SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_012607209.1 NCBI__GCF_000021485.1:WP_012607209.1 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)

P37685 Aldehyde dehydrogenase B; Acetaldehyde dehydrogenase; EC 1.2.1.4 from Escherichia coli (strain K12) (see paper)
69% identity, 99% coverage: 6:506/506 of query aligns to 12:512/512 of P37685

query
sites
P37685

P

P

G

G

A

E

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Y

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A

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R197 (≠ E191) mutation to E: Less than 10% of wild-type acetaldehyde dehydrogenase activity.

4o6rA Crystal structure of a putative aldehyde dehydrogenase from burkholderia cenocepacia
45% identity, 94% coverage: 22:497/506 of query aligns to 7:478/489 of 4o6rA

query
sites
4o6rA

F

F

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active site: N150 (= N165), K173 (= K188), E248 (= E262), C282 (= C301), E383 (= E402), E460 (= E479)
binding adenosine monophosphate: I146 (= I161), V147 (≠ I162), K173 (= K188), G206 (= G220), G210 (= G224), Q211 (≠ M225), F224 (= F238), G226 (= G240), S227 (= S241), T230 (= T244), R233 (≠ V247)

5l13A Structure of aldh2 in complex with 2p3 (see paper)
43% identity, 95% coverage: 22:501/506 of query aligns to 17:492/494 of 5l13A

query
sites
5l13A

F

F

I

I

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E

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L

F

I

V

Q

Q

E

E

S

D

I

I

Y

Y

D

D

K

E

F

F

M

V

E

E

R

R

C

S

L

V

D

A

R

R

I

A

K

K

A

S

I

R

K

V

Q

V

G

G

N

N

P

P

L

F

D

D

T

S

N

K

T

T

M

E

I

Q

G

G

A

P

Q

Q

A

V

S

D

K

E

E

T

Q

Q

L

F

T

K

K

K

I

I

L

L

S

G

Y

Y

L

I

D

N

L

T

G

G

K

K

Q

Q

E

E

G

G

A

A

Q

K

V

L

L

L

I

C

G

G

G

G

S

G

Q

I

A

A

I

-

V

-

D

-

G

-

D

-

L

A

D

D

G

R

G

G

Y

Y

Y

F

V

I

Q

Q

P

P

T

T

L

V

F

F

K

G

G

D

-

V

H

Q

N

D

K

G

M

M

R

T

I

I

F

A

Q

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

L

M

A

Q

V

I

T

L

T

K

F

F

K

K

D

T

E

I

A

E

E

E

A

V

L

V

S

G

I

R

A

A

N

N

D

N

T

S

L

T

Y

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

S

T

R

K

N

D

G

L

N

D

V

K

A

A

Y

N

R

Y

M

L

G

S

R

Q

A

A

I

L

K

Q

A

A

G

G

R

T

V

V

W

W

I

V

N

N

C

C

Y

Y

H
x
D

A

V

Y
x
F

P

G

A

A

H

Q

A

S

A

P

F

F

G

G

G

G

Y

Y

K

K

E

M

S

S

G

G

I

S

G

G

R

R

E
|
E

T

L

H

G

K

E

V

Y

M

G

L

L

D

Q

H

A

Y

Y

Q

T

Q

E

T

V

K

K

N

T

L

V

L

T

V

V

S

K

Y

V

A

P

E

Q

Q

K

active site: N163 (= N165), K186 (= K188), E262 (= E262), C296 (= C301), E393 (= E402), E470 (= E479)
binding 2,3,5-trimethyl-6-propyl-7H-furo[3,2-g][1]benzopyran-7-one: F164 (= F166), M168 (= M170), W171 (= W173), F290 (= F295), C295 (≠ V300), C296 (= C301), C297 (≠ T302), D451 (≠ H460), F453 (≠ Y462)

4kwgA Crystal structure analysis of aldh2+aldib13 (see paper)
43% identity, 95% coverage: 22:501/506 of query aligns to 17:492/494 of 4kwgA

