I

G

G

E

L

F

E

M

I

V

A

R

K

A

K

F

F

A

A

A

Q

Q

E

G

G

A

A

K

K

V

V

G

V

F

I

V

S

D
|
D

R
x
M

A

N

Q

A

S

E

Q

K

G

C

E

Q

R

E

L

T

A

A

A

N

L

S

L

L

S

K

S

E

R

Q

G

G

H

F

T

D

V

A

E

L

F

S

V

A

N

P

C

C

D
|
D

I
x
V

T

T

D

D

E

E

I

D

A

A

Y

Y

K

K

A

Q

A

A

I

I

G

E

R

L

F

T

E

Q

H

K

S

T

L

F

G

G

P

T

I

V

S

D

V

I

L

L

V

I

N

N

N
|
N

A
|
A

A
x
G

N

F

D
x
Q

A

H

R

V

H

A

T

P

L

I

E

E

V

F

D

P

S

T

E

A

M

V

F

F

D

Q

R

K

L

L

I

V

A

Q

V

V

N

M

L

L

K

T

H

G

A

A

F

F

F

I

A

G

A

I

K

K

A

H

V

V

V

L

P

P

M

I

M

M

K

K

S

A

A

Q

G

K

G

Y

G

G

A

R

I

I

N

N

L
x
M

G
x
A

S
|
S

V

I

G
x
N

W

G

M

L

M

I

A

G

S

F

A

A

G

G

Y
x
K

P

A

V

G

Y
|
Y

A

N

A

S

S

A

K
|
K

A

H

A

G

A

V

H

I

G

G

M

L

T

T

R

K

A

V

L

A

A

A

R

L

E

E

L

C

G

A

P

R

S

D

R

G

I

I

R

T

V

V

N

N

T

A

L

L

V

C

P
|
P

G
|
G

W

Y

V
|
V

M

D

T
|
T

E

P

K
x
L

Q

V

L

R

A

G

M
x
Q

W

I

V

A

D

D

D

L

A

A

A

K

K

T

E

R

L

N

I

V

S

S

R

L

S

D

Q

S

C

A

L

L

P

E

G

D

S

V

V

I

L

L

P

A

-

M

-

V

-

P

-

Q

-

K

-

R

-

L

-

S

-

V

E

E

H

E

I

I

A

A

N

D

M

Y

A

A

L

I

F

F

L

L

A

A

S

S

D

S

A

K

S

A

A

G

M

G

C

V

S

T

A

G

Q

Q

N

A

F

V

I

V

V

M

D

D

G

G

W

Y

active site: G18 (= G24), S143 (= S149), Y156 (= Y162)
binding nicotinamide-adenine-dinucleotide: G14 (= G20), S17 (= S23), I19 (= I25), D38 (= D44), M39 (≠ R45), D64 (= D70), V65 (≠ I71), N91 (= N97), A92 (= A98), G93 (≠ A99), M141 (≠ L147), A142 (≠ G148), S143 (= S149), Y156 (= Y162), K160 (= K166), P186 (= P192), G187 (= G193), V189 (= V195), T191 (= T197), L193 (≠ K199)
binding 3-oxidanylidenepentanoic acid: Q95 (≠ D101), S143 (= S149), N145 (≠ G151), K153 (≠ Y159), Y156 (= Y162), Q197 (≠ M203)

2ztlA Closed conformation of d-3-hydroxybutyrate dehydrogenase complexed with NAD+ and l-3-hydroxybutyrate (see paper)
35% identity, 96% coverage: 11:254/255 of query aligns to 2:257/260 of 2ztlA

query
sites
2ztlA

L

L

E

K

G

G

K

K

T

V

V

A

L

V

I

V

S

T

G
|
G

G

S

A

T

S

S

G
|
G

I
|
I

G

G

E

L

F

G

M

I

V

A

R

T

A

A

F

L

A

A

Q

Q

G

G

A

A

K

D

V

I

-

V

-

L

-

N

G

G

F
|
F

V

G

D

D

R

A

A

A

Q

E

S

I

Q

E

G

K

E

V

R

R

L

-

A

A

A

G

L

L

L

A

S

A

S

Q

R

H

G

G

H

V

T

K

V

V

E

L

F

Y

V

D

N

G

C

A

D

D

I
x
L

T

S

D

K

E

G

I

E

A

A

Y

V

K

R

A

G

A

L

I

V

G

D

R

N

F

A

E

V

H

R

S

Q

L

M

G

G

P

R

I

I

S

D

V

I

L

L

V

V

N

N

N
|
N

A
|
A

A
x
G

N

I

D
x
Q

A

H

R

T

H

A

T

L

L

I

E

E

E

D

V

F

D

P

S

T

E

E

M

K

F

W

D

D

R

A

L

I

I

L

A

A

V
x
L

N
|
N

L

L

K

S

H

A

A

V

F

F

F

H

A

G

A

T

K

A

A

A

V

A

V

L

P

P

M

H

M

M

K

K

S

K

A

Q

G

G

G

F

G

G

A

R

I

I

N

N

L

I

G

A

S
|
S

V

A

G
x
H

W

G

M

L

M

V

A

A

S

S

A

A

G

N

Y
x
K

P

S

V

A

Y
|
Y

A

V

A

A

S

A

K
|
K

A

H

A

G

A

V

H

V

G

G

M

F

T

T

R

K

A

V

L

T

A

A

R

L

E

E

L

T

G

A

P

G

S

Q

R

G

I

I

R

T

V

A

N

N

T

A

L

I

V

C

P
|
P

G

G

W
|
W

V
|
V

M

R

T
|
T

-

P

-

L

-
x
V

E

E

K

K

Q
|
Q

L

I

A

S

M

A

W
x
L

V

A

D

E

D

K

-

N

-

G

-

V

-

D

-

Q

-

E

-

T

A

A

K

R

E

E

L

L

I

L

S

S

R

E

S

K

Q

Q

C

P

L

S

P

L

G

Q

S

F

V

V

L

T

P

P

E

E

H

Q

I

L

A

G

N

G

M

T

A

A

L

V

F

F

L

L

A

A

S

S

D

D

A

A

S

A

A

A

M

Q

C

I

S

T

A

G

Q

T

N

T

F

V

I

S

V

V

D

D

G

G

W

W

active site: G15 (= G24), N114 (= N121), S142 (= S149), Y155 (= Y162), K159 (= K166), L200 (≠ W204)
binding (3s)-3-hydroxybutanoic acid: Q94 (≠ D101), S142 (= S149), H144 (≠ G151), K152 (≠ Y159), Y155 (= Y162), Q196 (= Q200)
binding nicotinamide-adenine-dinucleotide: G11 (= G20), G15 (= G24), I16 (= I25), F36 (= F42), L64 (≠ I71), N90 (= N97), A91 (= A98), G92 (≠ A99), L113 (≠ V120), Y155 (= Y162), K159 (= K166), P185 (= P192), W187 (= W194), V188 (= V195), T190 (= T197), V193 (vs. gap)

