SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_014266824.1 NCBI__GCF_000178955.2:WP_014266824.1 to proteins with known functional sites using BLASTp with E ≤ 0.001.

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

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

4hp8B Crystal structure of a putative 2-deoxy-d-gluconate 3-dehydrogenase from agrobacterium tumefaciens (target efi-506435) with bound NADP
55% identity, 95% coverage: 14:259/259 of query aligns to 4:246/246 of 4hp8B

query
sites
4hp8B

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active site: G19 (= G29), S138 (= S151), V148 (= V161), Y151 (= Y164), K155 (= K168)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G15 (= G25), N17 (≠ A27), T18 (≠ S28), G19 (= G29), L20 (= L30), R40 (= R51), R41 (= R52), D63 (= D71), F64 (≠ L72), N85 (= N98), G87 (= G100), I88 (≠ T101), I136 (= I149), Y151 (= Y164), K155 (= K168), P181 (= P194), G182 (= G195), I184 (≠ F197), T186 (= T199), N188 (= N201), T189 (= T202)

4za2D Crystal structure of pectobacterium carotovorum 2-keto-3-deoxy-d- gluconate dehydrogenase complexed with NAD+ (see paper)
50% identity, 97% coverage: 10:259/259 of query aligns to 2:247/247 of 4za2D

query
sites
4za2D

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binding nicotinamide-adenine-dinucleotide: G17 (= G25), D19 (≠ A27), L22 (= L30), I42 (≠ N50), D65 (= D71), M66 (≠ L72), N92 (= N98), A93 (= A99), G94 (= G100), L115 (≠ V121), I143 (= I149), S145 (= S151), Y158 (= Y164), K162 (= K168), G189 (= G195), M191 (≠ F197), T193 (= T199), N195 (= N201)

3uf0A Crystal structure of a putative NAD(p) dependent gluconate 5- dehydrogenase from beutenbergia cavernae(efi target efi-502044) with bound NADP (low occupancy)
50% identity, 94% coverage: 14:257/259 of query aligns to 3:247/249 of 3uf0A

query
sites
3uf0A

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active site: G18 (= G29), S141 (= S151), V151 (= V161), Y154 (= Y164), K158 (= K168)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G14 (= G25), S17 (= S28), G18 (= G29), I19 (≠ L30), R39 (≠ N50), D63 (= D71), L64 (= L72), N89 (= N98), G91 (= G100), I92 (≠ T101), I139 (= I149), A140 (= A150), S141 (= S151), Y154 (= Y164), K158 (= K168), P184 (= P194), G185 (= G195), V187 (≠ F197), T189 (= T199), N191 (= N201), T192 (= T202)

1vl8B Crystal structure of gluconate 5-dehydrogenase (tm0441) from thermotoga maritima at 2.07 a resolution
45% identity, 94% coverage: 13:256/259 of query aligns to 1:249/252 of 1vl8B

query
sites
1vl8B

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active site: G17 (= G29), S143 (= S151), I154 (≠ V161), Y157 (= Y164), K161 (= K168)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G13 (= G25), R16 (≠ S28), G17 (= G29), L18 (= L30), S37 (≠ G49), R38 (vs. gap), C63 (≠ A70), D64 (= D71), V65 (≠ L72), A91 (≠ N98), A92 (= A99), G93 (= G100), I94 (≠ T101), V114 (= V121), I141 (= I149), S143 (= S151), Y157 (= Y164), K161 (= K168), P187 (= P194), G188 (= G195), Y190 (≠ F197), T192 (= T199), M194 (≠ N201), T195 (= T202)

4jroC Crystal structure of 3-oxoacyl-[acyl-carrier protein]reductase (fabg) from listeria monocytogenes in complex with NADP+
42% identity, 93% coverage: 16:257/259 of query aligns to 3:246/247 of 4jroC

query
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4jroC

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Q

K

F

A

V

V

A

S

R

R

D

T

M

M

I

M

S

-

R

K

E

Q

A

R

A

A

G

G

K

K

I

I

V

I

N

N

I

M

A

A

S
|
S

L

V

S

G

F

L

Q

I

G

G

G

N

I

A

R

G

V
x
Q

P

A

A

N

Y
|
Y

A

V

A

A

S

S

K
|
K

G

A

G

G

V

V

A

I

Q

G

L

L

T

T

K

K

A

T

L

T

A

A

N

R

E

E

W

L

A

A

P

P

K

R

G

G

I

I

R

N

V

V

N

N

A

A

I

V

A

A

P
|
P

G

G

Y

F

F
x
I

S

T

T
|
T

T

D

N

M

T

T

E

D

A

K

L

L

Q

-

A

-

D

D

E

E

T

K

R

T

N

K

R

E

Q

A

I

M

L

L

E

A

R

Q

I

I

P

P

A

L

A

G

R

A

W

Y

G

G

K

T

P

T

Q

E

D

D

L

I

A

A

G

N

A

A

A

V

L

L

F

F

L

L

S

A

S

S

A

D

A

A

S

S

N

K

Y

Y

V

I

T

T

G

G

T

Q

V

T

L

L

T

S

V

V

D

D

G

G

W

M

M

V

active site: G16 (= G29), S142 (= S151), Q152 (≠ V161), Y155 (= Y164), K159 (= K168)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G12 (= G25), S14 (≠ A27), R15 (≠ S28), G16 (= G29), I17 (≠ L30), N35 (≠ H48), Y36 (≠ G49), N37 (= N50), G38 (≠ R51), S39 (≠ R52), N63 (≠ D71), V64 (≠ L72), N90 (= N98), A91 (= A99), I93 (≠ T101), I113 (≠ V121), S142 (= S151), Y155 (= Y164), K159 (= K168), P185 (= P194), I188 (≠ F197), T190 (= T199)