query
sites
4kwgA

F

F

I

I

G

N

G

N

K

E

W

W

V

H

A

D

P

A

V

V

K

S

G

R

Q

K

Y

T

F

F

D

P

V

T

I

V

T

N

P

P

I

S

N

T

G

G

K

E

S

V

Y

I

T

C

Q

Q

A

V

A

A

R

E

S

G

T

D

A

K

E

E

D

D

I

V

E

D

L

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

-

A

-

F

-

Q

I

L

A

G

D

S

K

P

W

W

G

R

K

R

T

M

S

D

P

A

A

S

E

H

R

R

A

G

N

R

I

L

L

L

L

N

K

R

V

L

A

A

D

D

R

L

I

I

E

E

A

R

N

D

L

R

E

T

L

Y

L

L

A

A

Y

A

A

L

E

E

T

T

V

L

D

D

N

N

G

G

K

K

P

P

I

Y

R

V

E

I

T

S

L

Y

N

L

A

V

D

D

I

L

P

D

L

M

A

V

V

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

V

A

R

D

A

K

Q

Y

E

H

G

G

G

K

I

T

S

I

D

P

I

I

D

D

E

G

N

D

T

F

V

F

A

S

Y

Y

H

T

F

R

H

H

E

E

P

P

L

V

G

G

V

V

V

C

G

G

Q

Q

I

I

I

I

P

P

W

W

N
|
N

F
|
F

P

P

I

L

L

L

M
|
M

A

Q

S

A

W

W

K

K

L

L

A

G

P

P

A

A

L

L

G

A

A

T

G

G

N

N

V

V

V

V

V

V

L

M

K
|
K

P

V

A

A

E

E

S

Q

T

T

P

P

I

L

S

T

I

A

L

L

I

Y

L

V

A

A

E

N

L

L

I

I

A

K

D

E

L

A

-

G

L

F

P

P

P

P

G

G

V

V

L

V

N

N

I

I

V

V

N

P

G

G

Y

F

G

G

R

P

E

T

A

A

G

G

M

A

P

A

L

I

A

A

T

S

S

H

K

E

R

D

I

V

A

D

K

K

I

V

A

A

F

F

T

T

G

G

S

S

T

T

T

E

T

I

G

G

R

R

V

V

I

I

A

Q

Q

V

A

A

A

A

A

G

N

S

S

S

-

N

L

L

I

K

P

R

A

V

T

T

L

L

E
|
E

L

L

G

G

G

G

K

K

S

S

P

P

N

N

I

I

F

I

F

M

A

S

D

-

V

-

M

-

D

-

K

-

D

-

D

D

S

A

F

D

L

M

D

D

K

W

A

A

I

V

E

E

G

Q

-

A

-

H

L

F

V

A

L

L

F

F

A

-

F

F

N

N

Q

Q

G

G

E

Q

V
x
C

C
|
C

T
x
C

C

A

P

G

S

S

R

R

A

T

L

F

I

V

Q

Q

E

E

S

D

I

I

Y

Y

D

D

K

E

F

F

M

V

E

E

R

R

C

S

L

V

D

A

R

R

I

A

K

K

A

S

I

R

K

V

Q

V

G

G

N

N

P

P

L

F

D

D

T

S

N

K

T

T

M

E

I

Q

G

G

A

P

Q

Q

A

V

S

D

K

E

E

T

Q

Q

L

F

T

K

K

K

I

I

L

L

S

G

Y

Y

L

I

D

N

L

T

G

G

K

K

Q

Q

E

E

G

G

A

A

Q

K

V

L

L

L

I

C

G

G

G

G

S

G

Q

I

A

A

I

-

V

-

D

-

G

-

D

-

L

A

D

D

G

R

G

G

Y

Y

Y

F

V

I

Q

Q

P

P

T

T

L

V

F

F

K

G

G

D

-

V

H

Q

N

D

K

G

M

M

R

T

I

I

F

A

Q

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

L

M

A

Q

V

I

T

L

T

K

F

F

K

K

D

T

E

I

A

E

E

E

A

V

L

V

S

G

I

R

A

A

N

N

D

N

T

S

L

T

Y

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

S

T

R

K

N

D

G

L

N

D

V

K

A

A

Y

N

R

Y

M

L

G

S

R

Q

A

A

I

L

K

Q

A

A

G

G

R

T

V

V

W

W

I

V

N

N

C

C

Y

Y

H
x
D

A

V

Y
x
F

P

G

A

A

H

Q

A

S

A

P

F

F

G

G

G

G

Y

Y

K

K

E

M

S

S

G

G

I

S

G

G

R

R

E
|
E

T

L

H

G

K

E

V

Y

M

G

L

L

D

Q

H

A

Y

Y

Q

T

Q

E

T

V

K

K

N

T

L

V

L

T

V

V

S

K

Y

V

A

P

E

Q

Q

K

active site: N163 (= N165), K186 (= K188), E262 (= E262), C296 (= C301), E393 (= E402), E470 (= E479)
binding 7-bromo-5-methyl-1H-indole-2,3-dione: F164 (= F166), M168 (= M170), C295 (≠ V300), C296 (= C301), C297 (≠ T302), D451 (≠ H460), F453 (≠ Y462)

