SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_010529728.1 NCBI__GCF_000224785.1:WP_010529728.1 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)

4neaA 1.90 angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betb) from staphylococcus aureus in complex with NAD+ and bme-free cys289 (see paper)
63% identity, 99% coverage: 4:489/489 of query aligns to 18:503/505 of 4neaA

query
sites
4neaA

K

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Y

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E

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Y

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active site: N166 (= N152), K189 (= K175), E264 (= E250), C298 (= C284), E399 (= E385), E476 (= E462)
binding nicotinamide-adenine-dinucleotide: P164 (= P150), K189 (= K175), E192 (= E178), G222 (= G208), G226 (= G212), G242 (= G228), G243 (= G229), T246 (= T232), H249 (≠ K235), I250 (= I236), C298 (= C284), E399 (= E385), F401 (= F387)

5gtlA NADPH complex structure of aldehyde dehydrogenase from bacillus cereus
45% identity, 98% coverage: 5:482/489 of query aligns to 18:491/491 of 5gtlA

query
sites
5gtlA

K

K

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-

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active site: N165 (= N152), K188 (= K175), E263 (= E250), C297 (= C284), E394 (= E385), E471 (= E462)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: I161 (= I148), P163 (= P150), K188 (= K175), A190 (≠ S177), E191 (= E178), Q192 (≠ I179), G221 (= G208), G225 (= G212), G241 (= G228), S242 (≠ G229), T245 (= T232), L264 (= L251), C297 (= C284), E394 (= E385), F396 (= F387)

5gtkA NAD+ complex structure of aldehyde dehydrogenase from bacillus cereus
45% identity, 98% coverage: 5:482/489 of query aligns to 18:491/491 of 5gtkA

query
sites
5gtkA

K

K

Q

M

L

F

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G

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D

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M

-

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-

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A

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A

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I

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N

Y

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G

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G

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A

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K

I

H

H

Y

D

E

A

T

F

V

V

V

S

D

A

A

I

L

V

V

D

K

R

M

V

A

K

N

N

N

I

V

K

K

L

L

G

G

S

A

G

G

F

M

D

E

E

K

S

E

T

T

Q

E

M

M

G

G

P

P

L

L

I

V

S

S

E

K

D

K

H
x
Q

L

Q

N

E

K
x
R

V

V

V

L

N

N

Y

Y

V

I

E

E

N

Q

G

G

K

K

Q

K

E

E

G

G

A

A

T

T

V

V

A

A

V

A

G

G

S

E

R

R

P

A

D

-

P

-

E

-

L

L

Q

E

N

K

G

G

L

Y

F

F

Y

V

L

K

P

P

T

T

I

V

L

F

T

T

G

D

C

V

T

T

S

D

D

D

M

M

R

T

V

I

V

V

Q

K

D

E

E
|
E

G

I

F
|
F

G

G

P

P

V

V

I

V

T

V

V

V

E

L

K

P

F

F

T

D

T

S

E

T

E

E

A

V

V

I

R

E

L

R

A

A

N

N

D

N

S

S

I

S

Y

Y

G

G

L

L

S

A

G

A

G

G

V

V

F

W

T

T

N

Q

D

N

I

I

A

K

K

T

A

G

E

H

R

Q

C

V

V

A

A

N

K

K

L

L

R

K

M

A

G

G

T

T

V

V

W

W

I

I

N

N

D

D

V

Y

N

N

L

L

Y

E

F

N

P

A

H

A

A

A

P

P

W

F

G

G

Y

Y

K

K

Q

Q

S

S

G

G

I

I

G

G

R

R

E
|
E

L

L

G

G

K

S

T

Y

G

A

L

L

E

D

E

N

Y

Y

Q

T

E

E

T

V

K

K

H

S

I

V

F

W

Q

V

N

N

L

I

K

K

active site: N165 (= N152), K188 (= K175), E263 (= E250), C297 (= C284), E394 (= E385), E471 (= E462)
binding nicotinamide-adenine-dinucleotide: I161 (= I148), I162 (≠ T149), P163 (= P150), W164 (= W151), K188 (= K175), E191 (= E178), G221 (= G208), G225 (= G212), A226 (= A213), F239 (= F226), G241 (= G228), S242 (≠ G229), T245 (= T232), Y248 (≠ K235), L264 (= L251), C297 (= C284), Q344 (≠ H331), R347 (≠ K334), E394 (= E385), F396 (= F387)

