SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing AO356_28740 FitnessBrowser__pseudo5_N2C3_1:AO356_28740 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)

D4A1J4 Dehydrogenase/reductase SDR family member 6; (R)-beta-hydroxybutyrate dehydrogenase; 3-hydroxybutyrate dehydrogenase type 2; 4-oxo-L-proline reductase; Oxidoreductase UCPA; Short chain dehydrogenase/reductase family 15C member 1; EC 1.1.1.-; EC 1.1.1.30; EC 1.1.1.104 from Rattus norvegicus (Rat) (see paper)
56% identity, 99% coverage: 3:246/246 of query aligns to 4:245/245 of D4A1J4

query
sites
D4A1J4

L

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Y147 (= Y143) mutation to F: Loss of function.

Q8JZV9 Dehydrogenase/reductase SDR family member 6; (R)-beta-hydroxybutyrate dehydrogenase; 3-hydroxybutyrate dehydrogenase type 2; 4-oxo-L-proline reductase; Oxidoreductase UCPA; Short chain dehydrogenase/reductase family 15C member 1; EC 1.1.1.-; EC 1.1.1.30; EC 1.1.1.104 from Mus musculus (Mouse) (see paper)
55% identity, 99% coverage: 3:246/246 of query aligns to 4:245/245 of Q8JZV9

query
sites
Q8JZV9

L

L

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Y147 (= Y143) active site, Proton acceptor; mutation to F: Loss of function.

Q9BUT1 Dehydrogenase/reductase SDR family member 6; (R)-beta-hydroxybutyrate dehydrogenase; 3-hydroxybutyrate dehydrogenase type 2; 4-oxo-L-proline reductase; Oxidoreductase UCPA; Short chain dehydrogenase/reductase family 15C member 1; EC 1.1.1.-; EC 1.1.1.30; EC 1.1.1.104 from Homo sapiens (Human) (see 4 papers)
55% identity, 99% coverage: 3:246/246 of query aligns to 4:245/245 of Q9BUT1

query
sites
Q9BUT1

L

L

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QGI 16:18 (= QGI 15:17) binding
D37 (= D36) binding
D58 (= D54) binding
N70 (≠ E66) to S: in dbSNP:rs1054707
K151 (= K147) binding
VDTPS 180:184 (≠ VDSPS 176:180) binding

2ag5A Crystal structure of human dhrs6 (see paper)
55% identity, 99% coverage: 3:246/246 of query aligns to 4:245/246 of 2ag5A

query
sites
2ag5A

L

L

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P

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S

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active site: S133 (= S129), Y147 (= Y143), K151 (= K147), R192 (≠ G193)
binding nicotinamide-adenine-dinucleotide: Q16 (= Q15), G17 (= G16), I18 (= I17), D37 (= D36), I38 (= I37), D58 (= D54), V59 (= V55), V81 (≠ C77), G83 (= G79), L104 (= L100), Y147 (= Y143), K151 (= K147), P177 (= P173), V180 (= V176), T182 (≠ S178), S184 (= S180)
binding sulfate ion: R144 (= R140), R188 (= R184), F202 (= F203), R205 (= R206)

4gh5A Crystal structure of s-2-hydroxypropyl coenzyme m dehydrogenase (s- hpcdh) (see paper)
39% identity, 89% coverage: 27:245/246 of query aligns to 27:246/248 of 4gh5A

query
sites
4gh5A

R

R

A

E

G

G

A

A

E

K

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A

L

T

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D

I
x
L

D

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L

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L

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x
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S

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Y

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K

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P

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x
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x
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L

L

G

L

S

S

D

D

A

Q

S

A

A

A

Y

F

T

V

T

T

G

G

A

A

I

A

H

F

V

A

I

V

D

D

G

G

M

M

S

T

active site: N113 (= N101), S141 (= S129), Y154 (= Y143), K158 (= K147)
binding nicotinamide-adenine-dinucleotide: D36 (= D36), L37 (≠ I37), A61 (vs. gap), D62 (= D54), V63 (= V55), N89 (≠ C77), A90 (= A78), V112 (≠ L100), F139 (≠ M127), S141 (= S129), Y154 (= Y143), K158 (= K147), P184 (= P173), V187 (= V176), T190 (≠ P179), G191 (≠ S180), M192 (≠ L181)

Sites not aligning to the query:

active site: 16
binding nicotinamide-adenine-dinucleotide: 12, 16, 17

4ituA Crystal structure of s-2-hydroxypropyl coenzyme m dehydrogenase (s- hpcdh) bound to s-hpc and nadh (see paper)
39% identity, 89% coverage: 27:245/246 of query aligns to 27:251/253 of 4ituA