4kwfA Crystal structure analysis of aldh2+aldib33 (see paper)
43% identity, 95% coverage: 22:501/506 of query aligns to 17:492/494 of 4kwfA

query
sites
4kwfA

F

F

I

I

G

N

G

N

K

E

W

W

V

H

A

D

P

A

V

V

K

S

G

R

Q

K

Y

T

F

F

D

P

V

T

I

V

T

N

P

P

I

S

N

T

G

G

K

E

S

V

Y

I

T

C

Q

Q

A

V

A

A

R

E

S

G

T

D

A

K

E

E

D

D

I

V

E

D

L

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

-

A

-

F

-

Q

I

L

A

G

D

S

K

P

W

W

G

R

K

R

T

M

S

D

P

A

A

S

E

H

R

R

A

G

N

R

I

L

L

L

L

N

K

R

V

L

A

A

D

D

R

L

I

I

E

E

A

R

N

D

L

R

E

T

L

Y

L

L

A

A

Y

A

A

L

E

E

T

T

V

L

D

D

N

N

G

G

K

K

P

P

I

Y

R

V

E

I

T

S

L

Y

N

L

A

V

D

D

I

L

P

D

L

M

A

V

V

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

V

A

R

D

A

K

Q

Y

E

H

G

G

G

K

I

T

S

I

D

P

I

I

D

D

E

G

N

D

T

F

V

F

A

S

Y

Y

H

T

F

R

H

H

E

E

P

P

L

V

G

G

V

V

V

C

G

G

Q

Q

I

I

I

I

P

P

W

W

N
|
N

F
|
F

P

P

I

L

L

L

M
|
M

A

Q

S

A

W
|
W

K

K

L

L

A

G

P

P

A

A

L

L

G

A

A

T

G

G

N

N

V

V

V

V

V

V

L

M

K
|
K

P

V

A

A

E

E

S

Q

T

T

P

P

I

L

S

T

I

A

L

L

I

Y

L

V

A

A

E

N

L

L

I

I

A

K

D

E

L

A

-

G

L

F

P

P

P

P

G

G

V

V

L

V

N

N

I

I

V

V

N

P

G

G

Y

F

G

G

R

P

E

T

A

A

G

G

M

A

P

A

L

I

A

A

T

S

S

H

K

E

R

D

I

V

A

D

K

K

I

V

A

A

F

F

T

T

G

G

S

S

T

T

T

E

T

I

G

G

R

R

V

V

I

I

A

Q

Q

V

A

A

A

A

A

G

N

S

S

S

-

N

L

L

I

K

P

R

A

V

T

T

L

L

E
|
E

L

L

G

G

G

G

K

K

S

S

P

P

N

N

I

I

F

I

F

M

A

S

D

-

V

-

M

-

D

-

K

-

D

-

D

D

S

A

F

D

L

M

D

D

K

W

A

A

I

V

E

E

G

Q

-

A

-

H

L

F

V

A

L

L

F

F

A

-

F

F

N

N

Q

Q

G

G

E

Q

V
x
C

C
|
C

T
x
C

C

A

P

G

S

S

R

R

A

T

L

F

I

V

Q

Q

E

E

S

D

I

I

Y

Y

D

D

K

E

F

F

M

V

E

E

R

R

C

S

L

V

D

A

R

R

I

A

K

K

A

S

I

R

K

V

Q

V

G

G

N

N

P

P

L

F

D

D

T

S

N

K

T

T

M

E

I

Q

G

G

A

P

Q

Q

A

V

S

D

K

E

E

T

Q

Q

L

F

T

K

K

K

I

I

L

L

S

G

Y

Y

L

I

D

N

L

T

G

G

K

K

Q

Q

E

E

G

G

A

A

Q

K

V

L

L

L

I

C

G

G

G

G

S

G

Q

I

A

A

I

-

V

-

D

-

G

-

D

-

L

A

D

D

G

R

G

G

Y

Y

Y

F

V

I

Q

Q

P

P

T

T

L

V

F

F

K

G

G

D

-

V

H

Q

N

D

K

G

M

M

R

T

I

I

F

A

Q

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

L

M

A

Q

V

I

T

L

T

K

F

F

K

K

D

T

E

I

A

E

E

E

A

V

L

V

S

G

I

R

A

A

N

N

D

N

T

S

L

T

Y

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

S

T

R

K

N

D

G

L

N

D

V

K

A

A

Y

N

R

Y

M

L

G

S

R

Q

A

A

I

L

K

Q

A

A

G

G

R

T

V

V

W

W

I

V

N

N

C

C

Y

Y

H
x
D

A

V

Y
x
F

P

G

A

A

H

Q

A

S

A

P

F
|
F

G

G

G

G

Y

Y

K

K

E

M

S

S

G

G

I

S

G

G

R

R

E
|
E

T

L

H

G

K

E

V

Y

M

G

L

L

D

Q

H

A

Y

Y

Q

T

Q

E

T

V

K

K

N

T

L

V

L

T

V

V

S

K

Y

V

A

P

E

Q

Q

K

active site: N163 (= N165), K186 (= K188), E262 (= E262), C296 (= C301), E393 (= E402), E470 (= E479)
binding 1-benzyl-1H-indole-2,3-dione: F164 (= F166), M168 (= M170), W171 (= W173), E262 (= E262), C295 (≠ V300), C296 (= C301), C297 (≠ T302), D451 (≠ H460), F453 (≠ Y462), F459 (= F468)