4o6rA Crystal structure of a putative aldehyde dehydrogenase from burkholderia cenocepacia
43% identity, 97% coverage: 7:481/489 of query aligns to 7:479/489 of 4o6rA

query
sites
4o6rA

L

F

I

I

D

D

G

G

S

R

W

F

V

V

T

D

S

A

N

V

S

D

D

R

A

G

V

T

R

I

D

D

I

V

I

L

N

N

P

P

F

H

N

D

Q

G

K

S

I

V

V

I

A

T

T

K

V

I

T

A

E

A

S

A

D

T

E

A

S

A

D

D

T

V

K

D

A

L

A

A

I

V

T

D

A

A

R

T

K

R

A

A

F

F

D

P

Q

A

G

-

D

-

W

W

A

S

T

A

T

M

P

P

A

A

E

E

R

R

G

G

K

R

I

L

V

L

H

L

K

R

I

L

A

A

D

D

L

A

I

I

E

E

R

A

D

N

R

T

E

E

E

A

L

L

A

A

E

Q

L

L

E

E

S

S

L

L

D

D

T

T

G

G

K

H

T

P

V

I

E

R

E

D

S

S

L

R

G

A

-

L

D

D

M

V

D

P

D

R

I

T

A

A

G

A

V

C

F

F

R

R

Y

Y

F

F

A

G

E

G

M

M

A

A

D

D

K

K

D

L

G

Q

G

G

E

S

I

V

I

I

E

-

S

-

P

P

I

V

P

D

N

T

S

G

T

F

S

L

K

N

V

Y

V

V

H

Q

E

R

-

A

P

P

V

I

G

G

V

V

C

V

G

G

Q

Q

I
|
I

T
x
V

P

P

W

W

N
|
N

Y

F

P

P

L

L

L

M

Q

F

A

T

S

S

W

W

K

K

L

M

A

G

P

P

A

A

L

L

A

A

G

G

N

N

T

T

L

V

V

V

M

L

K
|
K

P

P

S

S

E

E

I

I

T

T

P

P

L

L

T

S

S

T

I

L

K

R

V

I

F

V

E

E

L

L

M

M

A

A

E

E

A

V

G

G

V

F

P

P

A

A

G

G

V

V

N

N

L

I

V

V

L

P

G

G

P

Y

G
|
G

D

H

S

T

V

A

G
|
G

A
x
Q

E

R

L

L

S

A

A

E

N

H

D

P

N

G

V

V

D

G

L

K

I

I

S

A

F
|
F

T

T

G
|
G

G
x
S

I

T

H

A

T
|
T

G

G

K

R

K
x
R

I

I

M

V

Q

E

A

A

A

S

S

Q

S

G

N

N

V

L

K

K

N

R

L

V

A

Q

L

L

E
|
E

L

L

G

G

K

K

N

G

P

A

N

N

I

I

V

V

F

F

A

D

D

D

A

A

D

N

F

L

E

D

T

A

A

A

V

I

D

N

Q

G

A

A

M

A

N

W

A

A

V

I

F

F

F

H

H

N

A

Q

G

G

Q

Q

I

A

C
|
C

S

I

A

A

G

G

T

S

R

R

L

L

I

V

I

L

E

H

E

E

S

R

I

I

H

A

D

D

A

A

F

F

V

L

S

E

A

R

I

F

V

V

D

A

R

L

V

A

K

S

N

S

I

I

K

R

L

I

G

G

S

N

G

P

F

L

D

D

E

P

S

N

T

T

Q

E

M

M

G

G

P

P

L

L

I

T

S

S

E

K

D

Q

H

H

L

L

N

D

K

R

V

V

V

L

N

S

Y

Y

V

V

E

D

N

V

G

A

K

R

Q

E

E

Q

G

G

A

G

T

R

V

V

A

L

V

T

G

G

S

S

R

A

P

P

D

Q

D

D

P

P

E

A

L

L

Q

A

N

N

G

G

L

Y

F

Y

Y

V

L

R

P

P

T

T

I

I

L

V

T

E

G

A

C

K

T

H

S

A

D

T

M

D

R

R

V

V

V

A

Q

Q

D

E

E
|
E

G

V

F

F

G

G

P

P

V

F

I

V

T

T

V

V

E

L

K

R

F

F

T

G

T

S

E

D

E

E

A

A

V

L

R

A

L

I

A

A

N

N

D

A

S

T

I

E

Y

Y

G

G

L

L

S

G

G

S

G

G

V

L

F

W

T

T

N

N

D

D

I

L

A

S

K

R

A

A

E

H

R

R

C

M

V

A

A

A

K

R

L

I

R

D

M

A

G

G

T

M

V

C

W

W

I

I

N

N

D

C

V

Y

N

K

L

R

Y

V

F

N

P

P

H

G

A

S

P

P

W

F

G

G

Y

V

K

G

Q

K

S

S

G

G

I

Y

G

G

R

R

E
|
E

L

M

G

G

K

F

T

E

G

A

L

M

E

H

E

D

Y

Y

Q

T

E

E

T

A

K

R

H

S

I

V

F

W

Q

V

N

N

L

V

active site: N150 (= N152), K173 (= K175), E248 (= E250), C282 (= C284), E383 (= E385), E460 (= E462)
binding adenosine monophosphate: I146 (= I148), V147 (≠ T149), K173 (= K175), G206 (= G208), G210 (= G212), Q211 (≠ A213), F224 (= F226), G226 (= G228), S227 (≠ G229), T230 (= T232), R233 (≠ K235)