1wmbA Crystal structure of NAD dependent d-3-hydroxybutylate dehydrogenase (see paper)
35% identity, 96% coverage: 11:254/255 of query aligns to 2:257/260 of 1wmbA

query
sites
1wmbA

L

L

E

K

G

G

K

K

T

V

V

A

L

V

I

V

S

T

G

G

G

S

A

T

S

S

G
|
G

I

I

G

G

E

L

F

G

M

I

V

A

R

T

A

A

F

L

A

A

Q

Q

G

G

A

A

K

D

V

I

-

V

-

L

-

N

G

G

F

F

V

G

D

D

R

A

A

A

Q

E

S

I

Q

E

G

K

E

V

R

R

L

-

A

A

A

G

L

L

L

A

S

A

S

Q

R

H

G

G

H

V

T

K

V

V

E

L

F

Y

V

D

N

G

C

A

D

D

I

L

T

S

D

K

E

G

I

E

A

A

Y

V

K

R

A

G

A

L

I

V

G

D

R

N

F

A

E

V

H

R

S

Q

L

M

G

G

P

R

I

I

S

D

V

I

L

L

V

V

N

N

A

A

A

G

N

I

D

Q

A

H

R

T

H

A

T

L

L

I

E

E

E

D

V

F

D

P

S

T

E

E

M

K

F

W

D

D

R

A

L

I

I

L

A

A

V

L

N
|
N

L

L

K

S

H

A

A

V

F

F

F

H

A

G

A

T

K

A

A

A

V

A

V

L

P

P

M

H

M

M

K

K

S

K

A

Q

G

G

G

F

G

G

A

R

I

I

N

N

L

I

G

A

S
|
S

V

A

G

H

W

G

M

L

M

V

A

A

S

S

A

A

G

N

Y

K

P

S

V

A

Y
|
Y

A

V

A

A

S

A

K
|
K

A

H

A

G

A

V

H

V

G

G

M

F

T

T

R

K

A

V

L

T

A

A

R

L

E

E

L

T

G

A

P

G

S

Q

R

G

I

I

R

T

V

A

N

N

T

A

L

I

V

C

P

P

G

G

W

W

V

V

M

R

T

T

-

P

-

L

-

V

E

E

K

K

Q

Q

L

I

A

S

M

A

W
x
L

V

A

D

E

D

K

-

N

-

G

-

V

-

D

-

Q

-

E

-

T

A

A

K

R

E

E

L

L

I

L

S

S

R

E

S

K

Q

Q

C

P

L

S

P

L

G

Q

S

F

V

V

L

T

P

P

E

E

H

Q

I

L

A

G

N

G

M

T

A

A

L

V

F

F

L

L

A

A

S

S

D

D

A

A

S

A

A

A

M

Q

C

I

S

T

A

G

Q

T

N

T

F

V

I

S

V

V

D

D

G

G

W
|
W

active site: G15 (= G24), N114 (= N121), S142 (= S149), Y155 (= Y162), K159 (= K166), L200 (≠ W204)
binding cacodylate ion: S142 (= S149), Y155 (= Y162), W257 (= W254)

P9WGT1 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase; NADH-dependent 3alpha, 20beta-hydroxysteroid dehydrogenase; EC 1.1.1.53 from Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) (see paper)
37% identity, 96% coverage: 11:255/255 of query aligns to 5:239/260 of P9WGT1