3sz9A Crystal structure of human aldh2 modified with the beta-elimination product of aldi-3; 1-(4-ethylbenzene)prop-2-en-1-one (see paper)
43% identity, 95% coverage: 22:501/506 of query aligns to 17:492/494 of 3sz9A

query
sites
3sz9A

F

F

I

I

G

N

G

N

K

E

W

W

V

H

A

D

P

A

V

V

K

S

G

R

Q

K

Y

T

F

F

D

P

V

T

I

V

T

N

P

P

I

S

N

T

G

G

K

E

S

V

Y

I

T

C

Q

Q

A

V

A

A

R

E

S

G

T

D

A

K

E

E

D

D

I

V

E

D

L

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

-

A

-

F

-

Q

I

L

A

G

D

S

K

P

W

W

G

R

K

R

T

M

S

D

P

A

A

S

E

H

R

R

A

G

N

R

I

L

L

L

L

N

K

R

V

L

A

A

D

D

R

L

I

I

E

E

A

R

N

D

L

R

E

T

L

Y

L

L

A

A

Y

A

A

L

E

E

T

T

V

L

D

D

N

N

G

G

K

K

P

P

I

Y

R

V

E

I

T

S

L

Y

N

L

A

V

D

D

I

L

P

D

L

M

A

V

V

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

V

A

R

D

A

K

Q

Y

E

H

G

G

G

K

I

T

S

I

D

P

I

I

D

D

E

G

N

D

T

F

V

F

A

S

Y

Y

H

T

F

R

H

H

E

E

P

P

L

V

G

G

V

V

V

C

G

G

Q

Q

I

I

I

I

P

P

W

W

N
|
N

F
|
F

P

P

I

L

L

L

M

M

A

Q

S

A

W

W

K

K

L

L

A

G

P

P

A

A

L

L

G

A

A

T

G

G

N

N

V

V

V

V

V

V

L

M

K
|
K

P

V

A

A

E

E

S

Q

T

T

P

P

I

L

S

T

I

A

L

L

I

Y

L

V

A

A

E

N

L

L

I

I

A

K

D

E

L

A

-

G

L

F

P

P

P

P

G

G

V

V

L

V

N

N

I

I

V

V

N

P

G

G

Y

F

G

G

R

P

E

T

A

A

G

G

M

A

P

A

L

I

A

A

T

S

S

H

K

E

R

D

I

V

A

D

K

K

I

V

A

A

F

F

T

T

G

G

S

S

T

T

T

E

T

I

G

G

R

R

V

V

I

I

A

Q

Q

V

A

A

A

A

A

G

N

S

S

S

-

N

L

L

I

K

P

R

A

V

T

T

L

L

E
|
E

L

L

G

G

G

G

K

K

S

S

P

P

N

N

I

I

F

I

F

M

A

S

D

-

V

-

M

-

D

-

K

-

D

-

D

D

S

A

F

D

L

M

D

D

K

W

A

A

I

V

E

E

G

Q

-

A

-

H

L

F

V

A

L

L

F

F

A

-

F

F

N

N

Q

Q

G

G

E

Q

V
x
C

C
|
C

T

C

C

A

P

G

S

S

R

R

A

T

L

F

I

V

Q

Q

E

E

S

D

I

I

Y

Y

D

D

K

E

F

F

M

V

E

E

R

R

C

S

L

V

D

A

R

R

I

A

K

K

A

S

I

R

K

V

Q

V

G

G

N

N

P

P

L

F

D

D

T

S

N

K

T

T

M

E

I

Q

G

G

A

P

Q

Q

A

V

S

D

K

E

E

T

Q

Q

L

F

T

K

K

K

I

I

L

L

S

G

Y

Y

L

I

D

N

L

T

G

G

K

K

Q

Q

E

E

G

G

A

A

Q

K

V

L

L

L

I

C

G

G

G

G

S

G

Q

I

A

A

I

-

V

-

D

-

G

-

D

-

L

A

D

D

G

R

G

G

Y

Y

Y

F

V

I

Q

Q

P

P

T

T

L

V

F

F

K

G

G

D

-

V

H

Q

N

D

K

G

M

M

R

T

I

I

F

A

Q

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

L

M

A

Q

V

I

T

L

T

K

F

F

K

K

D

T

E

I

A

E

E

E

A

V

L

V

S

G

I

R

A

A

N

N

D

N

T

S

L

T

Y

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

S

T

R

K

N

D

G

L

N

D

V

K

A

A

Y

N

R

Y

M

L

G

S

R

Q

A

A

I

L

K

Q

A

A

G

G

R

T

V

V

W

W

I

V

N

N

C

C

Y

Y

H
x
D

A

V

Y
x
F

P

G

A

A

H

Q

A

S

A

P

F
|
F

G

G

G

G

Y

Y

K

K

E

M

S

S

G

G

I

S

G

G

R

R

E
|
E

T

L

H

G

K

E

V

Y

M

G

L

L

D

Q

H

A

Y

Y

Q

T

Q

E

T

V

K

K

N

T

L

V

L

T

V

V

S

K

Y

V

A

P

E

Q

Q

K

active site: N163 (= N165), K186 (= K188), E262 (= E262), C296 (= C301), E393 (= E402), E470 (= E479)
binding 1-(4-ethylphenyl)propan-1-one: F164 (= F166), C295 (≠ V300), C296 (= C301), D451 (≠ H460), F453 (≠ Y462), F459 (= F468)

3injA Human mitochondrial aldehyde dehydrogenase complexed with agonist alda-1 (see paper)
43% identity, 95% coverage: 22:501/506 of query aligns to 17:492/494 of 3injA