query
sites
4ituA

R

R

A

E

G

G

A

A

E

K

V

V

I

A

A

L

T

I

D
|
D

I
x
L

D

D

I

-

H

-

A

-

L

-

A

Q

G

G

I

L

E

A

E

E

V

R

T

S

A

A

M

A

S

M

L

L

-

S

-

T

-

G

-

A

-

V

-

A

-

K

-

G

-

F

-

G

-

A

D
|
D

V
|
V

T

T

S

K

-

A

-

D

-

I

T

T

A

A

I

I

S

T

A

S

A

A

C

E

E

Q

R

T

I

I

G

G

G

S

L

L

D

T

V

G

L

L

F

V

N

N

C
x
N

A

A

G

G

Y

I

V

A

H

G

S

F

G

G

N

S

I

V

L

H

Q

D

C

A

D

D

E

A

A

A

W

W

A

D

R

R

S

I

M

M

D

A

L
x
V

N
|
N

V

V

T

T

A

G

M

T

Y

F

R

L

M

A

I

S

H

K

A

A

F

A

L

L

P

A

G

G

M

M

L

L

A

E

R

R

G

H

G

K

G

G

S

T

I

I

I

V

N

N

M
x
F

S

G

S
|
S

V

V

A

A

S

G

S

L

V

V

K

-

G

G

V

I

P

P

N

T

R

M

F

A

A

A

Y
|
Y

A

C

T

A

S

A

K
|
K

A

G

A

A

V

I

V

V

G

N

L

L

T

T

K

R

A

Q

V

M

A

A

I

A

D

D

F

Y

V

S

S

G

Q

R

G

G

I

V

R

R

C

V

N

N

A

A

I

V

C

C

P
|
P

G

G

T
|
T

V
|
V

D

T

S

S

P
x
T

S

G

L
x
M

R

G

Q

Q

R

Q

I

L

A

L

D

G

Q

S

A

D

V

T

Q

S

Q

P

G

-

V

-

D

-

E

E

A

V

Q

Q

V

A

Y

R

R
|
R

Q

-

F

-

L

L

D

A

R

K

Q
x
Y

P

P

M

I

G

G

R

R

I

F

G

G

S

T

T

P

E

E

E

D

I

I

A

A

Q

E

L

A

A

V

V

I

Y

F

L

L

G

L

S

S

D

D

A

Q

S

A

A

A

Y

F

T

V

T

T

G

G

A

A

I

A

H

F

V

A

I

V

D

D

G

G

M

M

S

T

active site: N113 (= N101), S141 (= S129), Y154 (= Y143), K158 (= K147)
binding 2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid: S141 (= S129), Y154 (= Y143), T186 (= T175), R209 (= R201), Y213 (≠ Q207)
binding 1,4-dihydronicotinamide adenine dinucleotide: D36 (= D36), L37 (≠ I37), D62 (= D54), V63 (= V55), N89 (≠ C77), V112 (≠ L100), F139 (≠ M127), S141 (= S129), Y154 (= Y143), K158 (= K147), P184 (= P173), T186 (= T175), V187 (= V176), T190 (≠ P179), M192 (≠ L181)

Sites not aligning to the query:

active site: 16
binding 1,4-dihydronicotinamide adenine dinucleotide: 12, 16, 17

A7IQH5 2-(S)-hydroxypropyl-CoM dehydrogenase 3; S-HPCDH 3; 2-[(S)-2-hydroxypropylthio]ethanesulfonate dehydrogenase 3; Aliphatic epoxide carboxylation component IV; Epoxide carboxylase component IV; SHPCDH3; EC 1.1.1.269 from Xanthobacter autotrophicus (strain ATCC BAA-1158 / Py2) (see 2 papers)
39% identity, 89% coverage: 27:245/246 of query aligns to 29:253/255 of A7IQH5

query
sites
A7IQH5

R

R

A

E

G

G

A

A

E

K

V

V

I

A

A

L

T

I

D
|
D

I

L

D

D

I

-

H

-

A

-

L

-

A

Q

G

G

I

L

E

A

E

E

V

R

T

S

A

A

M

A

S

M

L

L

-

S

-

T

-

G

-

A

-

V

-

A

-

K

-

G

-

F

-

G

-

A

D
|
D

V
|
V

T

T

S

K

-

A

-

D

-

I

T

T

A

A

I

I

S

T

A

S

A

A

C

E

E

Q

R

T

I

I

G

G

G

S

L

L

D

T

V

G

L

L

F

V

N

N

C
x
N

A

A

G

G

Y

I

V

A

H

G

S

F

G

G

N

S

I

V

L

H

Q

D

C

A

D

D

E

A

A

A

W

W

A

D

R

R

S

I

M

M

D

A

L

V

N

N

V

V

T

T

A

G

M

T

Y

F

R

L

M

A

I

S

H

K

A

A

F

A

L

L

P

A

G

G

M

M

L

L

A

E

R

R

G

H

G

K

G

G

S

T

I

I

I

V

N

N

M

F

S

G

S
|
S

V

V

A

A

S

G

S

L

V

V

K

-

G

G

V

I

P

P

N

T

R

M

F

A

A

A

Y
|
Y

A

C

T

A

S

A

K
|
K

A

G

A

A

V

I

V

V

G

N

L

L

T

T

K

R

A

Q

V

M

A

A

I

A

D

D

F

Y

V

S

S

G

Q

R

G

G

I

V

R

R

C

V

N

N

A

A

I

V

C

C

P

P

G

G

T
|
T

V
|
V

D
x
T

S
|
S

P
x
T

S
x
G

L

M

R

G

Q

Q

R

Q

I

L

A

L

D

G

Q

S

A

D

V

T

Q

S

Q

P

G

-

V

-

D

-

E

E

A

V

Q

Q

V

A

Y

R

R
|
R

Q

-

F

-

L

L

D

A

R
x
K

Q
x
Y

P

P

M

I

G

G

R

R

I

F

G

G

S

T

T

P

E

E

E

D

I

I

A

A

Q

E

L

A

A

V

V

I

Y

F

L

L

G

L

S

S

D

D

A

Q

S

A

A

A

Y

F

T

V

T

T

G

G

A

A

I

A

H

F

V

A

I

V

D

D

G

G

M

M

S

T

D38 (= D36) binding
DV 64:65 (= DV 54:55) binding
N91 (≠ C77) binding
S143 (= S129) binding ; mutation to A: Retains very weak activity.
Y156 (= Y143) binding ; mutation to A: Retains some activity but with more than 2200-fold decrease in catalytic efficiency.; mutation to F: Loss of activity.
K160 (= K147) binding ; mutation to A: Loss of activity.
T188 (= T175) binding
VTSTG 189:193 (≠ VDSPS 176:180) binding
R211 (= R201) mutation to A: Severely impaired in the oxidation of S-HPC or reduction of 2-KPC but largely unaffected in the oxidation and reduction of aliphatic alcohols and ketones.
K214 (≠ R206) mutation to A: Severely impaired in the oxidation of S-HPC or reduction of 2-KPC but largely unaffected in the oxidation and reduction of aliphatic alcohols and ketones.
Y215 (≠ Q207) binding