query
sites
P9WGT1

L

L

E
x
I

G

G

K

K

T

V

V

A

L

L

I

V

S

S

G

G

A

A

S
x
R

G
|
G

I
x
M

G

G

E

A

F

S

M

H

V

V

R

R

A

A

F

M

A

V

A

A

Q

E

G

G

A

A

K

K

V

V

G

V

F

F

V

G

D
|
D

R

I

A

L

Q

D

S

E

Q

E

G

G

E

K

R

A

L
x
V

A

A

L

E

L

L

S

A

S

D

R

-

G

-

H

-

T

A

V

A

E

R

F

Y

V

V

N

H

C

L

D
|
D

I
x
V

T

T

D

Q

E

P

I

A

A

Q

Y

W

K
x
T

A

A

I

V

G

D

R

T

F

A

E

V

H

T

S

A

L

F

G

G

P

G

I

L

S

H

V

V

L

L

V

V

N

N

N
|
N

A

A

A

G

N

I

D

L

A

N

R

I

H

G

T

T

L

I

E

E

E

D

V

Y

D

A

S

L

E

T

M

E

F

W

D

Q

R

R

L

I

I

L

A

D

V

V

N

N

L

L

K

T

H

G

A

V

F

F

F

L

A

G

A

I

K

R

A

A

V

V

P

K

M

P

M

M

K

K

S

E

A

A

G

G

G

R

G

G

A

S

I

I

N

N

L

I

G

S

S
|
S

V

I

G

E

W

G

M

L

M

A

A

G

S

T

A

V

G

A

Y

C

P

H

V

G

Y
|
Y

A

T

A

A

S

T

K
|
K

A

F

A

A

A

V

H

R

G

G

M

L

T

T

R

K

A

S

L

T

A

A

R

L

E

E

L

L

G

G

P

P

S

S

R

G

I

I

R

R

V

V

N

N

T

S

L

I

V

H

P
|
P

G
|
G

W
x
L

V
|
V

M
x
K

T
|
T

E

-

K

-

Q
x
P

L
x
M

A
x
T

M

D

W

W

V

V

-

P

D

E

D

D

A

I

A

F

K

Q

E

T

L

A

I

L

S

G

R

R

S

A

Q

A

C

E

L

-

P

-

G

-

S

-

V

-

L

-

P

P

E

V

H

E

I

V

A

S

N

N

M

L

A

V

L

V

F

Y

L

L

A

A

S

S

D

D

A

E

S

S

A

S

M

Y

C

S

S

T

A

G

Q

A

N

E

F

F

I

V

V

V

D

D

G

G

W

T

V

V

I6 (≠ E12) mutation to T: Maximal improvement in solubility; when associated with M-47 and K-69.
RGM 17:19 (≠ SGI 23:25) binding
D38 (= D44) binding
V47 (≠ L53) mutation to M: Maximal improvement in solubility; when associated with T-6 and K-69.
DV 61:62 (≠ DI 70:71) binding
T69 (≠ K78) mutation to K: Maximal improvement in solubility; when associated with T-6 and M-47.
N88 (= N97) binding
S140 (= S149) mutation to A: Complete loss of both oxidation of androsterone and reduction of progesterone; when associated with T6; M-47 and K-69.
Y153 (= Y162) binding ; mutation to F: Complete loss of both oxidation of androsterone and reduction of progesterone; when associated with T6; M-47 and K-69.
K157 (= K166) binding
183:191 (vs. 192:202, 36% identical) binding

4jroC Crystal structure of 3-oxoacyl-[acyl-carrier protein]reductase (fabg) from listeria monocytogenes in complex with NADP+
36% identity, 96% coverage: 11:255/255 of query aligns to 3:246/247 of 4jroC

query
sites
4jroC

L

L

E

Q

G

G

K

K

T

V

V

A

L

V

I

V

S

T

G
|
G

G

G

A
x
S

S
x
R

G
|
G

I
|
I

G

G

E

R

F

D

M

I

V

A

R

I

A

N

F

L

A

A

A

K

Q

E

G

G

A

A

K

N

V

I

G

F

F

F

-
x
N

V
x
Y

D
x
N

R
x
G

A
x
S

Q

P

S

E

Q

A

G

A

E

E

R

E

L

T

A

A

A

K

L

L

L

V

S

A

S

E

R

H

G

G

H

V

T

E

V

V

E

E

F

A

V

M

-

K

-

A

N
|
N

C
x
V

D

A

I

I

T

A

D

E

E

D

I

V

A

D

-

A

-

F

Y

F

K

K

A

Q

A

A

I

I

G

E

R

R

F

F

E

-

H

-

S

-

L

-

G

G

P

R

I

V

S

D

V

I

L

L

V

V

N

N

N
|
N

A
|
A

A

G

N
x
I

D

T

A

R

R

D

H

N

T

L

L

L

E

M

E

R

V

M

D

K

S

E

E

D

M

E

F

W

D

D

R

D

L

V

I

I

A

N

V
x
I

N

N

L

L

K

K

H

G

A

T

F

F

F

L

A

C

A

T

K

K

A

A

V

V

V

S

P

R

M

T

M

M

K

M

S

K

A

Q

G

R

G

A

G

G

A

K

I

I

N

N

L

M

G

A

S
|
S

V

V

G

V

W

G

M

L

M

I

A

G

S

N

A

A

G

G

Y
x
Q

P

A

V

N

Y
|
Y

A

V

A

A

S

S

K
|
K

A

A

A

G

A

V

H

I

G

G

M

L

T

T

R

K

A

T

L

T

A

A

R

R

E

E

L

L

G

A

P

P

S

R

R

G

I

I

R

N

V

V

N

N

T

A

L

V

V

A

P
|
P

G

G

W

F

V
x
I

M

T

T
|
T

E

D

K

-

Q

-

L

M

A

T

M

D

W

K

V

L

D

D

D

E

A

K

A

T

K

K

E

E

L

A

I

M

S

L

R

A

S

Q

Q

I

C

P

L

L

P

G

G

A

S

Y

V

G

L

T

P

T

E

E

H

D

I

I

A

A

N

N

M

A

A

V

L

L

F

F

L

L

A

A

S

S

D

D

A

A

S

S

A

K

M

Y

C

I

S

T

A

G

Q

Q

N

T

F

L

I

S

V

V

D

D

G

G

W

M

V

V

active site: G16 (= G24), S142 (= S149), Q152 (≠ Y159), Y155 (= Y162), K159 (= K166)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G12 (= G20), S14 (≠ A22), R15 (≠ S23), G16 (= G24), I17 (= I25), N35 (vs. gap), Y36 (≠ V43), N37 (≠ D44), G38 (≠ R45), S39 (≠ A46), N63 (= N68), V64 (≠ C69), N90 (= N97), A91 (= A98), I93 (≠ N100), I113 (≠ V120), S142 (= S149), Y155 (= Y162), K159 (= K166), P185 (= P192), I188 (≠ V195), T190 (= T197)

7krmC Putative fabg bound to nadh from acinetobacter baumannii
35% identity, 96% coverage: 11:255/255 of query aligns to 3:242/244 of 7krmC