Q93YB2 Aminoaldehyde dehydrogenase 2, peroxisomal; PsAMADH2; Aminobutyraldehyde dehydrogenase AMADH2; Gamma-guanidinobutyraldehyde dehydrogenase AMADH2; EC 1.2.1.-; EC 1.2.1.19; EC 1.2.1.54 from Pisum sativum (Garden pea) (Lathyrus oleraceus) (see paper)
43% identity, 100% coverage: 1:489/489 of query aligns to 1:497/503 of Q93YB2

query
sites
Q93YB2

M

M

D

D

I

I

-

P

-

I

-

P

-

T

K

R

K

Q

Q

L

L

F

I

I

D

N

G

G

S

D

W

W

V

K

T

A

S

P

N

V

S

L

D

N

A

K

V

R

R

I

D

P

I

V

I
|
I

N

N

P

P

F

A

N

T

Q

Q

K

N

I

I

V

I

A

G

T

D

V

I

T

P

E

A

S

A

D

T

E

K

S

E

D

D

T

V

K

D

A

V

A

A

I

V

T

A

A

A

R

K

K

T

A

A

F

L

D

T

Q

R

-

N

-

K

-

G

G

A

D

D

W

W

A

A

T

T

T

A

P

S

A

G

A

A

E

V

R

R

G

A

K

R

I

Y

V

L

H

R

K

A

I

I

A

A

D

A

L

K

I

V

E

T

R

E

D

K

R

K

E

P

E

E

L

L

A

A

E

K

L

L

E

E

S

S

L

I

D
|
D

T

C

G

G

K

K

T

P

V

L

E

D

E

E

S

A

L

A

G

W

D

D

M

I

D

D

I

V

A

A

G

G

V

C

F

F

R

E

Y

Y

F

Y

A

A

E

D

M

L

A

A

D

E

K

K

-

L

D

D

G

A

G

R

E

Q

I

K

I

A

E

P

S

V

P

S

I

L

P

P

N

M

S

D

T

T

-

F

-

K

S

S

K

H

V

V

V

L

H

R

E

E

P

P

V

I

G

G

V

V

C

V

G

G

Q

L

I

I

T

T

P

P

W
|
W

N

N

Y

Y

P

P

L

M

L

L

Q

M

A

A

S

T

W

W

K

K

L

V

A

A

P

P

A

A

L

L

A

A

G

G

N

C

T

A

L

A

V

I

M

L

K
|
K

P

P

S

S

E

E

I
x
L

T

A

P

S

L

L

T

T

S

C

I

L

K

E

V

L

F

G

E

E

L

I

M

C

A

K

E

E

A

V

G

G

V

L

P

P

A

P

G

G

V

V

V

L

N

N

L

I

V

L

L

T

G

G

P

L

G

G

D

P

S

E

V

A

G

G

A

A

E

P

L

L

S

A

A

T

N

H

D

P

N

D

V

V

D

D

L

K

I

V

S

A

F

F

T

T

G

G

G
x
S

I

S

H

A

T

T

G

G

K

S

K

K

I

I

M

M

Q

T

A

A

S

A

S

Q

N

L

V

V

K

K

N

P

L

V

A

S

L

L

E

E

L

L

G

G

K

K

N

S

P

P

N

L

I

V

V

V

F

F

A

E

D

D

A

V

D

D

F

L

E

D

T

K

A

A

V

A

D

E

Q

W

A

A

M

I

N

F

A

G

V

C

F

F

F

W

H

T

A

N

G

G

Q

Q

I

I

C

C

S

S

A

A

G

T

T

S

R

R

L

L

I

I

I

L

E

H

E

E

S

S

I

I

H

A

D

T

A

E

F

F

V

L

S

N

A

R

I

I

V

V

D

K

R

W

V

I

K

K

N

N

I

I

K

K

L

I

G

S

S

D

G

P

F

L

D

E

E

E

S

G

T

C

Q

R

M

L

G

G

P

P

L

V

I

V

S

S

E

E

D

G

H

Q

L

Y

N

E

K

K

V

I

V

L

N

K

Y

F

V

V

E

S

N

N

G

A

K

K

Q

S

E

E

G

G

A

A

T

T

V

I

A

L

V

T

G

G

S

S

R

R

P

P

D

E

D

-

P

-

E

H

L

L

Q

K

N

K

G

G

L

F

F

F

Y

I

L

E

P

P

T

T

I

I

L

I

T

T

G

D

C

V

T

T

S

T

D

N

M

M

R

Q

V

I

V

W

Q

R

D

E

E

E

G

V

F

F

G

G

P

P

V

V

I

L

T

C

V

V

E

K

K

T

F

F

T

S

T

T

E

E

A

A

V

I

R

D

L

L

A

A

N

N

D

D

S

T

I

V

Y

Y

G

G

L

L

S

G

G

A

V

V

F

I

T

S

N

N

D

D

I

L

A

E

K

R

A

C

E

E

R

R

C

V

V

T

A

K

K

A

L

F

R

K

M

A

G

G

T

I

V

V

W

W

I

V

N

N

D

C

V

S

N

Q

L

P

Y

C

F

F

P

T

H

Q

A

A

P

P

W

W

G

G

Y

V

K

K

Q

R

S

S

G

G

I

F

G

G

R

R

E

E

L

L

G

G

K

E

T

W

G

G

L

L

E

D

E

N

Y

Y

Q

L

E

S

T

V

K

K

H

Q

I

V

F

T

Q

Q

N

Y

L

I

K

S

P

E

E

E

P

P

V

W

N

G

W

W

F

Y

I28 (= I24) binding Na(+)
D99 (= D92) binding Na(+)
W161 (= W151) binding NAD(+)
K185 (= K175) binding NAD(+)
L189 (≠ I179) binding Na(+)
S239 (≠ G229) binding NAD(+)