Sites not aligning to the query:

19 binding

5itvA Crystal structure of bacillus subtilis bacc dihydroanticapsin 7- dehydrogenase in complex with nadh (see paper)
35% identity, 100% coverage: 1:245/246 of query aligns to 3:253/255 of 5itvA

query
sites
5itvA

M

M

N

N

L

L

Q

T

N

D

K

K

R

T

V

V

L

L

V

I

T

T

A
x
G

A

G

G

A

Q
x
S

G
|
G

I
|
I

G

G

L

Y

A

A

S

A

A

V

I

Q

A

A

F

F

A

L

R

G

A

Q

G

Q

A

A

E

N

V

V

I

V

A

V

T

A

D
|
D

I
|
I

D

D

I

E

-

A

-

Q

-

G

H

E

A

A

L

M

A

V

G

R

I

K

E

E

E

N

V

N

T

D

A

R

M

L

S

H

L

F

-

V

-

Q

-
x
T

D

D

V
x
I

T

T

S

D

T

E

A

A

-

C

-

Q

-

H

-

A

I

V

S

E

A

S

A

A

C

V

E

H

R

T

I

F

G

G

L

L

D

D

V

V

L

L

F

I

N

N

C
x
N

A

A

G
|
G

Y

I

V

E

H

I

S

V

G

A

N

P

I

I

L

H

Q

E

C

M

D

E

E

L

A

S

A

D

W

W

A

N

R

K

S

V

M

L

D

Q

L

V

N

N

V

L

T

T

A

G

M

M

Y

F

R

L

M

M

I

S

H

K

A

H

F

A

L

L

P

K

G

H

M

M

L

L

A

A

R

A

G

G

G

K

G

G

S

N

I

I

N

N

M
x
T

S

C

S
|
S

V

V

A

G

S

G

S

L

V

V

K

-

G

A

V

W

P

P

N

D

R

I

F

P

A

A

Y
|
Y

A

N

T

A

S

S

K
|
K

A

G

V

V

V

L

G

Q

L

L

T

T

K

K

A

S

V

M

A

A

I

V

D

D

F

Y

V

A

S

K

Q

H

G

Q

I

I

R

R

C

V

N

N

A

C

I

V

C

C

P
|
P

G
|
G

T
x
I

V
x
I

D

D

S

T

P

P

S

L

L

N

R

E

Q

K

R

S

I

F

A

L

D

E

Q

N

A

-

V

-

Q

N

Q

E

G

G

V

T

D

L

E

E

A

-

Q

E

V

I

Y

K

R

K

Q

E

F

K

L

A

D

K

R

V

Q

N

P

P

M

L

G

L

R

R

I

L

G

G

S

K

T

P

E

E

I

I

A

A

Q

N

L

V

A

M

V

L

Y

F

L

L

G

A

S

S

D

D

A

L

S

S

A

S

Y

Y

T

M

T

T

G

G

A

S

I

A

H

I

V

T

I

A

D

D

G

G

M

Y

S

T

active site: G18 (= G16), S141 (= S129), Y154 (= Y143), K158 (= K147)
binding 1,4-dihydronicotinamide adenine dinucleotide: G14 (≠ A12), S17 (≠ Q15), G18 (= G16), I19 (= I17), D38 (= D36), I39 (= I37), T61 (vs. gap), I63 (≠ V55), N89 (≠ C77), G91 (= G79), T139 (≠ M127), S141 (= S129), Y154 (= Y143), K158 (= K147), P184 (= P173), G185 (= G174), I186 (≠ T175), I187 (≠ V176)

2dtxA Structure of thermoplasma acidophilum aldohexose dehydrogenase (aldt) in complex with d-mannose (see paper)
35% identity, 100% coverage: 2:246/246 of query aligns to 4:247/255 of 2dtxA