query
sites
7krmC

L

L

E

Q

G

G

K

K

T

V

V

A

L

L

I

I

S

T

G
|
G

G

A

A

A

S
|
S

-

E

-

R

G
|
G

I
|
I

G

G

E

R

F

A

M

T

V

A

R

E

A

I

F

F

A

A

A

Q

Q

Q

G

G

A

A

K

K

V

V

G

I

F

I

V

V

D
|
D

R
x
L

A

D

Q

L

S

A

Q

Q

G

S

E

Q

R

N

L

A

A

A

A

K

L

A

L

L

S

G

S

-

R

E

G

G

H

H

T

M

V

-

E

-

F

G

V

L

N

A

C
x
A

D
x
N

I
x
V

T

A

D

N

E

E

I

E

A

Q

Y

V

K

K

A

A

I

V

G

E

R

Q

F

A

E

L

H

Q

S

H

L

Y

G

G

P

K

I

I

S

D

V

I

L

L

V

I

N

N

N
|
N

A

A

A

G

N

I

D

T

A

Q

R

P

H

I

T

K

L

T

E

L

E

D

V

I

D

Q

S

R

E

S

M

D

F

Y

D

D

R

R

L

V

I

L

A

D

V
|
V

N

S

L

L

K

R

H

G

A

T

F

L

F

I

A

M

A

S

K

Q

A

A

V

V

V

I

P

P

M

S

M

M

K

K

S

A

A

N

G

G

A

S

I

I

I

V

N

C

L

L

G

S

S
|
S

V

V

G

S

W

A

M

Q

M

R

A

G

S

G

A

G

-

I

-

F

G

G

Y

G

P

P

V

H

Y
|
Y

A

S

A

A

S

A

K
|
K

A

A

A

G

A

V

H

L

G

G

M

L

T

A

R

K

A

A

L

M

A

A

R

R

E

E

L

F

G

G

P

G

S

D

R

Q

I

I

R

R

V

V

N

N

T

S

L

L

V

T

P

P

G

G

W

L

V
x
I

M

Q

T
|
T

E

D

K

M

Q

N

L

-

A

-

M

-

W

-

V

-

D

D

A

R

K

H

E

D

L

I

I

L

S

A

R

-

S

-

Q

-

C

G

L

I

P

P

G

L

S

G

V

R

L

L

-

G

-

K

P

A

E

Q

H

D

I

V

A

A

N

N

M

A

A

A

L

L

F

F

L

L

A

A

S

S

D

D

A

L

S

S

A

A

M

Y

C

L

S

T

A

G

Q

V

N

T

F

L

I

D

V

V

D

N

G

G

W

M

V

L

active site: G18 (= G24), S140 (= S149), Y155 (= Y162)
binding nicotinamide-adenine-dinucleotide: G12 (= G20), S15 (= S23), G18 (= G24), I19 (= I25), D38 (= D44), L39 (≠ R45), A60 (≠ C69), N61 (≠ D70), V62 (≠ I71), N88 (= N97), V111 (= V120), S140 (= S149), Y155 (= Y162), K159 (= K166), I188 (≠ V195), T190 (= T197)

1x1tA Crystal structure of d-3-hydroxybutyrate dehydrogenase from pseudomonas fragi complexed with NAD+ (see paper)
34% identity, 96% coverage: 11:254/255 of query aligns to 2:233/236 of 1x1tA

query
sites
1x1tA

L

L

E

K

G

G

K

K

T

V

V

A

L

V

I

V

S

T

G
|
G

G

S

A
x
T

S
|
S

G
|
G

I
|
I

G

G

E

L

F

G

M

I

V

A

R

T

A

A

F

L

A

A

Q

Q

G

G

A

A

K

D

V

I

-

V

-

L

-

N

G
|
G

F
|
F

V

G

D

D

R

A

A

A

Q

E

S

I

Q

E

G

K

E

V

R

R

L

-

A

A

A

G

L

L

L

A

S

A

S

Q

R

H

G

G

H

V

T

K

V

V

E

L

F

Y

V

D

N

G

C

A

D
|
D

I
x
L

T

S

D

K

E

G

I

E

A

A

Y

V

K

R

A

G

A

L

I

V

G

D

R

N

F

A

E

V

H

R

S

Q

L

M

G

G

P

R

I

I

S

D

V

I

L

L

V

V

N

N

N
|
N

A

A

A
x
G

N

I

D

Q

A

H

R

T

H

A

T

L

L

I

E

E

E

D

V

F

D

P

S

T

E

E

M

K

F

W

D

D

R

A

L

I

I

L

A

A

V
x
L

N
|
N

L

L

K

S

H

A

A

V

F

F

F

H

A

G

A

T

K

A

A

A

V

A

V

L

P

P

M

H

M

M

K

K

S

K

A

Q

G

G

G

F

G

G

A

R

I

I

N

N

L

I

G

A

S
|
S

V

A

G
x
H

W

G

M

L

M

V

A

A

S

S

A

A

G

N

Y

K

P

S

V

A

Y
|
Y

A

V

A

A

S

A

K
|
K

A

H

A

G

A

V

H

V

G

G

M

F

T

T

R

K

A

V

L

T

A

A

R

L

E

E

L

T

G

A

P

G

S

Q

R

G

I

I

R

T

V

A

N

N

T

A

L

I

V

C

P
|
P

G

G

W
|
W

V
|
V

M

R

T
|
T

E

-

K

-

Q

-

L

-

A

-

M

-

W

-

V

-

D

-

A

-

K

-

E

-

L

L

I

L

S

S

R

E

S

K

Q

Q

C

P

L

S

P

L

G

Q

S

F

V

V

L

T

P

P

E

E

H

Q

I

L

A

G

N

G

M

T

A

A

L

V

F

F

L

L

A

A

S

S

D

D

A

A

S

A

A

A

M

Q

C

I

S

T

A

G

Q

T

N

T

F

V

I

S

V

V

D

D

G

G

W
|
W

active site: G15 (= G24), N114 (= N121), S142 (= S149), Y155 (= Y162), K159 (= K166)
binding cacodylate ion: S142 (= S149), H144 (≠ G151), Y155 (= Y162), W187 (= W194), W233 (= W254)
binding nicotinamide-adenine-dinucleotide: G11 (= G20), T13 (≠ A22), S14 (= S23), G15 (= G24), I16 (= I25), G35 (= G41), F36 (= F42), D63 (= D70), L64 (≠ I71), N90 (= N97), G92 (≠ A99), L113 (≠ V120), S142 (= S149), Y155 (= Y162), K159 (= K166), P185 (= P192), W187 (= W194), V188 (= V195), T190 (= T197)