5u9pB Crystal structure of a gluconate 5-dehydrogenase from burkholderia cenocepacia j2315 in complex with NADP and tartrate
43% identity, 95% coverage: 11:255/259 of query aligns to 9:256/261 of 5u9pB

query
sites
5u9pB

L

L

D

D

L

R

F

F

R

R

L

L

D

D

G

G

K

R

V

R

A

A

L

L

V

I

T

T

G
|
G

A

S

A

G

S
x
R

G
|
G

L
x
I

G

G

A

L

A

T

I

L

A

A

T

R

A

G

L

L

A

A

Q

E

A

A

G

G

A

A

E

A

V

I

A

V

V

I

H

N

G

-

N

D

R
|
R

R

N

P

E

A

E

T

K

E

A

T

A

A

T

M

L

A

A

I

R

G

R

D

F

K

R

A

D

A

E

A

G

F

F

Q

A

A

A

D

D

L

H

S

A

S

V

T

F

S
x
D

G
x
V

A

A

E

E

S

H

-

A

-

Q

L

V

F

R

G

A

A

A

V

I

K

D

E

E

-

F

-

E

-

A

R

R

F

V

G

G

R

A

V

I

D

D

I

I

L

L

V

V

N

N

N
|
N

A
|
A

G

G

T

-

I

I

H

Q

R

R

N

R

A

A

A

P

E

L

D

D

T

A

L

F

L

E

-

P

E

D

D

D

W

W

Q

H

H

A

V

L

L

M

Q

R

V

V

N

N

L

L

T

D

S

G

V

V

F

F

Q

N

L

V

S

A

Q

Q

F

A

V

V

A

A

R

R

D

H

M

M

I

I

S

A

R

R

E

-

A

G

A

H

G

G

K

K

I

I

V

I

N

N

I
|
I

A

C

S
|
S

L

V

L

Q

S

S

F

E

Q

L

G

A

G

R

I

P

R

T

V

I

P

A

A

P

Y
|
Y

A

A

S

T

K
|
K

G

G

G

A

V

V

A

R

Q

M

L

L

T

T

K

K

A

G

L

M

A

C

N

A

E

D

W

W

A

A

P

R

K

Y

G

G

I

I

R

Q

V

A

N

N

A

G

I

L

A

A

P
|
P

G

G

Y

Y

F
|
F

S

E

T
|
T

T

E

N
x
L

T
x
N

E

R

A

A

L

L

Q

V

A

D

D

D

E

A

T

A

R

F

N

S

R

D

Q

W

I

L

L

C

E

K

R

R

I

T

P

P

A

A

A

G

R

R

W

W

G

G

K

Q

P

V

Q

D

D

E

L

L

A

C

G

G

A

A

L

I

F

F

L

L

S

A

S

S

A

A

S

S

N

D

Y

F

V

V

T

N

G

G

T

Q

V

T

L

L

T

F

V

V

D

D

G

G

active site: G27 (= G29), S152 (= S151), Y165 (= Y164), K169 (= K168)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G23 (= G25), R26 (≠ S28), G27 (= G29), I28 (≠ L30), R48 (= R51), D73 (≠ S76), V74 (≠ G77), N100 (= N98), A101 (= A99), I150 (= I149), Y165 (= Y164), K169 (= K168), P195 (= P194), F198 (= F197), T200 (= T199), L202 (≠ N201), N203 (≠ T202)

3o03A Quaternary complex structure of gluconate 5-dehydrogenase from streptococcus suis type 2 (see paper)
39% identity, 95% coverage: 11:257/259 of query aligns to 4:247/254 of 3o03A