query
sites
2dtxA

N

D

L

L

Q

R

N

D

K

K

R

V

V

V

L

I

V

V

T

T

A

G

A

A

G

S

Q

M

G
|
G

I

I

G

G

L

R

A

A

S

I

A

A

I

E

A

R

F

F

A

V

R

D

A

E

G

G

A

S

E

K

V

V

I

I

A

-

T

-

D

D

I

L

D

S

I

I

H

H

A

D

L

-

A

P

G

G

I

E

E

A

E

K

V

Y

T

D

A

H

M

I

S

E

L

C

D

D

V

V

T

T

S

N

T

P

A

D

A

Q

I

V

S

K

A

A

A

S

C

I

E

D

R

H

I

I

-

F

-

K

-

E

-

Y

G

G

G

S

L

I

D

S

V

V

L

L

F

V

N

N

C

N

A

A

G

G

Y

I

V

E

H

S

S

Y

G

G

N

K

I

I

L

E

Q

S

C

M

D

S

E

M

A

G

A

E

W

W

A

R

R

R

S

I

M

I

D

D

L

V

N

N

V

L

T

F

A

G

M

Y

Y

Y

R

Y

M

A

I

S

H

K

A

F

F

A

L

I

P

P

G

Y

M

M

L

I

A

R

R

S

G

R

G

D

G

P

S

S

I

I

I

V

N

N

M

I

S

S

S
|
S

V
|
V

A
x
Q

S

A

S

S

V

I

K

I

G

-

V

T

P

K

N

N

R

A

F

S

A

A

Y
|
Y

A

V

T

T

S
|
S

K
|
K

A

H

A

A

V

V

V

I

G

G

L

L

T

T

K

K

A

S

V

I

A

A

I

L

D

D

F

Y

V

A

S

P

Q

L

G

-

I

L

R

R

C

C

N

N

A

A

I

V

C

C

P

P

G
x
A

T
|
T

V

I

D

D

S

T

P

P

S

L

L

V

R

R

Q

K

R

A

I

-

A

-

D

-

Q

A

A

E

V

L

Q

E

Q

V

G

G

V

S

D

D

E

P

A

M

Q

R

V

I

Y

E

R

K

Q

K

F

I

L

S

D

E

-

W

-

G

-

H

R

E

Q

H

P

P

M

M

G

Q

R

R

I

I

G

G

S

K

T

P

E

Q

E

E

I

V

A

A

Q

S

L

A

A

V

V

A

Y

F

L

L

G

A

S

S

D

R

A

E

S

A

A

S

Y

F

T

I

T

T

G

G

A

T

I

C

H

L

V

Y

I

V

D

D

G

G

M

L

S

S

I

I

active site: G18 (= G16), S132 (= S129), Y145 (= Y143), S148 (= S146), K149 (= K147)
binding beta-D-mannopyranose: V133 (= V130), Q134 (≠ A131), Y145 (= Y143), A175 (≠ G174), T176 (= T175)

2dteA Structure of thermoplasma acidophilum aldohexose dehydrogenase (aldt) in complex with nadh (see paper)
35% identity, 100% coverage: 2:246/246 of query aligns to 4:247/255 of 2dteA

query
sites
2dteA

N

D

L

L

Q

R

N

D

K

K

R

V

V

V

L

I

V

V

T

T

A
x
G

A

A

G
x
S

Q
x
M

G
|
G

I
|
I

G

G

L

R

A

A

S

I

A

A

I

E

A

R

F

F

A

V

R

D

A

E

G

G

A

S

E

K

V

V

I

I

A

-

T

-

D

D

I

L

D
x
S

I
|
I

H

H

A

D

L

-

A

P

G

G

I

E

E

A

E

K

V

Y

T

D

A

H

M

I

S

E

L
x
C

D
|
D

V
|
V

T

T

S

N

T

P

A

D

A

Q

I

V

S

K

A

A

A

S

C

I

E

D

R

H

I

I

-

F

-

K

-

E

-

Y

G

G

G

S

L

I

D

S

V

V

L

L

F

V

N

N

C
x
N

A
|
A

G

G

Y

I

V

E

H

S

S

Y

G

G

N

K

I

I

L

E

Q

S

C

M

D

S

E

M

A

G

A

E

W

W

A

R

R

R

S

I

M

I

D

D

L

V

N

N

V

L

T

F

A

G

M

Y

Y

Y

R

Y

M

A

I

S

H

K

A

F

F

A

L

I

P

P

G

Y

M

M

L

I

A

R

R

S

G

R

G

D

G

P

S

S

I

I

I

V

N

N

M
x
I

S

S

S
|
S

V

V

A

Q

S

A

S

S

V

I

K

I

G

-

V

T

P

K

N

N

R

A

F

S

A

A

Y
|
Y

A

V

T

T

S
|
S

K
|
K

A

H

A

A

V

V

V

I

G

G

L

L

T

T

K

K

A

S

V

I

A

A

I

L

D

D

F

Y

V

A

S

P

Q

L

G

-

I

L

R

R

C

C

N

N

A

A

I

V

C

C

P
|
P

G
x
A

T
|
T

V
x
I

D

D

S
x
T

P
|
P

S
x
L

L
x
V

R

R

Q

K

R

A

I

-

A

-

D

-

Q

A

A

E

V

L

Q

E

Q

V

G

G

V

S

D

D

E

P

A

M

Q

R

V

I

Y

E

R

K

Q

K

F

I

L

S

D

E

-

W

-

G

-

H

R

E

Q

H

P

P

M

M

G

Q

R

R

I

I

G

G

S

K

T

P

E

Q

E

E

I

V

A

A

Q

S

L

A

A

V

V

A

Y

F

L

L

G

A

S

S

D

R

A

E

S

A

A

S

Y

F

T

I

T

T

G

G

A

T

I

C

H

L

V

Y

I

V

D

D

G

G

M

L

S

S

I

I

active site: G18 (= G16), S132 (= S129), Y145 (= Y143), S148 (= S146), K149 (= K147)
binding 1,4-dihydronicotinamide adenine dinucleotide: G14 (≠ A12), S16 (≠ G14), M17 (≠ Q15), G18 (= G16), I19 (= I17), S38 (≠ D38), I39 (= I39), C52 (≠ L53), D53 (= D54), V54 (= V55), N80 (≠ C77), A81 (= A78), I130 (≠ M127), S132 (= S129), Y145 (= Y143), K149 (= K147), P174 (= P173), A175 (≠ G174), T176 (= T175), I177 (≠ V176), T179 (≠ S178), P180 (= P179), L181 (≠ S180), V182 (≠ L181)

5b4tA Crystal structure of d-3-hydroxybutyrate dehydrogenase from alcaligenes faecalis complexed with NAD+ and a substrate d-3- hydroxybutyrate (see paper)
35% identity, 99% coverage: 3:245/246 of query aligns to 2:258/260 of 5b4tA