O24174 Betaine aldehyde dehydrogenase 1; OsBADH1; EC 1.2.1.8 from Oryza sativa subsp. japonica (Rice) (see paper)
43% identity, 99% coverage: 7:489/489 of query aligns to 13:499/505 of O24174

query
sites
O24174

L

F

I

I

D

G

G

G

S

G

W

W

V

R

T

E

S

P

N

S

S

L

D

G

A

R

V

R

R

L

D

P

I

V

N

N

P

P

F

A

N

T

Q

E

K

A

I

T

V

I

A

G

T

D

V

I

T

P

E

A

S

A

D

T

E

A

S

E

D

D

T

V

K

E

A

L

A

A

I

V

T

S

A

A

R

R

K

D

A

A

F

F

-

G

-

R

D

D

Q

G

G

G

-

R

D

H

W

W

A

S

T

R

T

A

P

P

A

G

A

A

E

V

R

R

G

A

K

K

I

Y

V

L

H

K

K

A

I

I

A

A

D

A

L

K

I

I

E

K

R

D

D

K

R

K

E

S

E

Y

L

L

A

A

E

L

L

L

E

E

S

T

L

L

D

D

T

S

G

G

K

K

T

P

V

L

E

D

E

E

S

A

L

A

G

G

D

D

M

M

D

E

D

D

I

V

A

A

G

A

V

C

F

F

R

E

Y

Y

F

Y

A

A

E

D

M

L

A

A

D

E

K

A

D

L

G

D

G

G

E

K

-

Q

-

R

-

A

I

P

I

I

E

S

S

L

P

P

I

M

P

E

N

N

S

F

T

E

S

S

K

Y

V

V

V

L

H

K

E

E

P

P

V

I

G

G

V

V

C

V

G

G

Q

L

I

I

T

T

P

P

W

W

N
|
N

Y

Y

P

P

L

L

Q

M

A

A

S

T

W
|
W

K

K

L

V

A

A

P

P

A

A

L

L

A

A

G

G

N

C

T

T

L

A

V

V

M

L

K

K

P

P

S

S

E

E

I

L

T

A

P

S

L

L

T

T

S

C

I

L

K

E

V

L

F

G

E

G

L

I

M

C

A

A

E

E

A

I

G

G

V

L

P

P

A

P

G

G

V

V

V

L

N

N

L

I

V

I

L

T

G

G

P

L

G

G

D

T

S

E

V

A

G

G

A

A

E

P

L

L

S

A

A

S

N

H

D

P

N

H

V

V

D

D

L

K

I

I

S

A

F

F

T

T

G

G

G

S

I

T

H

E

T

T

G

G

K

K

K

R

I

I

M

M

Q

I

A

T

A

A

S

S

S

Q

N

M

V

V

K

K

N

P

L

V

A

S

L

L

E

E

L

L

G

G

K

K

N

S

P

P

N

L

I

I

V

V

F

F

A

D

D

D

A

V

D

D

F

I

E

D

T

K

A

A

V

V

D

E

Q

W

A

A

M

M

N

F

A

G

V

C

F

F

F

A

H

N

A

A

G

G

Q

Q

I

V

C

C

S

S

A

A

G

T

T

S

R

R

L

L

I

L

E

H

E

E

S

K

I

I

H

A

D

K

A

R

F

F

V

L

S

D

A

R

I

L

V

V

D

A

R

W

V

A

K

K

N

S

I

I

K

K

L

I

G

S

S

D

G

P

F

L

D

E

E

E

S

G

T

C

Q

R

M

L

G

G

P

S

L

V

I

V

S

S

E

E

D

G

H

Q

L

Y

N

Q

K

K

V

I

V

M

N

K

Y

F

V

I

E

S

N

T

G

A

K

R

Q

C

E

E

G

G

A

A

T

T

V

I

A

L

V

Y

G

G

S

A

R

R

P

P

D

Q

D

-

P

-

E

H

L

L

Q

K

N

R

G

G

L

F

F

F

Y

I

L

E

P

P

T

T

I

I

L

I

T

T

G

N

C

V

T

S

S

T

D

S

M

M

R

Q

V

I

V

W

Q

R

D

E

E

E

G

V

F

F

G

G

P

P

V

V

I

I

T

C

V

V

E

K

K

E

F

F

T

R

T

T

E

E

E

R

E

E

A

A

V

V

R

E

L

L

A

A

N

N

D

D

S

T

I

H

Y

Y

G

G

L

L

S

A

G

G

G

A

V

V

F

I

T

S

N

N

D

D

I

L

A

E

K

R

A

C

E

E

R

R

C

I

V

S

A

K

K

A

L

I

R

Q

M

S

G

G

T

I

V

V

W

W

I

I

N

N

D

C

V

S

N

Q

L

P

Y

C

F

F

P

V

H

Q

A

A

P

P

W

W

G

G

Y

N

K

K

Q

R

S

S

G

G

I

F

G

G

R

R

E

E

L

L

G

G

K

Q

T

W

G

G

L

L

E

D

E

N

Y

Y

Q

L

E

S

T

V

K

K

H

Q

I

V

F

T

Q

K

N

Y

L

C

K

S

P

D

E

E

P

P

V

Y

N

G

W

W

F

Y

N164 (= N152) mutation to A: Slightly reduced affinity for NAD, 6-fold enhanced affinity for both gamma-4-aminobutyraldehyde (GAB-ald) and betaine aldehyde (Bet-ald), but 2-fold decrease in catalytic efficiency.
W172 (= W160) mutation to A: Slightly reduced affinity for NAD, enhanced affinity for both betaine aldehyde (Bet-ald) (10-fold) and gamma-4-aminobutyraldehyde (GAB-ald) (2-fold).; mutation to F: Slightly reduced affinity for NAD, but 6-fold enhanced affinity for both gamma-4-aminobutyraldehyde (GAB-ald) and betaine aldehyde (Bet-ald) and 2-fold increase in catalytic efficiency towards GAB-ald.

3iwjA Crystal structure of aminoaldehyde dehydrogenase 2 from pisum sativum (psamadh2) (see paper)
43% identity, 99% coverage: 4:489/489 of query aligns to 5:494/500 of 3iwjA