query
sites
3o03A

L

L

D

D

L

Q

F

F

R

S

L

L

D

K

G

G

K

K

V

I

A

A

L

L

V

V

T

T

G
|
G

A

A

A

S

S
x
Y

G
|
G

L
x
I

G

G

A

F

A

A

I

I

A

A

T

S

A

A

L

Y

A

A

Q

K

A

A

G

G

A

A

E

T

V

I

A

V

V

F

H

N

G
x
D

N
x
I

R

N

R

Q

P

E

A
x
L

T

V

E

D

T

R

A

G

M

M

A

A

I

A

-

Y

-

K

-

A

G

G

D

I

K

N

A

A

A

H

A

G

F

Y

Q

V

A

C

D
|
D

L
x
V

S

T

S

D

T

E

S

D

G

G

A

I

E

Q

S

A

L

M

F

V

G

A

A

Q

V

I

K

E

E

S

R

E

F

V

G

G

R

I

V

I

D

D

I

I

L

L

V

V

N

N

N
|
N

A
|
A

G
|
G

T

I

I
|
I

H

R

R
|
R

N

V

A

P

A

M

E

I

D

E

T

M

L

T

L

A

E

A

D

Q

W

F

Q

R

H

Q

V

V

L

I

Q

D

V

I

N

D

L

L

T

N

S

A

V

P

F

F

Q

I

L

V

S

S

Q

K

F

A

V

V

A

I

R

P

D

S

M

M

I

I

S

-

R

K

E

K

A

G

A

H

G

G

K

K

I

I

V

I

N

N

I
|
I

A

C

S
|
S

L
x
M

S

S

F

E

Q

L

G

G

G
x
R

I

E

R

T

V
|
V

P

S

A

A

Y
|
Y

A

A

S

A

K
|
K

G

G

V

L

A

K

Q

M

L

L

T

T

K

K

A

N

L

I

A

A

N

S

E

E

W

Y

A

G

P

E

K

A

G

N

I

I

R

Q

V

C

N

N

A

G

I

I

A

G

P
|
P

G

G

Y

Y

F

I

S

A

T

T

T

P

N

Q

T

T

E

H

A

P

L

F

Q

-

A

-

D

-

E

-

T

-

R

-

N

D

R

Q

Q

F

I

I

L

I

E

A

R

K

I

T

P

P

A

A

R

R

W

W

G

G

K

E

P

A

Q

E

D

D

L

L

A

M

G

G

A

P

A

A

L

V

F

F

L

L

S

A

S

S

A

D

A

A

S

S

N

N

Y

F

V

V

T

N

G

G

T

H

V

I

L

L

T

Y

V

V

D

D

G

G

W

I

M

L

active site: G22 (= G29), S147 (= S151), V157 (= V161), Y160 (= Y164), K164 (= K168)
binding calcium ion: S147 (= S151), M148 (≠ L152), P190 (= P194)
binding D-gluconic acid: I99 (= I102), R101 (= R104), S147 (= S151), M149 (≠ L153), R154 (≠ G158), Y160 (= Y164)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G18 (= G25), Y21 (≠ S28), G22 (= G29), I23 (≠ L30), D42 (≠ G49), I43 (≠ N50), L47 (≠ A54), D68 (= D71), V69 (≠ L72), N95 (= N98), A96 (= A99), G97 (= G100), I145 (= I149), Y160 (= Y164), K164 (= K168), P190 (= P194)

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)
39% identity, 94% coverage: 13:256/259 of query aligns to 3:244/247 of 3op4A

query
sites
3op4A

L

F

F

M

R

N

L

L

D

E

G

G

K

K

V

V

A

A

L

L

V

V

T

T

G
|
G

A

A

A
x
S

S
x
R

G

G

L
x
I

G

G

A

K

A

A

I

I

A

A

T

E

A

L

L

L

A

A

Q

E

A

R

G

G

A

A

E

K

V

V

-

I

A

G

V

T

H

A

G
x
T

N

S

R

E

R

S

P

G

A

A

T

Q

E

A

T

I

A

S

M

D

A

Y

I

L

G

G

D

D

K

N

A

G

A

K

A

G

F

M

Q

A

A

L

D
x
N

L
x
V

S

T

S

N

T

P

S

E

G

S

A

I

E

E

S

A

L

V

F

L

G

K

A

A

V

I

K

T

E

D

R

E

F

F

G

G

R

G

V

V

D

D

I

I

L

L

V

V

N

N

N
|
N

A
|
A

G

G

T
x
I

I

T

H

R

R

D

N

N

A

L

E

M

D

R

T

M

L

K

L

E

E

E

D

E

W

W

Q

S

H

D

V

I

L

M

Q

E

V

T

N

N

L

L

T

T

S

S

V

I

F

F

Q

R

L

L

S

S

Q

K

F

A

V

V

A

L

R

R

D

G

M

M

I

M

S

K

R

K

E

R

A

-

A

Q

G

G

K

R

I

I

V

I

N

N

I
x
V

A

G

S
|
S

L

V

S

G

F

T

Q

M

G

G

G

N

I

A

R

G

V

Q

P

A

A

N

Y
|
Y

A

A

S

A

K
|
K

G

A

G

G

V

V

A

I

Q

G

L

F

T

T

K

K

A

S

L

M

A

A

N

R

E

E

W

V

A

A

P

S

K

R

G

G

I

V

R

T

V

V

N

N

A

T

I

V

A

A

P
|
P

G
|
G

Y

F

F
x
I

S

E

T
|
T

T

D

N
x
M

T

T

E

K

A

A

L

L

Q

N

A

-

D

D

E

E

T

Q

R

R

N

T

R

-

Q

A

I

T

L

L

E

A

R

Q

I

V

P

P

A

A

A

G

R

R

W

L

G

G

K

D

P

P

Q

R

D

E

L

I

A

A

G

S

A

A

A

V

L

A

F

F

L

L

S

A

S

S

A

P

A

E

S

A

N

A

Y

Y

V

I

T

T

G

G

T

E

V

T

L

L

T

H

V

V

D

N

G

G

W

M

binding nadp nicotinamide-adenine-dinucleotide phosphate: G15 (= G25), S17 (≠ A27), R18 (≠ S28), I20 (≠ L30), T40 (≠ G49), N62 (≠ D71), V63 (≠ L72), N89 (= N98), A90 (= A99), I92 (≠ T101), V139 (≠ I149), S141 (= S151), Y154 (= Y164), K158 (= K168), P184 (= P194), G185 (= G195), I187 (≠ F197), T189 (= T199), M191 (≠ N201)