query
sites
5b4tA

L

L

Q

K

N

G

K

K

R

K

V

A

L

V

V

V

T

T

A
x
G

A

S

G
x
T

Q

S

G
|
G

I
|
I

G

G

L

L

A

A

S

M

A

A

I

T

A

E

F

L

A

A

R

K

A

A

G

G

A

A

E

D

V

V

I

V

-

I

-

N

-

G

-
x
F

-

G

-

Q

A

P

T

E

D

D

I

I

D

E

-

R

-

E

-

R

-

S

-

T

I

L

H

E

A

S

L

K

A

F

G

G

I

V

E

K

E

A

V

Y

T

Y

A

-

M

L

S

N

L

A

D
|
D

V
x
L

T

S

S

D

T

A

A

Q

A

A

-

T

-

R

-

D

-

F

I

I

S

A

A

K

A

A

C

A

E

E

R

A

I

L

G

G

L

L

D

D

V

I

L

L

F

V

N

N

C
x
N

A

A

G
|
G

Y

I

V
x
Q

H

H

S

T

G

A

N

P

I

I

L

E

Q

E

C

F

D

P

E

V

A

D

A

K

W

W

A

N

R

A

S

I

M

I

D

A

L
|
L

N
|
N

V

L

T

S

A

A

M

V

Y

F

R

H

M

G

I

T

H

A

A

A

F

A

L

L

P

P

G

I

M

M

L

Q

A

K

R

Q

G

G

G

W

G

G

S

R

I

I

N

N

M
x
I

S

A

S
|
S

V

A

A
x
H

S

G

S

L

V

V

K

A

G

S

V

V

P

-

N

N

R
x
K

F

S

A

A

Y
|
Y

A

V

T

A

S

A

K
|
K

A

H

A

G

V

V

G

G

L

L

T

T

K

K

A

V

V

T

A

A

I

L

D

E

F

N

V

A

S

G

Q

K

G

G

I

I

R

T

C

C

N

N

A

A

I

I

C

C

P
|
P

G
|
G

T
x
W

V
|
V

D

R

S
x
T

P

P

S
x
L

L
x
V

R

E

Q

K

R
x
Q

I

I

A

E

D

A

Q
x
I

A

S

V

Q

Q

Q

Q

K

G

G

V

I

D

D

E

I

A

E

Q

A

V

A

Y

A

R

R

Q

E

F

L

L

L

-

A

D

E

R

K

Q

Q

P

P

M

S

G

L

R

Q

I

F

G

V

S

T

T

P

E

E

E

Q

I

L

A

G

Q

G

L

A

A

A

V

V

Y

F

L

L

G

S

S

S

D

A

A

A

S

A

A

D

Y

Q

T

M

T

T

G

G

A

T

I

T

H

L

V

S

I

L

D

D

G

G

M

W

S

T

active site: G15 (= G16), N114 (= N101), S142 (= S129), Y155 (= Y143), K159 (= K147), I200 (≠ Q188)
binding (3R)-3-hydroxybutanoic acid: Q94 (≠ V81), S142 (= S129), H144 (≠ A131), K152 (≠ R140), Y155 (= Y143), W187 (≠ T175), Q196 (≠ R184)
binding nicotinamide-adenine-dinucleotide: G11 (≠ A12), T13 (≠ G14), G15 (= G16), I16 (= I17), F36 (vs. gap), D63 (= D54), L64 (≠ V55), N90 (≠ C77), G92 (= G79), L113 (= L100), I140 (≠ M127), Y155 (= Y143), K159 (= K147), P185 (= P173), G186 (= G174), W187 (≠ T175), V188 (= V176), T190 (≠ S178), L192 (≠ S180), V193 (≠ L181)

3w8dA Crystal structure of d-3-hydroxybutyrate dehydrogenase from alcaligenes faecalis complexed with NAD+ and an inhibitor methylmalonate
35% identity, 99% coverage: 3:245/246 of query aligns to 2:258/260 of 3w8dA