query
sites
3injA

F

F

I

I

G

N

G

N

K

E

W

W

V

H

A

D

P

A

V

V

K

S

G

R

Q

K

Y

T

F

F

D

P

V

T

I

V

T

N

P

P

I

S

N

T

G

G

K

E

S

V

Y

I

T

C

Q

Q

A

V

A

A

R

E

S

G

T

D

A

K

E

E

D

D

I

V

E

D

L

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

-

A

-

F

-

Q

I

L

A

G

D

S

K

P

W

W

G

R

K

R

T

M

S

D

P

A

A

S

E

H

R

R

A

G

N

R

I

L

L

L

L

N

K

R

V

L

A

A

D

D

R

L

I

I

E

E

A

R

N

D

L

R

E

T

L

Y

L

L

A

A

Y

A

A

L

E

E

T

T

V

L

D

D

N

N

G

G

K

K

P

P

I

Y

R

V

E

I

T

S

L

Y

N

L

A

V

D

D

I

L

P

D

L
x
M

A

V

V

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

V

A

R

D

A

K

Q

Y

E

H

G

G

G

K

I

T

S

I

D

P

I

I

D

D

E

G

N

D

T

F

V

F

A

S

Y

Y

H

T

F

R

H

H

E

E

P

P

L

V

G

G

V

V

V

C

G

G

Q

Q

I

I

I

I

P

P

W

W

N
|
N

F
|
F

P

P

I

L

L
|
L

M

M

A

Q

S

A

W

W

K

K

L

L

A

G

P

P

A

A

L

L

G

A

A

T

G

G

N

N

V

V

V

V

V

V

L

M

K
|
K

P

V

A

A

E

E

S

Q

T

T

P

P

I

L

S

T

I

A

L

L

I

Y

L

V

A

A

E

N

L

L

I

I

A

K

D

E

L

A

-

G

L

F

P

P

P

P

G

G

V

V

L

V

N

N

I

I

V

V

N

P

G

G

Y

F

G

G

R

P

E

T

A

A

G

G

M

A

P

A

L

I

A

A

T

S

S

H

K

E

R

D

I

V

A

D

K

K

I

V

A

A

F

F

T

T

G

G

S

S

T

T

T

E

T

I

G

G

R

R

V

V

I

I

A

Q

Q

V

A

A

A

A

A

G

N

S

S

S

-

N

L

L

I

K

P

R

A

V

T

T

L

L

E
|
E

L

L

G

G

G

G

K

K

S

S

P

P

N

N

I

I

F

I

F

M

A

S

D

-

V

-

M

-

D

-

K

-

D

-

D

D

S

A

F

D

L

M

D

D

K

W

A

A

I

V

E

E

G

Q

-

A

-

H

L
x
F

V

A

L

L

F

F

A

-

F
|
F

N

N

Q

Q

G

G

E

Q

V

C

C
|
C

T

C

C

A

P

G

S

S

R

R

A

T

L

F

I

V

Q

Q

E

E

S

D

I

I

Y

Y

D

D

K

E

F

F

M

V

E

E

R

R

C

S

L

V

D

A

R

R

I

A

K

K

A

S

I

R

K

V

Q

V

G

G

N

N

P

P

L

F

D

D

T

S

N

K

T

T

M

E

I

Q

G

G

A

P

Q

Q

A

V

S

D

K

E

E

T

Q

Q

L

F

T

K

K

K

I

I

L

L

S

G

Y

Y

L

I

D

N

L

T

G

G

K

K

Q

Q

E

E

G

G

A

A

Q

K

V

L

L

L

I

C

G

G

G

G

S

G

Q

I

A

A

I

-

V

-

D

-

G

-

D

-

L

A

D

D

G

R

G

G

Y

Y

Y

F

V

I

Q

Q

P

P

T

T

L

V

F

F

K

G

G

D

-

V

H

Q

N

D

K

G

M

M

R

T

I

I

F

A

Q

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

L

M

A

Q

V

I

T

L

T

K

F

F

K

K

D

T

E

I

A

E

E

E

A

V

L

V

S

G

I

R

A

A

N

N

D

N

T

S

L

T

Y

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

S

T

R

K

N

D

G

L

N

D

V

K

A

A

Y

N

R

Y

M

L

G

S

R

Q

A

A

I

L

K

Q

A

A

G

G

R

T

V

V

W

W

I

V

N

N

C

C

Y

Y

H
x
D

A

V

Y
x
F

P

G

A

A

H

Q

A

S

A

P

F

F

G

G

G

G

Y

Y

K

K

E

M

S

S

G

G

I

S

G

G

R

R

E
|
E

T

L

H

G

K

E

V

Y

M

G

L

L

D

Q

H

A

Y

Y

Q

T

Q

E

T

V

K

K

N

T

L

V

L

T

V

V

S

K

Y

V

A

P

E

Q

Q

K

active site: N163 (= N165), K186 (= K188), E262 (= E262), C296 (= C301), E393 (= E402), E470 (= E479)
binding N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide: M118 (≠ L120), F164 (= F166), L167 (= L169), F286 (≠ L290), F290 (= F295), D451 (≠ H460), F453 (≠ Y462)

2vleA The structure of daidzin, a naturally occurring anti alcohol- addiction agent, in complex with human mitochondrial aldehyde dehydrogenase (see paper)
43% identity, 95% coverage: 22:501/506 of query aligns to 17:492/494 of 2vleA