4nbuB Crystal structure of fabg from bacillus sp (see paper)
39% identity, 94% coverage: 15:257/259 of query aligns to 4:243/244 of 4nbuB

query
sites
4nbuB

R

R

L

L

D

Q

G

D

K

K

V

V

A

A

L

I

V

I

T

T

G
|
G

A

A

S
x
N

G
|
G

L
x
I

G

G

A

L

A

E

I

A

A

A

T

R

A

V

L

F

A

M

Q

K

A

E

G

G

A

A

E

K

V

V

A

V

V

I

H

A

G
x
D

N
x
F

R

N

R

E

P

A

A

A

T

G

E

K

T

E

A

A

M

V

A

E

I

A

G

N

D

P

K

G

A

V

A

F

F

I

Q

R

A
x
V

D
|
D

L
x
V

S

S

S

D

T

R

S

E

G

S

A

V

E

H

S

R

L

L

F

V

G

E

A

N

V

V

K

A

E

E

R

R

F

F

G

G

R

K

V

I

D

D

I

I

L

L

V

I

N

N

N
|
N

A
|
A

G
|
G

T
x
I

I

T

H

R

R
x
D

N

S

A

M

A

L

E

S

D
x
K

T

M

L

T

L

V

E

D

D

Q

W

F

Q

Q

H

Q

V

V

L

I

Q

N

V

V

N
|
N

L

L

T

T

S

G

V

V

F

F

Q

H

L

C

S

T

Q

Q

F

A

V

V

A

L

R

P

D

Y

M

M

I

-

S

A

R

E

E

Q

A

G

A

K

G

G

K

K

I

I

V

I

N

N

I
x
T

A

S

S
|
S

L

V

L

T

S

G

F

T

Q

Y

G

G

G
x
N

I
x
V

R

G

V
x
Q

P

T

A

N

Y
|
Y

A

A

S

A

K
|
K

G

A

G

G

V

V

A

I

Q

G

L

M

T

T

K

K

A

T

L

W

A

A

N

K

E

E

W

L

A

A

P

R

K

K

G

G

I

I

R

N

V

V

N

N

A

A

I

V

A

A

P
|
P

G

G

Y
x
F

F

-

S

-

T
|
T

T

E

N
x
T

T

A

E
x
M

A

V

L

A

Q

E

A

V

D

P

E

E

T

K

R

V

N

I

R

E

Q
x
K

I

M

L

K

E

A

R

Q

I

V

P

P

A

M

A

G

R

R

W

L

G

G

K

K

P

P

Q

E

D

D

L

I

A

A

G

N

A

A

A

Y

L

L

F

F

L

L

S

A

S

S

A

H

A

E

S

S

N

D

Y

Y

V

V

T

N

G

G

T

H

V

V

L

L

T

H

V

V

D

D

G

G

W

I

M

M

active site: G18 (= G29), N111 (= N122), S139 (= S151), Q149 (≠ V161), Y152 (= Y164), K156 (= K168)
binding acetoacetyl-coenzyme a: D93 (≠ R104), K98 (≠ D109), S139 (= S151), N146 (≠ G158), V147 (≠ I159), Q149 (≠ V161), Y152 (= Y164), F184 (≠ Y196), M189 (≠ E203), K200 (≠ Q214)
binding 1,4-dihydronicotinamide adenine dinucleotide: G14 (= G25), N17 (≠ S28), G18 (= G29), I19 (≠ L30), D38 (≠ G49), F39 (≠ N50), V59 (≠ A70), D60 (= D71), V61 (≠ L72), N87 (= N98), A88 (= A99), G89 (= G100), I90 (≠ T101), T137 (≠ I149), S139 (= S151), Y152 (= Y164), K156 (= K168), P182 (= P194), F184 (≠ Y196), T185 (= T199), T187 (≠ N201), M189 (≠ E203)

4i08A Crystal structure of beta-ketoacyl-acyl carrier protein reductase (fabg) from vibrio cholerae in complex with NADPH (see paper)
38% identity, 94% coverage: 13:256/259 of query aligns to 3:240/243 of 4i08A