1zk1A Structure of r-specific alcohol dehydrogenase (mutant g37d) from lactobacillus brevis in complex with phenylethanol and NAD (see paper)
33% identity, 96% coverage: 11:255/255 of query aligns to 4:249/251 of 1zk1A

query
sites
1zk1A

L

L

E

D

G

G

K

K

T

V

V

A

L

I

I

I

S

T

G
|
G

G

G

A

T

S
x
L

G
|
G

I
|
I

G

G

E

L

F

A

M

I

V

A

R

T

A

K

F

F

A

V

A

E

Q

E

G

G

A

A

K

K

V

V

G

M

F

I

V

T

D
|
D

R

R

A

H

Q

S

S

D

Q

V

G

G

E

E

R

K

L

A

A

A

A

K

L

S

L

V

S

G

S

T

R

P

G

D

H

Q

T

-

V

I

E

Q

F

F

V

F

N

Q

C
x
H

D
|
D

I
x
S

T

S

D

D

E

E

I

D

A

G

Y

W

K

T

A

K

A

L

I

F

G

D

R

A

F

T

E

E

H

K

S

A

L

F

G

G

P

P

I

V

S

S

V

T

L

L

V

V

N

N

N
|
N

A
|
A

A

G

N
x
I

D
x
A

A

V

R
x
N

H

K

T

S

L

V

E

E

V

T

D

T

S

T

E

A

M

E

F

W

D

R

R

K

L

L

I

L

A

A

V

V

N

N

L

L

K

D

H

G

A

V

F

F

A

G

A

T

K

R

A

L

V

G

V

I

P

Q

M

R

M

M

K

K

S

N

A

K

G

G

-

L

G

G

G

A

A

S

I

I

N

N

L
x
M

G

S

S
|
S

V

I

G

E

W

G

M

F

M

V

A

G

S

D

A

P

G

S

Y

L

P

G

V

A

Y
|
Y

A

N

A

A

S

S

K
|
K

A

G

A

A

A

V

H

R

G

I

M

M

T

S

R

K

A

S

L

A

A

A

R

L

E

D

-

C

-

A

L

L

G

K

P

D

S

Y

R

D

I

V

R

R

V

V

N

N

T

T

L

V

V

H

P

P

G
|
G

W
x
Y

V
x
I

M

K

T

T

E

P

K

-

Q

-

L

-

A

-

M

-

W
x
L

V

V

D

D

-

L

-

P

A

G

A

A

K

E

E

E

L

A

I

M

S

S

R

Q

S

R

Q

T

C

K

L

T

P

P

G

M

S

G

V

H

L

I

-

G

-

E

P

P

E

N

H

D

I

I

A

A

N

Y

M

I

A

C

L

V

F

Y

L

L

A

A

S

S

D

N

A

E

S

S

A

K

M

F

C

A

S

T

A

G

Q

S

N

E

F

F

I

V

V

V

D

D

G

G

W

Y

V

T

active site: G17 (= G24), S142 (= S149), Y155 (= Y162), K159 (= K166)
binding 1-phenylethanone: A93 (≠ D101), N95 (≠ R103), Y155 (= Y162), Y189 (≠ W194)
binding nicotinamide-adenine-dinucleotide: G13 (= G20), L16 (≠ S23), I18 (= I25), D37 (= D44), H61 (≠ C69), D62 (= D70), S63 (≠ I71), N89 (= N97), A90 (= A98), I92 (≠ N100), M140 (≠ L147), Y155 (= Y162), G188 (= G193), I190 (≠ V195), L194 (≠ W204)

1zjzA Structure of r-specific alcohol dehydrogenase (mutant g37d) from lactobacillus brevis in complex with phenylethanol and NAD (see paper)
33% identity, 96% coverage: 11:255/255 of query aligns to 4:249/251 of 1zjzA

query
sites
1zjzA

L

L

E

D

G

G

K

K

T

V

V

A

L

I

I

I

S

T

G
|
G

G

G

A

T

S
x
L

G
|
G

I
|
I

G

G

E

L

F

A

M

I

V

A

R

T

A

K

F

F

A

V

A

E

Q

E

G

G

A

A

K

K

V

V

G

M

F

I

V

T

D
|
D

R

R

A

H

Q

S

S

D

Q

V

G

G

E

E

R

K

L

A

A

A

A

K

L

S

L

V

S

G

S

T

R

P

G

D

H

Q

T

-

V

I

E

Q

F

F

V

F

N

Q

C

H

D
|
D

I

S

T

S

D

D

E

E

I

D

A

G

Y

W

K

T

A

K

A

L

I

F

G

D

R

A

F

T

E

E

H

K

S

A

L

F

G

G

P

P

I

V

S

S

V

T

L

L

V

V

N

N

N
|
N

A
|
A

A
x
G

N
x
I

D
x
A

A

V

R
x
N

H

K

T

S

L

V

E

E

V

T

D

T

S

T

E

A

M

E

F

W

D

R

R

K

L

L

I

L

A

A

V

V

N

N

L

L

K

D

H

G

A

V

F

F

A

G

A

T

K

R

A

L

V

G

V

I

P

Q

M

R

M

M

K

K

S

N

A

K

G

G

-

L

G

G

G

A

A

S

I

I

N

N

L

M

G

S

S
|
S

V

I

G

E

W

G

M

F

M

V

A

G

S

D

A

P

G

S

Y
x
L

P

G

V

A

Y
|
Y

A

N

A

A

S

S

K
|
K

A

G

A

A

A

V

H

R

G

I

M

M

T

S

R

K

A

S

L

A

A

A

R

L

E

D

-

C

-

A

L

L

G

K

P

D

S

Y

R

D

I

V

R

R

V

V

N

N

T

T

L

V

V

H

P

P

G
|
G

W

Y

V
x
I

M

K

T

T

E

P

K

-

Q

-

L

-

A

-

M

-

W
x
L

V

V

D

D

-

L

-

P

A

G

A

A

K

E

E

E

L

A

I

M

S

S

R

Q

S

R

Q

T

C

K

L

T

P

P

G

M

S

G

V

H

L

I

-

G

-

E

P

P

E

N

H

D

I

I

A

A

N

Y

M

I

A

C

L

V

F

Y

L

L

A

A

S

S

D

N

A

E

S

S

A

K

M

F

C

A

S

T

A

G

Q

S

N

E

F

F

I

V

V

V

D

D

G

G

W

Y

V

T

active site: G17 (= G24), S142 (= S149), Y155 (= Y162), K159 (= K166)
binding nicotinamide-adenine-dinucleotide: G13 (= G20), L16 (≠ S23), I18 (= I25), D37 (= D44), D62 (= D70), N89 (= N97), A90 (= A98), G91 (≠ A99), I92 (≠ N100), Y155 (= Y162), G188 (= G193), I190 (≠ V195), L194 (≠ W204)
binding (1r)-1-phenylethanol: A93 (≠ D101), N95 (≠ R103), L152 (≠ Y159), Y155 (= Y162)