query
sites
2vleA

F

F

I

I

G

N

G

N

K

E

W

W

V

H

A

D

P

A

V

V

K

S

G

R

Q

K

Y

T

F

F

D

P

V

T

I

V

T

N

P

P

I

S

N

T

G

G

K

E

S

V

Y

I

T

C

Q

Q

A

V

A

A

R

E

S

G

T

D

A

K

E

E

D

D

I

V

E

D

L

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

-

A

-

F

-

Q

I

L

A

G

D

S

K

P

W

W

G

R

K

R

T

M

S

D

P

A

A

S

E

H

R

R

A

G

N

R

I

L

L

L

L

N

K

R

V

L

A

A

D

D

R

L

I

I

E

E

A

R

N

D

L

R

E

T

L

Y

L

L

A

A

Y

A

A

L

E

E

T

T

V

L

D

D

N

N

G

G

K

K

P

P

I

Y

R

V

E

I

T

S

L

Y

N

L

A

V

D

D

I

L

P

D

L
x
M

A

V

V

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

V

A

R

D

A

K

Q

Y

E

H

G

G

G

K

I

T

S

I

D

P

I

I

D

D

E

G

N

D

T

F

V

F

A

S

Y

Y

H

T

F

R

H

H

E

E

P

P

L

V

G

G

V

V

V

C

G

G

Q

Q

I

I

I

I

P

P

W

W

N
|
N

F
|
F

P

P

I

L

L

L

M
|
M

A

Q

S

A

W
|
W

K

K

L

L

A

G

P

P

A

A

L

L

G

A

A

T

G

G

N

N

V

V

V

V

V

V

L

M

K
|
K

P

V

A

A

E

E

S

Q

T

T

P

P

I

L

S

T

I

A

L

L

I

Y

L

V

A

A

E

N

L

L

I

I

A

K

D

E

L

A

-

G

L

F

P

P

P

P

G

G

V

V

L

V

N

N

I

I

V

V

N

P

G

G

Y

F

G

G

R

P

E

T

A

A

G

G

M

A

P

A

L

I

A

A

T

S

S

H

K

E

R

D

I

V

A

D

K

K

I

V

A

A

F

F

T

T

G

G

S

S

T

T

T

E

T

I

G

G

R

R

V

V

I

I

A

Q

Q

V

A

A

A

A

A

G

N

S

S

S

-

N

L

L

I

K

P

R

A

V

T

T

L

L

E
|
E

L

L

G

G

G

G

K

K

S

S

P

P

N

N

I

I

F

I

F

M

A

S

D

-

V

-

M

-

D

-

K

-

D

-

D

D

S

A

F

D

L

M

D

D

K

W

A

A

I

V

E

E

G

Q

-

A

-

H

L
x
F

V

A

L

L

F

F

A

-

F
|
F

N

N

Q

Q

G

G

E

Q

V
x
C

C
|
C

T

C

C

A

P

G

S

S

R

R

A

T

L

F

I

V

Q

Q

E

E

S

D

I

I

Y

Y

D

D

K

E

F

F

M

V

E

E

R

R

C

S

L

V

D

A

R

R

I

A

K

K

A

S

I

R

K

V

Q

V

G

G

N

N

P

P

L

F

D

D

T

S

N

K

T

T

M

E

I

Q

G

G

A

P

Q

Q

A

V

S

D

K

E

E

T

Q

Q

L

F

T

K

K

K

I

I

L

L

S

G

Y

Y

L

I

D

N

L

T

G

G

K

K

Q

Q

E

E

G

G

A

A

Q

K

V

L

L

L

I

C

G

G

G

G

S

G

Q

I

A

A

I

-

V

-

D

-

G

-

D

-

L

A

D

D

G

R

G

G

Y

Y

Y

F

V

I

Q

Q

P

P

T

T

L

V

F

F

K

G

G

D

-

V

H

Q

N

D

K

G

M

M

R

T

I

I

F

A

Q

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

L

M

A

Q

V

I

T

L

T

K

F

F

K

K

D

T

E

I

A

E

E

E

A

V

L

V

S

G

I

R

A

A

N

N

D

N

T

S

L

T

Y

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

S

T

R

K

N

D

G

L

N

D

V

K

A

A

Y

N

R

Y

M

L

G

S

R

Q

A

A

I

L

K

Q

A

A

G

G

R

T

V

V

W

W

I

V

N

N

C

C

Y

Y

H
x
D

A
x
V

Y
x
F

P

G

A

A

H

Q

A

S

A

P

F

F

G

G

G

G

Y

Y

K

K

E

M

S

S

G

G

I

S

G

G

R

R

E
|
E

T

L

H

G

K

E

V

Y

M

G

L

L

D

Q

H

A

Y

Y

Q

T

Q

E

T

V

K

K

N

T

L

V

L

T

V

V

S

K

Y

V

A

P

E

Q

Q

K

active site: N163 (= N165), K186 (= K188), E262 (= E262), C296 (= C301), E393 (= E402), E470 (= E479)
binding daidzin: M118 (≠ L120), F164 (= F166), M168 (= M170), W171 (= W173), F286 (≠ L290), F290 (= F295), C295 (≠ V300), C296 (= C301), D451 (≠ H460), V452 (≠ A461), F453 (≠ Y462)

1o01B Human mitochondrial aldehyde dehydrogenase complexed with crotonaldehyde, NAD(h) and mg2+ (see paper)
43% identity, 95% coverage: 22:501/506 of query aligns to 17:492/494 of 1o01B