query
sites
4i08A

L

F

F

M

R

N

L

L

D

E

G

G

K

K

V

V

A

A

L

L

V

V

T

T

G
|
G

A

A

A
x
S

S
x
R

G
|
G

L
x
I

G

G

A

K

A

A

I

I

A

A

T

E

A

L

L

L

A

A

Q

E

A

R

G

G

A

A

E

K

V

V

-

I

A

G

V

T

H

A

G
x
T

N

S

R

E

R

S

P

G

A

A

T

Q

E

A

T

I

A

S

M

D

A

Y

I

L

G

G

D

D

K

N

A

G

A

K

A

G

F

M

Q

A

A

L

D
x
N

L
x
V

S

T

S

N

T

P

S

E

G

S

A

I

E

E

S

A

L

V

F

L

G

K

A

A

V

I

K

T

E

D

R

E

F

F

G

G

R

G

V

V

D

D

I

I

L

L

V

V

N

N

N
|
N

A
|
A

G

G

T

I

I

T

H

R

R

D

N

N

A

L

E

M

D

R

T

M

L

K

L

E

E

E

D

E

W

W

Q

S

H

D

V

I

L

M

Q

E

V

T

N
|
N

L

L

T

T

S

S

V

I

F

F

Q

R

L

L

S

S

Q

K

F

A

V

V

A

L

R

R

D

G

M

M

I

M

S

K

R

K

E

R

A

-

A

Q

G

G

K

R

I

I

V

I

N

N

I

V

A
x
G

S
|
S

L

V

S

G

F

T

Q

M

G

G

G

N

I

A

R

G

V
x
Q

P

A

A

N

Y
|
Y

A

A

S

A

K
|
K

G

A

G

G

V

V

A

I

Q

G

L

F

T

T

K

K

A

S

L

M

A

A

N

R

E

E

W

V

A

A

P

S

K

R

G

G

I

V

R

T

V

V

N

N

A

T

I

V

A

A

P
|
P

G
|
G

Y

F

F

I

S

E

T
|
T

T

D

N

-

T

-

E

-

A

-

L

-

Q

M

A

N

D

D

E

E

T

Q

R

R

N

T

R

-

Q

A

I

T

L

L

E

A

R

Q

I

V

P

P

A

A

A

G

R

R

W

L

G

G

K

D

P

P

Q

R

D

E

L

I

A

A

G

S

A

A

A

V

L

A

F

F

L

L

S

A

S

S

A

P

A

E

S

A

N

A

Y

Y

V

I

T

T

G

G

T

E

V

T

L

L

T

H

V

V

D

N

G

G

W

M

active site: G19 (= G29), N113 (= N122), S141 (= S151), Q151 (≠ V161), Y154 (= Y164), K158 (= K168)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G15 (= G25), S17 (≠ A27), R18 (≠ S28), I20 (≠ L30), T40 (≠ G49), N62 (≠ D71), V63 (≠ L72), N89 (= N98), A90 (= A99), G140 (≠ A150), S141 (= S151), Y154 (= Y164), K158 (= K168), P184 (= P194), G185 (= G195), T189 (= T199)

4dmmB 3-oxoacyl-[acyl-carrier-protein] reductase from synechococcus elongatus pcc 7942 in complex with NADP
42% identity, 93% coverage: 16:257/259 of query aligns to 3:238/240 of 4dmmB

query
sites
4dmmB

L

L

D

T

G

D

K

R

V

I

A

A

L

L

V

V

T

T

G
|
G

A

A

A
x
S

S
x
R

G
|
G

L
x
I

G

G

A

R

A

A

I

I

A

A

T

L

A

E

L

L

A

A

Q

A

A

A

G

G

A

A

E

K

V

V

A

A

V

V

H

N

-

Y

-
x
A

-
x
S

-

A

G

G

N

A

R

A

R

D

P

E

A

V

T

V

E

A

T

A

A

I

M

A

A

A

I

A

G

G

D

G

K

E

A

A

A

F

A

A

F

V

Q

K

A
|
A

D
|
D

L
x
V

S

S

S

Q

T

E

S

S

G

E

A

V

E

E

S

A

L

L

F

F

G

A

A

A

V

V

K

I

E

E

R

R

F

W

G

G

R

R

V

L

D

D

I

V

L

L

V

V

N

N

N
|
N

A
|
A

G

G

T

I

I

T

H

R

R

-

N

-

A

-

E

-

D

D

T

T

L

L

-

L

-

R

-

M

-

K

-

R

E

D

D

D

W

W

Q

Q

H

S

V

V

L

L

Q

D

V
x
L

N

N

L

L

T

G

S

G

V

V

F

F

Q

L

L

C

S

S

Q

R

F

A

V

A

A

A

R

K

D

I

M

M

I

L

S

-

R

K

E

Q

A

R

A

S

G

G

K

R

I

I

V

I

N

N

I
|
I

A

A

S
|
S

L

V

S

G

F

E

Q

M

G

G

G

N

I

P

R

G

V
x
Q

P

A

A

N

Y
|
Y

A

S

A

A

S

A

K
|
K

G

A

G

G

V

V

A

I

Q

G

L

L

T

T

K

K

A

T

L

V

A

A

N

K

E

E

W

L

A

A

P

S

K

R

G

G

I

I

R

T

V

V

N

N

A

A

I

V

A

A

P
|
P

G
|
G

Y

F

F
x
I

S

A

T
|
T

T

D

N
x
M

T

T

E

-

A

-

L

-

Q

-

A

-

D

-

E

-

T

-

R

-

N

-

R

-

Q

S

I

L

L

L

E

E

R

V

I

I

P

P

A

L

A

G

R

R

W

Y

G

G

K

E

P

A

Q

A

D

E

L

V

A

A

G

G

A

V

L

R

F

F

L

L

S

A

-

D

A

P

A

A

S

A

N

A

Y

Y

V

I

T

T

G

G

T

Q

V

V

L

I

T

N

V

I

D

D

G

G

W

L

M

V

active site: G16 (= G29), S142 (= S151), Q152 (≠ V161), Y155 (= Y164), K159 (= K168)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G12 (= G25), S14 (≠ A27), R15 (≠ S28), G16 (= G29), I17 (≠ L30), A37 (vs. gap), S38 (vs. gap), S39 (vs. gap), A62 (= A70), D63 (= D71), V64 (≠ L72), N90 (= N98), A91 (= A99), L113 (≠ V121), I140 (= I149), S142 (= S151), Y155 (= Y164), K159 (= K168), P185 (= P194), G186 (= G195), I188 (≠ F197), T190 (= T199), M192 (≠ N201)