1zjyA Structure of r-specific alcohol dehydrogenase (mutant g37d) from lactobacillus brevis in complex with phenylethanol and nadh (see paper)
33% identity, 96% coverage: 11:255/255 of query aligns to 4:249/251 of 1zjyA

query
sites
1zjyA

L

L

E

D

G

G

K

K

T

V

V

A

L

I

I

I

S

T

G
|
G

G

G

A

T

S
x
L

G
|
G

I
|
I

G

G

E

L

F

A

M

I

V

A

R

T

A

K

F

F

A

V

A

E

Q

E

G

G

A

A

K

K

V

V

G

M

F

I

V

T

D
|
D

R

R

A

H

Q

S

S

D

Q

V

G

G

E

E

R

K

L

A

A

A

A

K

L

S

L

V

S

G

S

T

R

P

G

D

H

Q

T

-

V

I

E

Q

F

F

V

F

N

Q

C

H

D
|
D

I

S

T

S

D

D

E

E

I

D

A

G

Y

W

K

T

A

K

A

L

I

F

G

D

R

A

F

T

E

E

H

K

S

A

L

F

G

G

P

P

I

V

S

S

V

T

L

L

V

V

N

N

N
|
N

A
|
A

A
x
G

N
x
I

D
x
A

A

V

R
x
N

H

K

T

S

L

V

E

E

V

T

D

T

S

T

E

A

M

E

F

W

D

R

R

K

L

L

I

L

A

A

V

V

N

N

L

L

K

D

H

G

A

V

F

F

A

G

A

T

K

R

A

L

V

G

V

I

P

Q

M

R

M

M

K

K

S

N

A

K

G

G

-

L

G

G

G

A

A

S

I

I

N

N

L

M

G

S

S
|
S

V

I

G

E

W

G

M

F

M

V

A

G

S

D

A

P

G

S

Y
x
L

P

G

V

A

Y
|
Y

A

N

A

A

S

S

K
|
K

A

G

A

A

A

V

H

R

G

I

M

M

T

S

R

K

A

S

L

A

A

A

R

L

E

D

-

C

-

A

L

L

G

K

P

D

S

Y

R

D

I

V

R

R

V

V

N

N

T

T

L

V

V

H

P

P

G
|
G

W
x
Y

V
x
I

M

K

T

T

E

P

K

-

Q

-

L

-

A

-

M

-

W
x
L

V

V

D

D

-

L

-

P

A

G

A

A

K

E

E

E

L

A

I

M

S

S

R

Q

S

R

Q

T

C

K

L

T

P

P

G

M

S

G

V

H

L

I

-

G

-

E

P

P

E

N

H

D

I

I

A

A

N

Y

M

I

A

C

L

V

F

Y

L

L

A

A

S

S

D

N

A

E

S

S

A

K

M

F

C

A

S

T

A

G

Q

S

N

E

F

F

I

V

V

V

D

D

G

G

W

Y

V

T

active site: G17 (= G24), S142 (= S149), Y155 (= Y162), K159 (= K166)
binding 1,4-dihydronicotinamide adenine dinucleotide: G13 (= G20), L16 (≠ S23), G17 (= G24), I18 (= I25), D37 (= D44), D62 (= D70), N89 (= N97), A90 (= A98), G91 (≠ A99), I92 (≠ N100), Y155 (= Y162), G188 (= G193), I190 (≠ V195), L194 (≠ W204)
binding (1r)-1-phenylethanol: A93 (≠ D101), N95 (≠ R103), L152 (≠ Y159), Y155 (= Y162), Y189 (≠ W194)

F1SWA0 Zerumbone synthase; EC 1.1.1.326 from Zingiber zerumbet (Shampoo ginger) (Amomum zerumbet) (see paper)
32% identity, 96% coverage: 11:254/255 of query aligns to 3:256/267 of F1SWA0

query
sites
F1SWA0

L

L

E

E

G

G

K

K

T

V

V

A

L

L

I

V

S

T

G

G

A

A

S

S

G

G

I

I

G

G

E

E

F

S

M

I

V

A

R

R

A

L

F

F

A

I

A

E

Q

H

G

G

A

A

K

K

V

I

G

C

F

I

V

V

D

D

R

V

A

Q

Q

D

S

E

Q

L

G

G

E

Q

R

Q

L

V

A

S

A

Q

L

R

L

L

S

G

R

D

G

P

H

H

T

A

V

C

E

Y

F

F

V

-

N

H

C

C

D

D

I

V

T

T

D

V

E

E

I

D

A

D

Y

V

K

R

A

R

A

A

I

V

G

D

R

F

F

T

E

A

H

E

S

K

L

Y

G

G

P

T

I

I

S

D

V

I

L

M

V

V

N

N

A

A

-

G

-

I

A

T

N

G

D

D

A

K

R

V

H

I

T

D

L

I

E

R

E

D

V

A

D

D

S

F

E

N

M

E

F

F

D

K

R

K

L

V

I

F

A

D

V

I

N

N

L

V

K

N

H

G

A

V

F

F

F

L

-

G

-

M

-

K

-

H

A

A

K

R

A

I

V

M

V

I

P

P

M

K

M

M

K

K

S

-

A

-

G

-

G

G

A

S

I

I

I

V

N

S

L

L

G

A

S
|
S

V

V

G
x
S

W

S

M

V

M

I

A

A

S

G

A

A

G

G

Y

P

P

H

V

G

Y
|
Y

A

T

A

G

S

A

K
|
K

A

H

A

A

A

V

H

V

G

G

M

L

T

T

R

K

A

S

L

V

A

A

R

A

E

E

L

L

G

G

P

R

S

H

R

G

I

I

R

R

V

V

N

N

T

C

L

V

V

S

P

P

G

Y

W

A

V

V

M

P

T

T

E

R

K

L

Q

S

L

M

A

P

M

Y

W

L

V

P

D

E

D

S

A

E

A

M

K

Q

E

E

-

D

-

A

-

L

-

R

-

G

-

F

-

L

-

T

L

F

I

V

S

R

R

S

S

N

Q

A

C

N

L

L

P

K

G

G

-

V

S

D

V

L

L

M

P

P

E

N

H

D

I

V

A

A

N

E

M

A

A

V

L

L

F

Y

L

L

A

A

S

T

D

E

A

E

S

S

A

K

M

Y

C

V

S

S

A

G

Q

L

N

N

F

L

I

V

V

I

D

D

G

G

W

F

S142 (= S149) mutation to A: Strong reduction in oxidoreductase activity toward 8-hydroxy-alpha-humulene and borneol.
S144 (≠ G151) mutation to A: Increased oxidoreductase activity toward 8-hydroxy-alpha-humulene and borneol.
Y155 (= Y162) mutation to A: Strong reduction in oxidoreductase activity toward 8-hydroxy-alpha-humulene and borneol.
K159 (= K166) mutation to A: Abolishes all oxidoreductase activity.