query
sites
1o01B

F

F

I

I

G

N

G

N

K

E

W

W

V

H

A

D

P

A

V

V

K

S

G

R

Q

K

Y

T

F

F

D

P

V

T

I

V

T

N

P

P

I

S

N

T

G

G

K

E

S

V

Y

I

T

C

Q

Q

A

V

A

A

R

E

S

G

T

D

A

K

E

E

D

D

I

V

E

D

L

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

-

A

-

F

-

Q

I

L

A

G

D

S

K

P

W

W

G

R

K

R

T

M

S

D

P

A

A

S

E

H

R

R

A

G

N

R

I

L

L

L

L

N

K

R

V

L

A

A

D

D

R

L

I

I

E

E

A

R

N

D

L

R

E

T

L

Y

L

L

A

A

Y

A

A

L

E

E

T

T

V

L

D

D

N

N

G

G

K

K

P

P

I

Y

R

V

E

I

T

S

L

Y

N

L

A

V

D

D

I

L

P

D

L

M

A

V

V

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

V

A

R

D

A

K

Q

Y

E

H

G

G

G

K

I

T

S

I

D

P

I

I

D

D

E

G

N

D

T

F

V

F

A

S

Y

Y

H

T

F

R

H

H

E

E

P

P

L

V

G

G

V

V

V

C

G

G

Q

Q

I
|
I

I
|
I

P
|
P

W
|
W

N
|
N

F

F

P

P

I

L

L

L

M

M

A

Q

S

A

W

W

K

K

L

L

A

G

P

P

A

A

L

L

G

A

A

T

G

G

N

N

V

V

V

V

V

V

L

M

K
|
K

P

V

A

A

E
|
E

S

Q

T

T

P

P

I

L

S

T

I

A

L

L

I

Y

L

V

A

A

E

N

L

L

I

I

A

K

D

E

L

A

-

G

L

F

P

P

P

P

G

G

V

V

L

V

N

N

I

I

V

V

N

P

G

G

Y

F

G
|
G

R

P

E

T

A

A

G
|
G

M
x
A

P

A

L

I

A

A

T

S

S

H

K

E

R

D

I

V

A

D

K

K

I

V

A

A

F
|
F

T

T

G
|
G

S
|
S

T

T

T

E

T
x
I

G

G

R

R

V

V

I

I

A

Q

Q

V

A

A

A

A

A

G

N

S

S

S

-

N

L

L

I

K

P

R

A

V

T

T

L

L

E
|
E

L
|
L

G
|
G

G

G

K

K

S

S

P

P

N

N

I

I

F

I

F

M

A

S

D

-

V

-

M

-

D

-

K

-

D

-

D

D

S

A

F

D

L

M

D

D

K

W

A

A

I

V

E

E

G

Q

-

A

-

H

L

F

V

A

L

L

F

F

A

-

F

F

N

N

Q

Q

G

G

E

Q

V

C

C
|
C

T
x
C

C

A

P

G

S

S

R

R

A

T

L

F

I

V

Q

Q

E

E

S

D

I

I

Y

Y

D

D

K

E

F

F

M

V

E

E

R

R

C

S

L

V

D

A

R

R

I

A

K

K

A

S

I

R

K

V

Q

V

G

G

N

N

P

P

L

F

D

D

T

S

N

K

T

T

M

E

I

Q

G

G

A

P

Q

Q

A

V

S

D

K

E

E

T

Q
|
Q

L

F

T

K

K

K

I

I

L

L

S

G

Y

Y

L

I

D

N

L

T

G

G

K

K

Q

Q

E

E

G

G

A

A

Q

K

V

L

L

L

I

C

G

G

G

G

S

G

Q

I

A

A

I

-

V

-

D

-

G

-

D

-

L

A

D

D

G

R

G

G

Y

Y

Y

F

V

I

Q

Q

P

P

T

T

L

V

F

F

K

G

G

D

-

V

H

Q

N