4b79A The aeropath project and pseudomonas aeruginosa high-throughput crystallographic studies for assessment of potential targets in early stage drug discovery. (see paper)
41% identity, 93% coverage: 18:257/259 of query aligns to 10:234/236 of 4b79A

query
sites
4b79A

G

G

K

Q

V

Q

A

V

L

L

V

V

T

T

G
|
G

A

G

A
x
S

S
|
S

G
|
G

L
x
I

G

G

A

A

I

I

A

A

T

M

A

Q

L

F

A

A

Q

E

A

L

G

G

A

A

E

E

V

V

A

V

-

A

-

L

-

G

-
x
L

-

D

-

A

-

D

-

G

V

V

H

H

G

A

N

P

R

R

R

H

P

P

A

R

T

I

E

R

T

R

A

E

M

-

A

-

I

-

G

-

D

-

K

-

A

-

F

-

Q

E

A
x
L

D
|
D

L
x
I

S

T

S

D

T

S

S

Q

G

R

A

L

E

Q

S

R

L

L

F

F

G

-

A

-

V

-

K

-

E

E

R

A

F

L

G

P

R

R

V

L

D

D

I

V

L

L

V

V

N

N

N
|
N

A

A

G
|
G

T

-

I

I

H

S

R

R

N

D

A

R

A

-

E

E

D

E

T

Y

L

D

L

L

E

A

D

T

W

F

Q

E

H

R

V

V

L

L

Q

R

V
x
L

N

N

L

L

T

S

S

A

V

A

F

M

Q

L

L

A

S

S

Q

Q

F

-

V

L

A

A

R

R

D

P

M

L

I

L

S

A

R

Q

E

R

A

G

A

-

G

G

K

S

I

I

V

L

N

N

I
|
I

A

A

S
|
S

L

M

L

Y

S

S

F

T

Q

F

G

G

G

S

I

A

R

D

V
x
R

P

P

A

A

Y
|
Y

A

S

A

A

S

S

K
|
K

G

G

G

A

V

I

A

V

Q

Q

L

L

T

T

K

R

A

S

L

L

A

A

N

C

E

E

W

Y

A

A

P

A

K

E

G

R

I

I

R

R

V

V

N

N

A

A

I

I

A

A

P
|
P

G
|
G

Y

W

F
x
I

S

D

T
|
T

T

P

N

-

T

-

E

-

A

-

L

-

Q

K

A

A

D

D

E

V

T

E

R

A

N

T

R

R

Q

R

I

I

L

M

E

Q

R

R

I

T

P

P

A

L

A

A

R

R

W

W

G

G

K

E

P

A

Q

P

D

E

L

V

A

A

G

S

A

A

L

A

F

F

L

L

S

C

S

G

A

P

A

G

S

A

N

S

Y

F

V

V

T

T

G

G

T

A

V

V

L

L

T

A

V

V

D

D

G

G

W

Y

M

L

active site: G21 (= G29), S133 (= S151), R143 (≠ V161), Y146 (= Y164), K150 (= K168)
binding nicotinamide-adenine-dinucleotide: G17 (= G25), S19 (≠ A27), S20 (= S28), G21 (= G29), I22 (≠ L30), L42 (vs. gap), L60 (≠ A70), D61 (= D71), I62 (≠ L72), N84 (= N98), G86 (= G100), L105 (≠ V121), I131 (= I149), Y146 (= Y164), K150 (= K168), P176 (= P194), G177 (= G195), I179 (≠ F197), T181 (= T199)

5b4tA Crystal structure of d-3-hydroxybutyrate dehydrogenase from alcaligenes faecalis complexed with NAD+ and a substrate d-3- hydroxybutyrate (see paper)
38% identity, 94% coverage: 16:259/259 of query aligns to 2:260/260 of 5b4tA