6y0sAAA R-specific alcohol dehydrogenase (see paper)
33% identity, 96% coverage: 11:255/255 of query aligns to 4:249/251 of 6y0sAAA

query
sites
6y0sAAA

L

L

E

D

G

G

K

K

T

V

V

A

L

I

I

I

S

T

G

G

A
x
T

S

L

G
|
G

I

I

G

G

E

L

F

A

M

I

V

A

R

T

A

K

F

F

A

V

A

E

Q

E

G

G

A

A

K

K

V

V

G

M

F

I

V

T

D
x
G

R

R

A
x
H

Q

S

S

D

Q
x
V

G

G

E

E

R

K

L

A

A

A

A

K

L

S

L

V

S

G

S

T

R

P

G

D

H

Q

T

-

V

I

E

Q

F

F

V

F

N

Q

C

H

D

D

I

S

T

S

D

D

E

E

I

D

A

G

Y

W

K

T

A

K

A

L

I

F

G

D

R

A

F

T

E

E

H

K

S

A

L

F

G

G

P

P

I

V

S

S

V

T

L

L

V

V

N

N

A

A

A

G

N

I

D

A

A

V

R

N

H

K

T

S

L

V

E

E

V

T

D

E

S

T

E

A

M

E

F

W

D

R

R

K

L

L

I

L

A

A

V

V

N

N

L

L

K

D

H

G

A

V

F

F

A

G

A

T

K

R

A

L

V

G

V

I

P

Q

M

R

M

M

K

K

S

N

A

K

G

G

-

L

G
|
G

G
x
A

A

S

I

I

N

N

L

M

G

S

S
|
S

V

I

G

E

W

G

M

F

M

V

A

G

S

D

A

P

G

S

Y

L

P

G

V

A

Y
|
Y

A

N

A

A

S

S

K

K

A

G

A

A

A

V

H

R

G

I

M

M

T

S

R

K

A

S

L

A

A

A

R

L

E

D

-

C

-

A

L

L

G

K

P

D

S

Y

R
x
D

I

V

R
|
R

V

V

N

N

T

T

L

V

V

H

P

P

G

G

W

Y

V

I

M

K

T

T

E

P

K

-

Q

-

L

-

A

-

M

-

W

L

V

V

D

D

-

L

-

P

A

G

A

A

K

E

E

E

L

A

I

M

S

S

R

Q

S

R

Q

T

C

K

L

T

P

P

G

M

S

G

V

H

L

I

-

G

-

E

P

P

E

N

H

D

I

I

A

A

N

Y

M

I

A

C

L

V

F

Y

L

L

A

A

S

S

D

N

A

E

S

S

A

K

M

F

C

A

S

T

A

G

Q

S

N

E

F

F

I

V

V

V

D

D

G

G

W

Y

V

T

active site: G17 (= G24), S142 (= S149), Y155 (= Y162)
binding magnesium ion: T15 (≠ A22), G37 (≠ D44), H39 (≠ A46), V42 (≠ Q49), G134 (= G141), A135 (≠ G142), D179 (≠ R184), R181 (= R186)

5b4tA Crystal structure of d-3-hydroxybutyrate dehydrogenase from alcaligenes faecalis complexed with NAD+ and a substrate d-3- hydroxybutyrate (see paper)
33% identity, 96% coverage: 11:255/255 of query aligns to 2:258/260 of 5b4tA