query
sites
3iwjA

K

R

K

Q

Q

L

L

F

I

I

D

N

G

G

S

D

W

W

V

K

T

A

S

P

N

V

S

L

D

N

A

K

V

R

R

I

D

P

I

V

I

I

N

N

P

P

F

A

N

T

Q

Q

K

N

I

I

V

I

A

G

T

D

V

I

T

P

E

A

S

A

D

T

E

K

S

E

D

D

T

V

K

D

A

V

A

A

I

V

T

A

A

A

R

K

K

T

A

A

F

L

D

T

Q

R

-

N

-

K

-

G

G

A

D

D

W

W

A

A

T

T

T

A

P

S

A

G

A

A

E

V

R

R

G

A

K

R

I

Y

V

L

H

R

K

A

I

I

A

A

D

A

L

K

I

V

E

T

R

E

D

K

R

K

E

P

E

E

L

L

A

A

E

K

L

L

E

E

S

S

L

I

D

D

T

C

G

G

K

K

T

P

V

L

E

D

E

E

S

A

L

A

G

W

D

D

M

I

D

D

D
|
D

I

V

A

A

G

G

V

C

F

F

R

E

Y

Y

F

Y

A

A

E

D

M

L

A

A

D

E

K

K

-

L

D

D

G

A

G

R

E

Q

I

K

I

A

E

P

S

V

P

S

I

L

P

P

N

M

S

D

T

T

-

F

-

K

S

S

K

H

V

V

V

L

H

R

E

E

P

P

V

I

G

G

V

V

C

V

G

G

Q

L

I
|
I

T
|
T

P

P

W
|
W

N
|
N

Y
|
Y

P

P

L

M

L

L

Q

M

A

A

S

T

W
|
W

K

K

L

V

A

A

P

P

A

A

L

L

A

A

G

G

N

C

T

A

L

A

V

I

M

L

K
|
K

P

P

S
|
S

E
|
E

I

L

T

A

P

S

L

L

T

T

S

C

I

L

K

E

V

L

F

G

E

E

L

I

M

C

A

K

E

E

A

V

G

G

V

L

P

P

A

P

G

G

V

V

V

L

N

N

L

I

V

L

L

T

G

G

P

L

G
|
G

D

P

S

E

V

A

G

G

A
|
A

E

P

L

L

S

A

A

T

N

H

D

P

N

D

V

V

D

D

L

K

I

V

S

A

F
|
F

T

T

G
|
G

G
x
S

I

S

H

A

T
|
T

G

G

K

S

K

K

I
|
I

M

M

Q

T

A

A

S

A

S

Q

N

L

V

V

K

K

N

P

L

V

A

S

L

L

E
|
E

L

L

G

G

K

K

N

S

P

P

N

L

I

V

V

V

F

F

A

E

D

D

A

V

D

D

F

L

E

D

T

K

A

A

V

A

D

E

Q

W

A

A

M

I

N

F

A

G

V

C

F

F

F

W

H

T

A

N

G

G

Q

Q

I
|
I

C
|
C

S

S

A

A

G

T

T

S

R

R

L

L

I

I

I

L

E

H

E

E

S

S

I

I

H

A

D

T

A

E

F

F

V

L

S

N

A

R

I

I

V

V

D

K

R

W

V

I

K

K

N

N

I

I

K

K

L

I

G

S

S

D

G

P

F

L

D

E

E

E

S

G

T

C

Q

R

M

L

G

G

P

P

L

V

I

V

S

S

E

E

D

G

H

Q

L

Y

N

E

K

K

V

I

V

L

N

K

Y

F

V

V

E

S

N

N

G

A

K

K

Q

S

E

E

G

G

A

A

T

T

V

I

A

L

V

T

G

G

S

S

R

R

P

P

D

E

D

-

P

-

E

H

L

L

Q

K

N

K

G

G

L

F

F

F

Y

I

L

E

P

P

T

T

I

I

L

I

T

T

G

D

C

V

T

T

S

T

D

N

M

M

R

Q

V

I

V

W

Q

R

D

E

E
|
E

G

V

F

F

G

G

P

P

V

V

I

L

T

C

V

V

E

K

K

T

F

F

T

S

T

T

E

E

A

A

V

I

R

D

L

L

A

A

N

N

D

D

S

T

I

V

Y

Y

G

G

L

L

S

G

G

A

V

V

F

I

T

S

N

N

D

D

I

L

A

E

K

R

A

C

E

E

R

R

C

V

V

T

A

K

K

A

L

F

R

K

M

A

G

G

T

I

V

V

W

W

I

V

N

N

D

C

V

S

N

Q

L

P

Y
x
C

F

F

P

T

H

Q

A

A

P

P

W
|
W

G

G

Y

V

K

K

Q

R

S

S

G

G

I

F

G

G

R

R

E
|
E

L

L

G

G

K

E

T

W

G

G

L

L

E

D

E

N

Y

Y

Q

L

E

S

T

V

K

K

H

Q

I

V

F

T

Q

Q

N

Y

L

I

K

S

P

E

E

E

P

P

V

W

N

G

W

W

F

Y

active site: N159 (= N152), K182 (= K175), E257 (= E250), C291 (= C284), E390 (= E385), E467 (= E462)
binding glycerol: D110 (= D106), Y160 (= Y153), W167 (= W160), I290 (= I283), C291 (= C284), C450 (≠ Y445), W456 (= W451)
binding nicotinamide-adenine-dinucleotide: I155 (= I148), T156 (= T149), W158 (= W151), K182 (= K175), S184 (= S177), E185 (= E178), G215 (= G208), A220 (= A213), F233 (= F226), G235 (= G228), S236 (≠ G229), T239 (= T232), I243 (= I236)

P17202 Aminoaldehyde dehydrogenase BADH; 4-trimethylammoniobutyraldehyde dehydrogenase BADH; Aminobutyraldehyde dehydrogenase BADH; Betaine aldehyde dehydrogenase; SoBADH; EC 1.2.1.-; EC 1.2.1.47; EC 1.2.1.19; EC 1.2.1.8 from Spinacia oleracea (Spinach) (see 3 papers)
41% identity, 99% coverage: 4:489/489 of query aligns to 8:494/497 of P17202