query
sites
5b4tA

L

L

D

K

G

G

K

K

V

K

A

A

L

V

V

V

T

T

G
|
G

A

S

A
x
T

S

S

G
|
G

L
x
I

G

G

A

L

A

A

I

M

A

A

T

T

A

E

L

L

A

A

Q

K

A

A

G

G

A

A

E

D

V

V

A

V

V

I

H

N

G

G

N
x
F

R

G

R

Q

P

P

A

E

-

D

-

I

-

E

-

R

-

E

-

R

T

S

E

T

T

L

A

E

M

S

A

K

I

F

G

G

D

V

K

K

A

A

A

Y

F

L

Q

N

A

A

D
|
D

L
|
L

S

S

S

D

T

A

S

Q

G

A

A

T

E

R

S

D

L

F

F

I

G

A

A

K

V

A

K

A

E

E

R

A

F

L

G

G

R

G

V

L

D

D

I

I

L

L

V

V

N

N

N
|
N

A

A

G
|
G

T

I

I
x
Q

H

H

R

T

N

A

A

P

A

I

E

E

D

E

T

F

L

P

L

V

E

D

D

K

W

W

Q

N

H

A

V

I

L

I

Q

A

V
x
L

N
|
N

L

L

T

S

S

A

V

V

F

F

Q

H

L

-

S

G

Q

T

F

A

V

A

A

A

R

L

D

P

M

I

I

M

S

Q

R

K

E

Q

A

G

A

W

G

G

K

R

I

I

V

I

N

N

I
|
I

A

A

S
|
S

L

A

L
x
H

S

G

F

L

Q

V

G

A

G

S

I

V

R

N

V
x
K

P

S

A

A

Y
|
Y

A

V

A

A

S

A

K
|
K

G

H

G

G

V

V

A

V

Q

G

L

L

T

T

K

K

A

V

L

T

A

A

N

L

E

E

W

N

A

A

P

G

K

K

G

G

I

I

R

T

V

C

N

N

A

A

I

I

A

C

P
|
P

G
|
G

Y
x
W

F
x
V

S

R

T
|
T

-

P

-
x
L

-
x
V

-

E

T

K

N
x
Q

T

I

E

E

A

A

L
x
I

Q

S

A

Q

D

Q

-

K

-

G

-

I

-

D

-

I

E

E

T

A

R

A

N

A

R

R

Q

E

I

L

L

L

-

A

E

E

R

K

I

Q

P

P

A

S

A

L

R

Q

W

F

G

V

K

T

P

P

Q

E

D

Q

L

L

A

G

G

G

A

A

L

V

F

F

L

L

S

S

A

A

S

A

N

D

Y

Q

V

M

T

T

G

G

T

T

V

T

L

L

T

S

V

L

D

D

G

G

W

W

M

T

G

A

R

R

active site: G15 (= G29), N114 (= N122), S142 (= S151), Y155 (= Y164), K159 (= K168), I200 (≠ L205)
binding (3R)-3-hydroxybutanoic acid: Q94 (≠ I102), S142 (= S151), H144 (≠ L153), K152 (≠ V161), Y155 (= Y164), W187 (≠ Y196), Q196 (≠ N201)
binding nicotinamide-adenine-dinucleotide: G11 (= G25), T13 (≠ A27), G15 (= G29), I16 (≠ L30), F36 (≠ N50), D63 (= D71), L64 (= L72), N90 (= N98), G92 (= G100), L113 (≠ V121), I140 (= I149), Y155 (= Y164), K159 (= K168), P185 (= P194), G186 (= G195), W187 (≠ Y196), V188 (≠ F197), T190 (= T199), L192 (vs. gap), V193 (vs. gap)

3w8dA Crystal structure of d-3-hydroxybutyrate dehydrogenase from alcaligenes faecalis complexed with NAD+ and an inhibitor methylmalonate
38% identity, 94% coverage: 16:259/259 of query aligns to 2:260/260 of 3w8dA

query
sites
3w8dA

L

L

D

K

G

G

K

K

V

K

A

A

L

V

V

V

T

T

G
|
G

A

S

A
x
T

S
|
S

G
|
G

L
x
I

G

G

A

L

A

A

I

M

A

A

T

T

A

E

L

L

A

A

Q

K

A

A

G

G

A

A

E

D

V

V

A

V

V

I

H

N

G

G

N
x
F

R

G

R

Q

P

P

A

E

-

D

-

I

-

E

-

R

-

E

-

R

T

S

E

T

T

L

A

E

M

S

A

K

I

F

G

G

D

V

K

K

A

A

A

Y

F

L

Q

N

A
|
A

D
|
D

L
|
L

S

S

S

D

T

A

S

Q

G

A

A

T

E

R

S

D

L

F

F

I

G

A

A

K

V

A

K

A

E

E

R

A

F

L

G

G

R

G

V

L

D

D

I

I

L

L

V

V

N

N

N
|
N

A
|
A

G
|
G

T

I

I
x
Q

H

H

R

T

N

A

A

P

A

I

E

E

D

E

T

F

L

P

L

V

E

D

D

K

W

W

Q

N

H

A

V

I

L

I

Q

A

V
x
L

N
|
N

L

L

T

S

S

A

V

V

F

F

Q

H

L

-

S

G

Q

T

F

A

V

A

A

A

R

L

D

P

M

I

I

M

S

Q

R

K

E

Q

A

G

A

W

G

G

K

R

I

I

V

I

N

N

I

I

A

A

S
|
S

L

A

L
x
H

S

G

F

L

Q

V

G

A

G

S

I

V

R

N

V
x
K

P

S

A

A

Y
|
Y

A

V

A

A

S

A

K
|
K

G

H

G

G

V

V

A

V

Q

G

L

L

T

T

K

K

A

V

L

T

A

A

N

L

E

E

W

N

A

A

P

G

K

K

G

G

I

I

R

T

V

C

N

N

A

A

I

I

A

C

P
|
P

G
|
G

Y
x
W

F
x
V

S

R

T
|
T

-

P

-
x
L

-
x
V

-

E

T

K

N
x
Q

T

I

E

E

A

A

L
x
I

Q

S

A

Q

D

Q

-

K

-

G

-

I

-

D

-

I

E

E

T

A

R

A

N

A

R

R

Q

E

I

L

L

L

-

A

E

E

R

K

I

Q

P

P

A

S

A

L

R

Q

W

F

G

V

K

T

P

P

Q

E

D

Q

L

L

A

G

G

G

A

A

L

V

F

F

L

L

S

S

A

A

S

A

N

D

Y

Q

V

M

T

T

G

G

T

T

V

T

L

L

T

S

V

L

D

D

G

G

W
|
W

M

T

G

A

R

R

active site: G15 (= G29), N114 (= N122), S142 (= S151), Y155 (= Y164), K159 (= K168), I200 (≠ L205)
binding methylmalonic acid: Q94 (≠ I102), S142 (= S151), H144 (≠ L153), K152 (≠ V161), Y155 (= Y164), W187 (≠ Y196), Q196 (≠ N201), W257 (= W256)
binding nicotinamide-adenine-dinucleotide: G11 (= G25), T13 (≠ A27), S14 (= S28), G15 (= G29), I16 (≠ L30), F36 (≠ N50), A62 (= A70), D63 (= D71), L64 (= L72), N90 (= N98), A91 (= A99), G92 (= G100), L113 (≠ V121), S142 (= S151), Y155 (= Y164), K159 (= K168), P185 (= P194), G186 (= G195), W187 (≠ Y196), V188 (≠ F197), T190 (= T199), L192 (vs. gap), V193 (vs. gap)