query
sites
3w8dA

L

L

Q

K

N

G

K

K

R

K

V

A

L

V

V

V

T

T

A
x
G

A

S

G
x
T

Q
x
S

G
|
G

I
|
I

G

G

L

L

A

A

S

M

A

A

I

T

A

E

F

L

A

A

R

K

A

A

G

G

A

A

E

D

V

V

I

V

-

I

-

N

-

G

-
x
F

-

G

-

Q

A

P

T

E

D

D

I

I

D

E

-

R

-

E

-

R

-

S

-

T

I

L

H

E

A

S

L

K

A

F

G

G

I

V

E

K

E

A

V

Y

T

Y

A

-

M

L

S

N

L
x
A

D
|
D

V
x
L

T

S

S

D

T

A

A

Q

A

A

-

T

-

R

-

D

-

F

I

I

S

A

A

K

A

A

C

A

E

E

R

A

I

L

G

G

L

L

D

D

V

I

L

L

F

V

N

N

C
x
N

A
|
A

G
|
G

Y

I

V
x
Q

H

H

S

T

G

A

N

P

I

I

L

E

Q

E

C

F

D

P

E

V

A

D

A

K

W

W

A

N

R

A

S

I

M

I

D

A

L
|
L

N
|
N

V

L

T

S

A

A

M

V

Y

F

R

H

M

G

I

T

H

A

A

A

F

A

L

L

P

P

G

I

M

M

L

Q

A

K

R

Q

G

G

G

W

G

G

S

R

I

I

N

N

M

I

S

A

S
|
S

V

A

A
x
H

S

G

S

L

V

V

K

A

G

S

V

V

P

-

N

N

R
x
K

F

S

A

A

Y
|
Y

A

V

T

A

S

A

K
|
K

A

H

A

G

V

V

G

G

L

L

T

T

K

K

A

V

V

T

A

A

I

L

D

E

F

N

V

A

S

G

Q

K

G

G

I

I

R

T

C

C

N

N

A

A

I

I

C

C

P
|
P

G
|
G

T
x
W

V
|
V

D

R

S
x
T

P

P

S
x
L

L
x
V

R

E

Q

K

R
x
Q

I

I

A

E

D

A

Q
x
I

A

S

V

Q

Q

Q

Q

K

G

G

V

I

D

D

E

I

A

E

Q

A

V

A

Y

A

R

R

Q

E

F

L

L

L

-

A

D

E

R

K

Q

Q

P

P

M

S

G

L

R

Q

I

F

G

V

S

T

T

P

E

E

E

Q

I

L

A

G

Q

G

L

A

A

A

V

V

Y

F

L

L

G

S

S

S

D

A

A

A

S

A

A

D

Y

Q

T

M

T

T

G

G

A

T

I

T

H

L

V

S

I

L

D

D

G

G

M
x
W

S

T

active site: G15 (= G16), N114 (= N101), S142 (= S129), Y155 (= Y143), K159 (= K147), I200 (≠ Q188)
binding methylmalonic acid: Q94 (≠ V81), S142 (= S129), H144 (≠ A131), K152 (≠ R140), Y155 (= Y143), W187 (≠ T175), Q196 (≠ R184), W257 (≠ M244)
binding nicotinamide-adenine-dinucleotide: G11 (≠ A12), T13 (≠ G14), S14 (≠ Q15), G15 (= G16), I16 (= I17), F36 (vs. gap), A62 (≠ L53), D63 (= D54), L64 (≠ V55), N90 (≠ C77), A91 (= A78), G92 (= G79), L113 (= L100), S142 (= S129), Y155 (= Y143), K159 (= K147), P185 (= P173), G186 (= G174), W187 (≠ T175), V188 (= V176), T190 (≠ S178), L192 (≠ S180), V193 (≠ L181)

3vdrA Crystal structure of d-3-hydroxybutyrate dehydrogenase, prepared in the presence of the substrate d-3-hydroxybutyrate and NAD(+) (see paper)
35% identity, 99% coverage: 3:245/246 of query aligns to 2:258/260 of 3vdrA

query
sites
3vdrA

L

L

Q

K

N

G

K

K

R

K

V

A

L

V

V

V

T

T

A
x
G

A

S

G
x
T

Q

S

G
|
G

I
|
I

G

G

L

L

A

A

S

M

A

A

I

T

A

E

F

L

A

A

R

K

A

A

G

G

A

A

E

D

V

V

I

V

-

I

-

N

-

G

-
x
F

-

G

-

Q

A

P

T

E

D

D

I

I

D

E

-

R

-

E

-

R

-

S

-

T

I

L

H

E

A

S

L

K

A

F

G

G

I

V

E

K

E

A

V

Y

T

Y

A

-

M

L

S

N

L

A

D
|
D

V
x
L

T

S

S

D

T

A

A

Q

A

A

-

T

-

R

-

D

-

F

I

I

S

A

A

K

A

A

C

A

E

E

R

A

I

L

G

G

L

L

D

D

V

I

L

L

F

V

N

N

C
x
N

A
|
A

G
|
G

Y

I

V
x
Q

H

H

S

T

G

A

N

P

I

I

L

E

Q

E

C

F

D

P

E

V

A

D

A

K

W

W

A

N

R

A

S

I

M

I

D

A

L
|
L

N
|
N

V

L

T

S

A

A

M

V

Y

F

R

H

M

G

I

T

H

A

A

A

F

A

L

L

P

P

G

I

M

M

L

Q

A

K

R

Q

G

G

G

W

G

G

S

R

I

I

N

N

M

I

S

A

S
|
S

V

A

A
x
H

S

G

S

L

V

V

K

A

G

S

V

V

P

-

N

N

R
x
K

F

S

A

A

Y
|
Y

A

V

T

A

S

A

K
|
K

A

H

A

G

V

V

G

G

L

L

T

T

K

K

A

V

V

T

A

A

I

L

D

E

F

N

V

A

S

G

Q

K

G

G

I

I

R

T

C

C

N

N

A

A

I

I

C

C

P

P

G
|
G

T
x
W

V
|
V

D

R

S
x
T

P

P

S
x
L

L
x
V

R

E

Q

K

R
x
Q

I

I

A

E

D

A

Q
x
I

A

S

V

Q

Q

Q

Q

K

G

G

V

I

D

D

E

I

A

E

Q

A

V

A

Y

A

R

R

Q

E

F

L

L

L

-

A

D

E

R

K

Q

Q

P

P

M

S

G

L

R

Q

I

F

G

V

S

T

T

P

E

E

E

Q

I

L

A

G

Q

G

L

A

A

A

V

V

Y

F

L

L

G

S

S

S

D

A

A

A

S

A

A

D

Y

Q

T

M

T

T

G

G

A

T

I

T

H

L

V

S

I

L

D

D

G

G

M
x
W

S

T

active site: G15 (= G16), N114 (= N101), S142 (= S129), Y155 (= Y143), K159 (= K147), I200 (≠ Q188)
binding (3R)-3-hydroxybutanoic acid: Q94 (≠ V81), H144 (≠ A131), K152 (≠ R140), Y155 (= Y143), W187 (≠ T175), Q196 (≠ R184), W257 (≠ M244)
binding acetoacetic acid: Q94 (≠ V81), H144 (≠ A131), K152 (≠ R140), Y155 (= Y143), W187 (≠ T175), Q196 (≠ R184), W257 (≠ M244)
binding nicotinamide-adenine-dinucleotide: G11 (≠ A12), T13 (≠ G14), I16 (= I17), F36 (vs. gap), D63 (= D54), L64 (≠ V55), N90 (≠ C77), A91 (= A78), G92 (= G79), L113 (= L100), K159 (= K147), G186 (= G174), V188 (= V176), T190 (≠ S178), L192 (≠ S180), V193 (≠ L181)
binding 1,4-dihydronicotinamide adenine dinucleotide: G11 (≠ A12), T13 (≠ G14), I16 (= I17), F36 (vs. gap), D63 (= D54), L64 (≠ V55), N90 (≠ C77), A91 (= A78), G92 (= G79), L113 (= L100), S142 (= S129), Y155 (= Y143), K159 (= K147), G186 (= G174), V188 (= V176), T190 (≠ S178), L192 (≠ S180), V193 (≠ L181)