query
sites
P17202

K

R

K

Q

Q

L

L

F

I

I

D

D

G

G

S

E

W

W

V

R

T

E

S

P

N

I

S

K

D

K

A

N

V

R

R

I

D

P

I

V

I
|
I

N

N

P

P

F

S

N

T

Q

E

K

E

I

I

V

I

A

G

T

D

V

I

T

P

E

A

S

A

D

T

E

A

S

E

D

D

T

V

K

E

A

V

A

A

I

V

T

V

A

A

R

R

K

R

A

A

F

F

D

R

Q

R

G

N

D

N

W

W

A

S

T

A

T

T

P

S

A

G

A

A

E

H

R

R

G

A

K

T

I

Y

V

L

H

R

K

A

I

I

A

A

D

A

L

K

I

I

E

T

R

E

D

K

R

K

E

D

E

H

L

F

A

V

E

K

L

L

E

E

S

T

L

I

D
|
D

T

S

G

G

K

K

T

P

V

F

E

D

E

E

S

A

L

V

G

L

D

D

M

I

D

D

I

V

A

A

G

S

V

C

F

F

R

E

Y

Y

F

F

A

A

E

G

M

Q

A

A

D

E

K

A

D

L

G

D

G

G

E

K

-

Q

-

K

-

A

I

P

I

V

E

T

S

L

P

P

I

M

P

E

N

R

S

F

T

K

S

S

K

H

V

V

V

L

H

R

E

Q

P

P

V

L

G

G

V

V

C

V

G

G

Q

L

I

I

T
x
S

P
|
P

W
|
W

N

N

Y
|
Y

P

P

L

L

Q

M

A

A

S

T

W
|
W

K

K

L

I

A

A

P

P

A

A

L

L

A

A

G

G

N

C

T

T

L

A

V

V

M

L

K
|
K

P
|
P

S
|
S

E
|
E

I
x
L

T

A

P

S

L

V

T

T

S

C

I

L

K

E

V

F

F

G

E

E

L

V

M

C

A

N

E

E

A

V

G

G

V

L

P

P

A

P

G

G

V

V

V

L

N

N

L

I

V

L

L

T

G

G

P

L

G

G

D

P

S

D

V

A

G

G

A

A

E

P

L

L

S

V

A

S

N

H

D

P

N

D

V

V

D

D

L

K

I

I

S

A

F

F

T

T

G

G

G
x
S

I
x
S

H
x
A

T
|
T

G

G

K

S

K

K

I

V

M

M

Q

A

A

S

A

A

S

A

S

Q

N

L

V
|
V

K

K

N

P

L

V

A

T

L

L

E

E

L
|
L

G

G

K

K

N

S

P

P

N

I

I

V

V

V

F

F

A

E

D

D

A

V

D

D

F

I

E

D

T

K

A

V

V

V

D

E

Q

W

A

T

M

I

N

F

A

G

V

C

F

F

F
x
W

H

T

A

N

G

G

Q

Q

I

I

C

C

S

S

A

A

G

T

T

S

R

R

L

L

I

L

I

V

E

H

E

E

S

S

I

I

H

A

D

A

A

E

F

F

V

V

S

D

A

K

I

L

V

V

D

K

R

W

V

T

K

K

N

N

I

I

K

K

L

I

G

S

S

D

G

P

F

F

D

E

E

E

S

G

T

C

Q

R

M

L

G

G

P

P

L

V

I

I

S

S

E

K

D

G

H

Q

L

Y

N

D

K

K

V

I

V

M

N

K

Y

F

V

I

E

S

N

T

G

A

K

K

Q

S

E

E

G

G

A

A

T

T

V

I

A

L

V

Y

G

G

S

S

R

R

P

P

D

E

D

-

P

-

E

H

L

L

Q

K

N

K

G

G

L

Y

F

Y

Y

I

L

E

P

P

T

T

I

I

L

V

T

T

G

D

C

I

T

S

S

T

D

S

M

M

R

Q

V

I

V

W

Q

K

D

E

E
|
E

G

V

F

F

G

G

P

P

V

V

I

L

T

C

V

V

E

K

K

T

F

F

T

S

E

E

E

D

E

E

A

A

V

I

R

A

L

L

A

A

N

N

D

D

S

T

I

E

Y

Y

G

G

L

L

S

A

G

A

V

V

F

F

T

S

N

N

D

D

I

L

A

E

K

R

A

C

E

E

R

R

C

I

V

T

A

K

K

A

L

L

R

E

M

V

G

G

T
x
A

V

V

W

W

I

V

N

N

D

C

V

S

N

Q

L

P

Y
x
C

F

F

P

V

H

Q

A

A

P

P

W
|
W

G

G

Y

I

K
|
K

Q

R

S

S

G

G

I

F

G

G

R

R

E

E

L

L

G

G

K

E

T

W

G

G

L

I

E

Q

E

N

Y

Y

Q

L

E

N

T

I

K

K

H

Q

I

V

F

T

Q

Q

N

D

L

I

K

S

P

D

E

E

P

P

V

W

N

G

W

W

F

Y

I28 (= I24) binding K(+)
D96 (= D92) binding K(+)
SPW 156:158 (≠ TPW 149:151) binding NAD(+)
Y160 (= Y153) mutation to A: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-(trimethylamino)butanal.
W167 (= W160) mutation to A: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-aminobutanal.
KPSE 182:185 (= KPSE 175:178) binding NAD(+)
L186 (≠ I179) binding K(+)
SSAT 236:239 (≠ GIHT 229:232) binding NAD(+)
V251 (= V244) binding in other chain
L258 (= L251) binding NAD(+)
W285 (≠ F278) mutation to A: Decreases binding affinity for betaine aldehyde.
E390 (= E385) binding NAD(+)
A441 (≠ T436) mutation to I: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-aminobutanal.
C450 (≠ Y445) mutation to S: Loss of partial inactivation by betaine aldehyde in the absence of NAD(+).
W456 (= W451) binding NAD(+); mutation to A: Decreases binding affinity for betaine aldehyde.
K460 (= K455) binding K(+)

7radA Crystal structure analysis of aldh1b1
44% identity, 96% coverage: 7:477/489 of query aligns to 16:484/493 of 7radA