D

K

G

M

M

R

T

I

I

F

A

Q

K

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

L

M

A

Q

V

I

T

L

T

K

F

F

K

K

D

T

E

I

A

E

E

E

A

V

L

V

S

G

I

R

A

A

N

N

D

N

T

S

L

T

Y

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

S

T

R

K

N

D

G

L

N

D

V

K

A

A

Y

N

R

Y

M

L

G

S

R

Q

A

A

I

L

K

Q

A

A

G

G

R

T

V

V

W

W

I

V

N

N

C

C

Y

Y

H

D

A

V

Y
x
F

P

G

A

A

H

Q

A

S

A

P

F

F

G

G

G

G

Y

Y

K

K

E

M

S

S

G

G

I

S

G

G

R

R

E
|
E

T

L

H

G

K

E

V

Y

M

G

L

L

D

Q

H

A

Y

Y

Q

T

Q

E

T

V

K

K

N

T

L

V

L

T

V

V

S

K

Y

V

A

P

E

Q

Q

K

active site: N163 (= N165), K186 (= K188), E262 (= E262), C296 (= C301), E393 (= E402), E470 (= E479)
binding (2e)-but-2-enal: C296 (= C301), C297 (≠ T302), F453 (≠ Y462)
binding nicotinamide-adenine-dinucleotide: I159 (= I161), I160 (= I162), P161 (= P163), W162 (= W164), K186 (= K188), E189 (= E191), G219 (= G220), G223 (= G224), A224 (≠ M225), F237 (= F238), G239 (= G240), S240 (= S241), I243 (≠ T244), L263 (= L263), G264 (= G264), C296 (= C301), Q343 (= Q348), E393 (= E402), F395 (= F404)

1cw3A Human mitochondrial aldehyde dehydrogenase complexed with NAD+ and mn2+ (see paper)
43% identity, 95% coverage: 22:501/506 of query aligns to 17:492/494 of 1cw3A

query
sites
1cw3A

F

F

I

I

G

N

G

N

K

E

W

W

V

H

A

D

P

A

V

V

K

S

G

R

Q

K

Y

T

F

F

D

P

V

T

I
x
V

T

N

P

P

I

S

N

T

G

G

K

E

S

V

Y

I

T

C

Q

Q

A

V

A

A

R

E

S

G

T

D

A

K

E

E

D

D

I

V

E

D

L

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

-

A

-

F

-

Q

I

L

A

G

D

S

K

P

W

W

G

R

K

R

T

M

S

D

P

A

A

S

E

H

R

R

A

G

N

R

I

L

L

L

L

N

K

R

V

L

A

A

D

D

R

L

I

I

E

E

A

R

N

D

L

R

E

T

L

Y

L

L

A

A

Y

A

A

L

E

E

T

T

V

L

D
|
D

N

N

G

G

K

K

P

P

I

Y

R

V

E

I

T

S

L

Y

N

L

A

V

D

D

I

L

P

D

L

M

A

V

V

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

V

A

R

D

A

K

Q

Y

E

H

G

G

G

K

I

T

S

I

D

P

I

I

D

D

E

G

N

D

T

F

V

F

A

S

Y

Y

H

T

F

R

H

H

E

E

P

P

L

V

G

G

V

V

V

C

G

G

Q

Q

I
|
I

I
|
I

P
|
P

W
|
W

N
|
N

F

F

P

P

I

L

L

L

M
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