3vdrA Crystal structure of d-3-hydroxybutyrate dehydrogenase, prepared in the presence of the substrate d-3-hydroxybutyrate and NAD(+) (see paper)
38% identity, 94% coverage: 16:259/259 of query aligns to 2:260/260 of 3vdrA

query
sites
3vdrA

L

L

D

K

G

G

K

K

V

K

A

A

L

V

V

V

T

T

G
|
G

A

S

A
x
T

S

S

G
|
G

L
x
I

G

G

A

L

A

A

I

M

A

A

T

T

A

E

L

L

A

A

Q

K

A

A

G

G

A

A

E

D

V

V

A

V

V

I

H

N

G

G

N
x
F

R

G

R

Q

P

P

A

E

-

D

-

I

-

E

-

R

-

E

-

R

T

S

E

T

T

L

A

E

M

S

A

K

I

F

G

G

D

V

K

K

A

A

A

Y

F

L

Q

N

A

A

D
|
D

L
|
L

S

S

S

D

T

A

S

Q

G

A

A

T

E

R

S

D

L

F

F

I

G

A

A

K

V

A

K

A

E

E

R

A

F

L

G

G

R

G

V

L

D

D

I

I

L

L

V

V

N

N

N
|
N

A
|
A

G
|
G

T

I

I
x
Q

H

H

R

T

N

A

A

P

A

I

E

E

D

E

T

F

L

P

L

V

E

D

D

K

W

W

Q

N

H

A

V

I

L

I

Q

A

V
x
L

N
|
N

L

L

T

S

S

A

V

V

F

F

Q

H

L

-

S

G

Q

T

F

A

V

A

A

A

R

L

D

P

M

I

I

M

S

Q

R

K

E

Q

A

G

A

W

G

G

K

R

I

I

V

I

N

N

I

I

A

A

S
|
S

L

A

L
x
H

S

G

F

L

Q

V

G

A

G

S

I

V

R

N

V
x
K

P

S

A

A

Y
|
Y

A

V

A

A

S

A

K
|
K

G

H

G

G

V

V

A

V

Q

G

L

L

T

T

K

K

A

V

L

T

A

A

N

L

E

E

W

N

A

A

P

G

K

K

G

G

I

I

R

T

V

C

N

N

A

A

I

I

A

C

P

P

G
|
G

Y
x
W

F
x
V

S

R

T
|
T

-

P

-
x
L

-
x
V

-

E

T

K

N
x
Q

T

I

E

E

A

A

L
x
I

Q

S

A

Q

D

Q

-

K

-

G

-

I

-

D

-

I

E

E

T

A

R

A

N

A

R

R

Q

E

I

L

L

L

-

A

E

E

R

K

I

Q

P

P

A

S

A

L

R

Q

W

F

G

V

K

T

P

P

Q

E

D

Q

L

L

A

G

G

G

A

A

L

V

F

F

L

L

S

S

A

A

S

A

N

D

Y

Q

V

M

T

T

G

G

T

T

V

T

L

L

T

S

V

L

D

D

G

G

W
|
W

M

T

G

A

R

R

active site: G15 (= G29), N114 (= N122), S142 (= S151), Y155 (= Y164), K159 (= K168), I200 (≠ L205)
binding (3R)-3-hydroxybutanoic acid: Q94 (≠ I102), H144 (≠ L153), K152 (≠ V161), Y155 (= Y164), W187 (≠ Y196), Q196 (≠ N201), W257 (= W256)
binding acetoacetic acid: Q94 (≠ I102), H144 (≠ L153), K152 (≠ V161), Y155 (= Y164), W187 (≠ Y196), Q196 (≠ N201), W257 (= W256)
binding nicotinamide-adenine-dinucleotide: G11 (= G25), T13 (≠ A27), I16 (≠ L30), F36 (≠ N50), D63 (= D71), L64 (= L72), N90 (= N98), A91 (= A99), G92 (= G100), L113 (≠ V121), K159 (= K168), G186 (= G195), V188 (≠ F197), T190 (= T199), L192 (vs. gap), V193 (vs. gap)
binding 1,4-dihydronicotinamide adenine dinucleotide: G11 (= G25), T13 (≠ A27), I16 (≠ L30), F36 (≠ N50), D63 (= D71), L64 (= L72), N90 (= N98), A91 (= A99), G92 (= G100), L113 (≠ V121), S142 (= S151), Y155 (= Y164), K159 (= K168), G186 (= G195), V188 (≠ F197), T190 (= T199), L192 (vs. gap), V193 (vs. gap)

3vdqA Crystal structure of alcaligenes faecalis d-3-hydroxybutyrate dehydrogenase in complex with NAD(+) and acetate (see paper)
38% identity, 94% coverage: 16:259/259 of query aligns to 2:260/260 of 3vdqA

query
sites
3vdqA

L

L

D

K

G

G

K

K

V

K

A

A

L

V

V

V

T

T

G
|
G

A

S

A

T

S
|
S

G
|
G

L
x
I

G

G

A

L

A

A

I

M

A

A

T

T

A

E

L

L

A

A

Q

K

A

A

G

G

A

A

E

D

V

V

A

V

V

I

H

N

G

G

N
x
F

R

G

R

Q

P

P

A

E

-

D

-

I

-

E

-

R

-

E

-

R

T

S

E

T

T

L

A

E

M

S

A

K

I

F

G

G

D

V

K

K

A

A

A

Y

F

L

Q

N

A

A

D
|
D

L
|
L

S

S

S

D

T

A

S

Q

G

A

A

T

E

R

S

D

L

F

F

I

G

A

A

K

V

A

K

A

E

E

R

A

F

L

G

G

R

G

V

L

D

D