query
sites
7radA

L

F

I

I

D

N

G

N

S

E

W

W

V

Q

T

D

S

A

N

V

S

S

D

K

A

K

V

T

R

F

D

P

I

T

I

V

N

N

P

P

F

T

N

T

Q

G

K

E

I

V

V

I

A

G

T

H

V

V

T

A

E

E

S

G

D

D

E

R

S

A

D

D

T

V

K

D

A

R

A

A

I

V

T

K

A

A

R

R

K

E

A

A

F

F

D

R

Q

L

G

G

D

S

-

P

W

W

A

R

T

R

T

M

P

D

A

A

A

S

E

E

R

R

G

G

K

R

I

L

V

L

H

N

K

R

I

L

A

A

D

D

L

L

I

V

E

E

R

R

D

D

R

R

E

V

E

Y

L

L

A

A

E

S

L

L

E

E

S

T

L

L

D

D

T

N

G

G

K

K

T

P

V

F

E

Q

E

E

S

S

L

Y

G

A

-
x
L

D

D

M

L

D

D

D
x
E

I

V

A

I

G

K

V

V

F

Y

R

R

Y

Y

F

F

A

A

E

G

M

W

A

A

D

D

K

K

D

W

G

H

G

G

E

K

I

T

I

I

E

-

S

-

P

P

I

M

P

D

N

G

S

Q

T

H

S

F

K

C

V

F

V

T

-

R

H

H

E

E

P

P

V

V

G

G

V

V

C

C

G

G

Q

Q

I
|
I

T
x
I

P
|
P

W
|
W

N
|
N

Y
x
F

P

P

L

L

L

V

Q
x
M

A

Q

S

G

W

W

K

K

L

L

A

A

P

P

A

A

L

L

A

A

A

T

G

G

N

N

T

T

L

V

V

V

M

M

K
|
K

P

V

S

A

E
|
E

I

Q

T

T

P

P

L

L

T

S

S

A

I

L

K

Y

V

L

F

A

E

S

L

L

M

I

A

K

E

E

A

A

G

G

V

F

P

P

A

P

G

G

V

V

N

N

L

I

V

I

L

T

G

G

P

Y

G
|
G

D

P

S

T

V

A

G
|
G

A
|
A

E

A

L

I

S

A

A

Q

N

H

D

M

N

D

V

V

D

D

L

K

I

V

S

A

F

F

T
|
T

G
|
G

G
x
S

I

T

H

E

T
x
V

G

G

K

H

K

L

I

I

M

Q

Q

K

A

A

S

G

-

D

S

S

N

N

V

L

K

K

N

R

L

V

A

T

L

L

E
|
E

L
|
L

G

G

K

K

N

S

P

P

N

S

I

I

V

V

F

L

A

A

D

D

A

A

D

D

F

M

E

E

T

H

A

A

V

V

D

E

Q

Q

A

C

M

H

N
x
E

A

A

V

L

F

F

F
|
F

H

N

A

M

G

G

Q

Q

I

C

C
|
C

S

C

A

A

G

G

T

S

R

R

L

T

I

F

I

V

E

E

S

S

I

I

H

Y

D

N

A

E

F

F

V

L

S

E

A

R

I

T

V

V

D

E

R

K

V

A

K

K

N

Q

I

R

K

K

L

V

G

G

S

N

G

P

F

F

D

E

E

L

S

D

T

T

Q

Q

M

Q

G

G

P

P

L

Q

I

V

S

D

E

K

D

E

H

Q