3vdqA Crystal structure of alcaligenes faecalis d-3-hydroxybutyrate dehydrogenase in complex with NAD(+) and acetate (see paper)
35% identity, 99% coverage: 3:245/246 of query aligns to 2:258/260 of 3vdqA

query
sites
3vdqA

L

L

Q

K

N

G

K

K

R

K

V

A

L

V

V

V

T

T

A
x
G

A

S

G

T

Q
x
S

G
|
G

I
|
I

G

G

L

L

A

A

S

M

A

A

I

T

A

E

F

L

A

A

R

K

A

A

G

G

A

A

E

D

V

V

I

V

-

I

-

N

-

G

-
x
F

-

G

-

Q

A

P

T

E

D

D

I

I

D

E

-

R

-

E

-

R

-

S

-

T

I

L

H

E

A

S

L

K

A

F

G

G

I

V

E

K

E

A

V

Y

T

Y

A

-

M

L

S

N

L

A

D
|
D

V
x
L

T

S

S

D

T

A

A

Q

A

A

-

T

-

R

-

D

-

F

I

I

S

A

A

K

A

A

C

A

E

E

R

A

I

L

G

G

L

L

D

D

V

I

L

L

F

V

N

N

C
x
N

A
|
A

G
|
G

Y

I

V
x
Q

H

H

S

T

G

A

N

P

I

I

L

E

Q

E

C

F

D

P

E

V

A

D

A

K

W

W

A

N

R

A

S

I

M

I

D

A

L
|
L

N
|
N

V

L

T

S

A

A

M

V

Y

F

R

H

M

G

I

T

H

A

A

A

F

A

L

L

P

P

G

I

M

M

L

Q

A

K

R

Q

G

G

G

W

G

G

S

R

I

I

N

N

M
x
I

S

A

S
|
S

V

A

A
x
H

S

G

S

L

V

V

K

A

G

S

V

V

P

-

N

N

R
x
K

F

S

A

A

Y
|
Y

A

V

T

A

S

A

K
|
K

A

H

A

G

V

V

G

G

L

L

T

T

K

K

A

V

V

T

A

A

I

L

D

E

F

N

V

A

S

G

Q

K

G

G

I

I

R

T

C

C

N

N

A

A

I

I

C

C

P
|
P

G
|
G

T
x
W

V
|
V

D

R

S
x
T

P

P

S
x
L

L
x
V

R

E

Q

K

R
x
Q

I

I

A

E

D

A

Q
x
I

A

S

V

Q

Q

Q

Q

K

G

G

V

I

D

D

E

I

A

E

Q

A

V

A

Y

A

R

R

Q

E

F

L

L

L

-

A

D

E

R

K

Q

Q

P

P

M

S

G

L

R

Q

I

F

G

V

S

T

T

P

E

E

E

Q

I

L

A

G

Q

G

L

A

A

A

V

V

Y

F

L

L

G

S

S

S

D

A

A

A

S

A

A

D

Y

Q

T

M

T

T

G

G

A

T

I

T

H

L

V

S

I

L

D

D

G

G

M

W

S

T

active site: G15 (= G16), N114 (= N101), S142 (= S129), Y155 (= Y143), K159 (= K147), I200 (≠ Q188)
binding acetate ion: Q94 (≠ V81), H144 (≠ A131), K152 (≠ R140), W187 (≠ T175), L192 (≠ S180), Q196 (≠ R184)
binding nicotinamide-adenine-dinucleotide: G11 (≠ A12), S14 (≠ Q15), I16 (= I17), F36 (vs. gap), D63 (= D54), L64 (≠ V55), N90 (≠ C77), A91 (= A78), G92 (= G79), L113 (= L100), I140 (≠ M127), S142 (= S129), Y155 (= Y143), K159 (= K147), P185 (= P173), G186 (= G174), W187 (≠ T175), V188 (= V176), T190 (≠ S178), L192 (≠ S180), V193 (≠ L181)

6ixmC Crystal structure of the ketone reductase chkred20 from the genome of chryseobacterium sp. Ca49 complexed with NAD (see paper)
33% identity, 99% coverage: 3:245/246 of query aligns to 3:246/248 of 6ixmC