query
sites
5b4tA

L

L

E

K

G

G

K

K

T

K

V

A

L

V

I

V

S

T

G
|
G

G

S

A
x
T

S

S

G
|
G

I
|
I

G

G

E

L

F

A

M

M

V

A

R

T

A

E

F

L

A

A

A

K

Q

A

G

G

A

A

K

D

V

V

-

V

-

I

-

N

G

G

F
|
F

V

G

D

Q

R

P

A

E

Q

D

S

I

Q

E

G

R

E

E

R

R

L

-

A

S

A

T

L

L

L

E

S

S

S

K

R

F

G

G

H

V

T

K

V

A

E

Y

F

Y

V

L

N

N

C

A

D
|
D

I
x
L

T

S

D

D

E

A

I

Q

A

A

Y

T

K

R

A

D

A

F

I

I

G

A

R

K

F

A

E

A

H

E

S

A

L

L

G

G

P

G

I

L

S

D

V

I

L

L

V

V

N

N

N
|
N

A

A

A
x
G

N

I

D
x
Q

A

H

R

T

H

A

T

P

L

I

E

E

V

F

D

P

S

V

E

D

M

K

F

W

D

N

R

A

L

I

I

I

A

A

V
x
L

N
|
N

L

L

K

S

H

A

A

V

F

F

F

H

A

G

A

T

K

A

A

A

V

A

V

L

P

P

M

I

M

M

K

Q

S

K

A

Q

G

G

G

W

G

G

A

R

I

I

N

N

L
x
I

G

A

S
|
S

V

A

G
x
H

W

G

M

L

M

V

A

A

S

S

A

V

G

N

Y
x
K

P

S

V

A

Y
|
Y

A

V

A

A

S

A

K
|
K

A

H

A

G

A

V

H

V

G

G

M

L

T

T

R

K

A

V

L

T

A

A

R

L

E

E

L

N

G

A

P

G

S

K

R

G

I

I

R

T

V

C

N

N

T

A

L

I

V

C

P
|
P

G
|
G

W
|
W

V
|
V

M

R

T
|
T

-

P

-
x
L

-
x
V

E

E

K

K

Q
|
Q

L

I

-

E

-

A

-
x
I

-

S

-

Q

-

K

A

G

M

I

W

D

V

I

D

E

D

A

A

A

K

R

E

E

L

L

I

L

S

A

R

E

S

K

Q

Q

C

P

L

S

P

L

G

Q

S

F

V

V

L

T

P

P

E

E

H

Q

I

L

A

G

N

G

M

A

A

A

L

V

F

F

L

L

A

S

S

S

D

A

A

A

S

A

A

D

M

Q

C

M

S

T

A

G

Q

T

N

T

F

L

I

S

V

L

D

D

G

G

W

W

V

T

active site: G15 (= G24), N114 (= N121), S142 (= S149), Y155 (= Y162), K159 (= K166), I200 (vs. gap)
binding (3R)-3-hydroxybutanoic acid: Q94 (≠ D101), S142 (= S149), H144 (≠ G151), K152 (≠ Y159), Y155 (= Y162), W187 (= W194), Q196 (= Q200)
binding nicotinamide-adenine-dinucleotide: G11 (= G20), T13 (≠ A22), G15 (= G24), I16 (= I25), F36 (= F42), D63 (= D70), L64 (≠ I71), N90 (= N97), G92 (≠ A99), L113 (≠ V120), I140 (≠ L147), Y155 (= Y162), K159 (= K166), P185 (= P192), G186 (= G193), W187 (= W194), V188 (= V195), T190 (= T197), L192 (vs. gap), V193 (vs. gap)

3w8dA Crystal structure of d-3-hydroxybutyrate dehydrogenase from alcaligenes faecalis complexed with NAD+ and an inhibitor methylmalonate
33% identity, 96% coverage: 11:255/255 of query aligns to 2:258/260 of 3w8dA

query
sites
3w8dA

L

L

E

K

G

G

K

K

T

K

V

A

L

V

I

V

S

T

G
|
G

G

S

A
x
T

S
|
S

G
|
G

I
|
I

G

G

E

L

F

A

M

M

V

A

R

T

A

E

F

L

A

A

A

K

Q

A

G

G

A

A

K

D

V

V

-

V

-

I

-

N

G

G

F
|
F

V

G

D

Q

R

P

A

E

Q

D

S

I

Q

E

G

R

E

E

R

R

L

-

A

S

A

T

L

L

L

E

S

S

S

K

R

F

G

G

H

V

T

K

V

A

E

Y

F

Y

V

L

N

N

C
x
A

D
|
D

I
x
L

T

S

D

D

E

A

I

Q

A

A

Y

T

K

R

A

D

A

F

I

I

G

A

R

K

F

A

E

A

H

E

S

A

L

L

G

G

P

G

I

L

S

D

V

I

L

L

V

V

N

N

N
|
N

A
|
A

A
x
G

N

I

D
x
Q

A

H

R

T

H

A

T

P

L

I

E

E

V

F

D

P

S

V

E

D

M

K

F

W

D

N

R

A

L

I

I

I

A

A

V
x
L

N
|
N

L

L

K

S

H

A

A

V

F

F

F

H

A

G

A

T

K

A

A

A

V

A

V

L

P

P

M

I

M

M

K

Q

S

K

A

Q

G

G

G

W

G

G

A

R

I

I

N

N

L

I

G

A

S
|
S

V

A

G
x
H

W

G

M

L

M

V

A

A

S

S

A

V

G

N

Y
x
K

P

S

V

A

Y
|
Y

A

V

A

A

S

A

K
|
K

A

H

A

G

A

V

H

V

G

G

M

L

T

T

R

K

A

V

L

T

A

A

R

L

E

E

L

N

G

A

P

G

S

K

R

G

I

I

R

T

V

C

N

N

T

A

L

I

V

C

P
|
P

G
|
G

W
|
W

V
|
V

M

R

T
|
T

-

P

-
x
L

-
x
V

E

E

K

K

Q
|
Q

L

I

-

E

-

A

-
x
I

-

S

-

Q

-

K

A

G

M

I

W

D

V

I

D

E

D

A

A

A

K

R

E

E

L

L

I

L

S

A

R

E

S

K

Q

Q

C

P

L

S

P

L

G

Q

S

F

V

V

L

T

P

P

E

E

H

Q

I

L

A

G

N

G

M

A

A

A

L

V

F

F

L

L

A

S

S

S

D

A

A

A

S

A

A

D

M

Q

C

M

S

T

A

G

Q

T

N

T

F

L

I

S

V

L

D

D

G

G

W
|
W

V

T

active site: G15 (= G24), N114 (= N121), S142 (= S149), Y155 (= Y162), K159 (= K166), I200 (vs. gap)
binding methylmalonic acid: Q94 (≠ D101), S142 (= S149), H144 (≠ G151), K152 (≠ Y159), Y155 (= Y162), W187 (= W194), Q196 (= Q200), W257 (= W254)
binding nicotinamide-adenine-dinucleotide: G11 (= G20), T13 (≠ A22), S14 (= S23), G15 (= G24), I16 (= I25), F36 (= F42), A62 (≠ C69), D63 (= D70), L64 (≠ I71), N90 (= N97), A91 (= A98), G92 (≠ A99), L113 (≠ V120), S142 (= S149), Y155 (= Y162), K159 (= K166), P185 (= P192), G186 (= G193), W187 (= W194), V188 (= V195), T190 (= T197), L192 (vs. gap), V193 (vs. gap)

Query Sequence

>GFF2165 PS417_11045 3-oxoacyl-ACP reductase
MNTQHAVYPDLEGKTVLISGGASGIGEFMVRAFAAQGAKVGFVDRAQSQGERLAALLSSR
GHTVEFVNCDITDEIAYKAAIGRFEHSLGPISVLVNNAANDARHTLEEVDSEMFDRLIAV
NLKHAFFAAKAVVPMMKSAGGGAIINLGSVGWMMASAGYPVYAASKAAAHGMTRALAREL
GPSRIRVNTLVPGWVMTEKQLAMWVDDAAKELISRSQCLPGSVLPEHIANMALFLASDAS
AMCSAQNFIVDGGWV

Or try a new SitesBLAST search

SitesBLAST's Database

SitesBLAST's database includes (1) SwissProt entries with experimentally-supported functional features; and (2) protein structures with bound ligands, from the BioLip database.

by Morgan Price, Arkin group
Lawrence Berkeley National Laboratory