L

F

N

E

K

R

V

V

V

L

N

G

Y

Y

V

I

E

Q

N

L

G

G

K

Q

Q

K

E

E

G

G

A

A

T

K

V

L

A

L

V

C

G

G

S

E

R

R

P

F

D

G

D

E

P

-

E

-

L

-

Q

-

N

R

G

G

L

F

F

F

Y

I

L

K

P

P

T

T

I

V

L

F

T

G

G

G

C

V

T

Q

S

D

D

D

M

M

R

R

V

I

V

A

Q

K

D

E

E
|
E

G

I

F
|
F

G

G

P

P

V

V

I

Q

T

P

V

L

E

F

K

K

F

F

T

K

E

I

E

E

A

V

V

V

R

E

L

R

A

A

N

N

D

N

S

T

I

R

Y

Y

G

G

L

L

S

A

G

A

V

V

F

F

T

T

N

R

D

D

I

L

A

D

K

K

A

A

E

M

R

Y

C

F

V

T

A

Q

K

A

L

L

R

Q

M

A

G

G

T

T

V

V

W

W

I

V

N

N

D

T

V

Y

N
|
N

L

I

Y
x
V

F

T

P

C

H

H

A

T

P

P

W

F

G

G

Y

F

K

K

Q

E

S

S

G

G

I

N

G

G

R

R

E

E

L

L

G

G

K

E

T

D

G

G

L

L

E

K

E

A

Y

Y

Q

T

E

E

T

V

K

K

H

T

I

V

binding nicotinamide-adenine-dinucleotide: I158 (= I148), I159 (≠ T149), P160 (= P150), W161 (= W151), N162 (= N152), M167 (≠ Q157), K185 (= K175), E188 (= E178), G218 (= G208), G222 (= G212), A223 (= A213), T237 (= T227), G238 (= G228), S239 (≠ G229), V242 (≠ T232), E261 (= E250), L262 (= L251), C295 (= C284), E392 (= E385), F394 (= F387)
binding 3-(2-methoxyphenyl)-1-(4-phenylphenyl)-6,7,8,9-tetrahydro-5~{H}-imidazo[1,2-a][1,3]diazepine: L113 (vs. gap), E117 (≠ D106), F163 (≠ Y153), E285 (≠ N274), F289 (= F278), N450 (= N443), V452 (≠ Y445)

7mjdA Crystal structure analysis of aldh1b1
44% identity, 96% coverage: 7:477/489 of query aligns to 16:484/493 of 7mjdA

query
sites
7mjdA

L

F

I

I

D

N

G

N

S

E

W

W

V

Q

T

D

S

A

N

V

S

S

D

K

A

K

V

T

R

F

D

P

I

T

I

V

N

N

P

P

F

T

N

T

Q

G

K

E

I

V

V

I

A

G

T

H

V

V

T

A

E

E

S

G

D

D

E

R

S

A

D

D

T

V

K

D

A

R

A

A

I

V

T

K

A

A

R

R

K

E

A

A

F

F

D

R

Q

L

G

G

D

S

-

P

W

W

A

R

T

R

T

M

P

D

A

A

A

S

E

E

R

R

G

G

K

R

I

L

V

L

H

N

K

R

I

L

A

A

D

D

L

L

I

V

E

E

R

R

D

D