query
sites
6ixmC

L

L

Q

D

N

N

K

K

R

V

V

A

L

L

V

V

T

T

A
x
G

A

A

G

G

Q
x
S

G
|
G

I
|
I

G

G

L

L

A

A

S

V

A

A

I

H

A

S

F

Y

A

A

R

K

A

E

G

G

A

A

E

K

V

V

I

I

A

V

T

S

D
|
D

I
|
I

-

N

D

E

I

D

H

H

A

G

L

N

A

K

G

A

I

V

E

E

E

D

V

I

T

K

A

A

-

Q

-

G

-

E

-

A

-

S

-

F

M

V

S

K

L
x
A

D
|
D

V
x
T

T

S

S

N

T

P

A

E

I

V

S

E

A

A

A

L

C

V

E

K

R

R

I

T

-

V

-

E

-

I

-

Y

G

G

G

R

L

L

D

D

V

I

L

A

F

C

N

N

C
x
N

A
|
A

G

G

Y

-

V

I

H

G

S

G

G

E

N

Q

I

A

L

L

Q

A

C

G

D

D

E

Y

A

G

-

L

-

D

A

S

W

W

A

R

R

K

S

V

M

L

D

S

L

I

N

N

V

L

T

D

A

G

M

V

Y

F

R

Y

M

G

I

C

H

K

A

Y

F

E

L

L

P

E

G

Q

M

M

L

E

A

K

R

N

G

G

S

V

I

I

I

V

N

N

M
|
M

S

A

S
|
S

V

I

A

H

S

G

S

I

V

V

K

-

G

A

V

A

P

P

N

L

R

S

F

S

A

A

Y
|
Y

A

T

T

S

S

A

K
|
K

A

H

A

A

V

V

G

G

L

L

T

T

K

K

A

N

V

I

A

G

I

A

D

E

F

Y

V

G

S

Q

Q

K

G

N

I

I

R

R

C

C

N

N

A

A

I

V

C

G

P
|
P

G
x
A

T
x
Y

V
x
I

D

E

S

T

P

P

S
x
L

L

L

R

-

Q

-

R

-

I

-

A

-

D

-

Q

E

A

S

V

L

Q

T

Q

K

G

E

V

M

D

K

E

E

A

A

Q

-

V

-

Y

-

R

-

Q

-

F

L

L

I

D

S

R

K

Q

H

P

P

M

M

G

G

R

R

I

L

G

G

S

K

T

P

E

E

I

V

A

A

Q

E

L

L

A

V

V

L

Y

F

L

L

G

S

S

S

D

E

A

K

S

S

A

S

Y

F

T

M

T

T

G

G

A

G

I

Y

H

Y

V

L

I

V

D

D

G

G

M

Y

S

T

active site: G16 (= G16), S142 (= S129), Y155 (= Y143), K159 (= K147)
binding nicotinamide-adenine-dinucleotide: G12 (≠ A12), S15 (≠ Q15), G16 (= G16), I17 (= I17), D36 (= D36), I37 (= I37), A61 (≠ L53), D62 (= D54), T63 (≠ V55), N89 (≠ C77), A90 (= A78), M140 (= M127), S142 (= S129), Y155 (= Y143), K159 (= K147), P185 (= P173), A186 (≠ G174), Y187 (≠ T175), I188 (≠ V176), L192 (≠ S180)

2q2qD Structure of d-3-hydroxybutyrate dehydrogenase from pseudomonas putida (see paper)
35% identity, 98% coverage: 3:244/246 of query aligns to 2:252/255 of 2q2qD

query
sites
2q2qD

L

L

Q

K

N

G

K

K

R

T

V

A

L

L

V

V

T

T

A
x
G

A

S

G
x
T

Q
x
S

G
|
G

I
|
I

G

G

L

L

A

G

S

I

A

A

I

Q

A

V

F

L

A

A

R

R

A

A

G

G

A

A

E

N

V

I

I

V

A

L

T

N

-

G

-
x
F

-

G

-

D

-

P

-

A

-

P

-

A

-

L

-

A

D

E

I

I

D

A

I

R

H

H

A

G

L

V

A

K

G

A

I

V

E

H

V

P

T

A

A
x
D

M
x
L

S

S

L

-

D

D

V

V

T

A

S

Q

T

I

A

E

A

A

I

L

S

F

A

A

A

L

C

A

E

E

R

R

-

E

I

F

G

G

L

V

D

D

V

I

L

L

F

V

N

N

C
x
N

A

A

G
|
G

Y

I

V

Q

H

H

S

V

G

A

N

P

I

V

L

E

Q

Q

C

F

D

P

E

L

A

E

A

S

W

W

A

D

R

K

S

I

M

I

D

A

L
|
L

N

N

V

L

T

S

A

A

M

V

Y

F

R

H

M

G

I

T

H

R

A

L

F

A

L

L

P

P

G

G

M

M

L

R

A

A

R

R

G

N

G

W

G

G

S

R

I

I

N

N

M
x
I

S

A

S
|
S

V

V

A

H

S

G

S

L

V

V

K

-

G

G

V

S

P

T

N

G

R

K

F

A

A

A

Y
|
Y

A

V

T

A

S

A

K
|
K

A

H

A

G

V

V

G

G

L

L

T

T

K

K

A

V

V

V

A

G

I

L

D

E

F

T

V

A

S

T

Q

S

G

N

I

V

R

T

C

C

N

N

A

A

I

I

C

C

P
|
P

G
|
G

T
x
W

V
|
V

D

L

S
x
T

P

P

S
x
L

L
x
V

R

Q

Q

K

R

Q

I

I

A

D

D

D

Q
x
R

A

A

V

A

Q

N

Q

G

G

G

V

-

D

D

E

P

A

L

Q

Q

V

A

Y

Q

R

H

Q

D

F

L

L

L

-

A

D

E

R

K

Q

Q

P

P

M

S

G

L

R

A

I

F

G

V

S

T

T

P

E

E

E

H

I

L

A

G

Q

E

L

L

A

V

V

L

Y

F

L

L

G

C

S

S

D

E

A

A

S

G

A

S

Y

Q

T

V

T

R

G

G

A

A

I

A

H

W

V

N

I

V

D

D

G

G

M

W

active site: G15 (= G16), S138 (= S129), Y151 (= Y143), K155 (= K147), R196 (≠ Q188)
binding nicotinamide-adenine-dinucleotide: G11 (≠ A12), T13 (≠ G14), S14 (≠ Q15), G15 (= G16), I16 (= I17), F36 (vs. gap), D59 (≠ A50), L60 (≠ M51), N86 (≠ C77), G88 (= G79), L109 (= L100), I136 (≠ M127), S138 (= S129), Y151 (= Y143), K155 (= K147), P181 (= P173), G182 (= G174), W183 (≠ T175), V184 (= V176), T186 (≠ S178), L188 (≠ S180), V189 (≠ L181)

2cfcA Structural basis for stereo selectivity in the (r)- and (s)-hydroxypropylethane thiosulfonate dehydrogenases (see paper)
35% identity, 96% coverage: 9:245/246 of query aligns to 6:248/250 of 2cfcA

query
sites
2cfcA

L

I

V

V

T

T

A
x
G

A

A

G

S

Q
x
S

G
|
G

I
x
N

G

G

L

L

A

A

S

I

A

A

I

T