SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_008506742.1 NCBI__GCF_000182725.1:WP_008506742.1 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)
70% identity, 97% coverage: 17:505/505 of query aligns to 24:512/512 of P37685

query
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P37685

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R197 (≠ E190) mutation to E: Less than 10% of wild-type acetaldehyde dehydrogenase activity.

P05091 Aldehyde dehydrogenase, mitochondrial; ALDH class 2; ALDH-E2; ALDHI; EC 1.2.1.3 from Homo sapiens (Human) (see 5 papers)
45% identity, 95% coverage: 21:500/505 of query aligns to 40:515/517 of P05091

query
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P05091

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E337 (= E318) to V: in dbSNP:rs1062136
E496 (≠ L481) to K: in allele ALDH2*3; dbSNP:rs769724893
E504 (≠ N489) to K: in AMEDS; allele ALDH2*2; drastic reduction of enzyme activity; dbSNP:rs671

Sites not aligning to the query:

9:24 SIFI-degron

5l13A Structure of aldh2 in complex with 2p3 (see paper)
45% identity, 95% coverage: 21:500/505 of query aligns to 17:492/494 of 5l13A

query
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5l13A

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D

R

E

F

F

M

V

E

E

K

R

A

S

L

V

K

A

R

R

V

A

E

K

A

S

I

R

V

V

Q

V

G

G

D

N

P

P

L

F

D

D

P

S

A

K

T

T

M

E

I

Q

G

G

A

P

Q

Q

A

V

S

D

S

E

E

T

Q

Q

L

F

E

K

K

K

I

I

L

L

S

G

Y

Y

L

I

D

N

I

T

G

G

R

K

Q

Q

E

E

G

G

A

A

E

K

V

L

L

L

A

C

G

G

G

G

E

G

R

-

N

-

M

-

L

I

P

A

G

A

D

D

L

R

A

-

G

-

G

G

Y

Y

Y

F

V

I

K

Q

P

P

T

T

V

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

V

M

S

Q

V

I

A

L

T

K

F

F

K

K

D

T

D

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

I

V

W

F

T

T

R

K

D

D

G

L

T

D

R

K

A

A

Y

N

R

Y

F

L

G

S

R

Q

A

A

I

L

Q

Q

A

A

G

G

R

T

V

V

W

W

T

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

Q

M

S

S

G

G

I

S

G

G

R

R

E
|
E

N

L

H

G

L

E

K

Y

M

G

L

L

D

Q

H

A

Y

Y

Q

T

N

E

T

V

K

K

N

T

M

V

L

T

V

V

S

K

Y

V

S

P

P

Q

K

K

active site: N163 (= N164), K186 (= K187), E262 (= E261), C296 (= C300), E393 (= E401), E470 (= E478)
binding 2,3,5-trimethyl-6-propyl-7H-furo[3,2-g][1]benzopyran-7-one: F164 (= F165), M168 (= M169), W171 (= W172), F290 (≠ L294), C295 (≠ V299), C296 (= C300), C297 (≠ T301), D451 (≠ H459), F453 (≠ Y461)

4kwgA Crystal structure analysis of aldh2+aldib13 (see paper)
45% identity, 95% coverage: 21:500/505 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

E

D

P

A

R

V

S

S

G

R

R

K

Y

T

F

F

E

P

N

T

T

V

S

N

P

P

V

S

N

T

G

G

Q

E

V

V

L

I

C

C

E

Q

V

V

A

A

R

E

S

G

D

D

A

K

A

E

D

D

V

V

E

D

A

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

A

A

K

F

E

Q

L

L

-

G

-

S

-

P

W

W

G

R

R

R

T

M

S

D

V

A

A

S

E

H

R

R

A

G

L

R

I

L

L

L

N

N

R

R

I

L

A

A

D

D

R

L

I

I

E

E

E

R

N

D

L

R

P

T

A

Y

L

L

A

A

A

A

A

L

E

E

T

T

W

L

D

D

N

N

G

G

K

K

P

P

I

Y

R

V

E

I

T

S

T

Y

N

L

A

V

D

D

L

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

V

W

I

A

R

D

A

K

Q

Y

E

H

G

G

G

K

I

T

S

I

E

P

I

I

D

D

H

G

D

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

L

L

L

L

M
|
M

A

Q

T

A

W

W

K

K

L

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

C

V

V

V

V

V

L

M

K
|
K

P

V

A

A

E

E

Q

Q

T

T

P

P

A

L

S

T

I

A

L

L

V

Y

L

V

M

A

E

N

L

L

I

I

A

K

D

E

I

A

-

G

L

F

P

P

P

P

G

G

V

V

V

V

N

N

I

I

V

V

N

P

G

G

F

F

G

G

L

P

E

T

A

A

G

G

K

A

P

A

L

I

A

A

S

S

S

H

P

E

R

D

I

V

A

D

K

K

I

V

A

A

F

F

T

T

G

G

E

S

T

T

T

E

T

I

G

G

R

R

L

V

I

I

M

Q

Q

V

Y

A

A

A

-

G

S

S

Q

S

N

N

L

L

I

K

P

R

V

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

K

S

D

D

V

A

A

D

A

-

E

-

D

-

D

-

D

-

F

-

L

M

D

D

K

W

A

A

I

V

E

E

G

Q

-

A

-

H

F

F

V

A

M

L

F

F

A

-

L

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

R

E

F

F

M

V

E

E

K

R

A

S

L

V

K

A

R

R

V

A

E

K

A

S

I

R

V

V

Q

V

G

G

D

N

P

P

L

F

D

D

P

S

A

K

T

T

M

E

I

Q

G

G

A

P

Q

Q

A

V

S

D

S

E

E

T

Q

Q

L

F

E

K

K

K

I

I

L

L

S

G

Y

Y

L

I

D

N

I

T

G

G

R

K

Q

Q

E

E

G

G

A

A

E

K

V

L

L

L

A

C

G

G

G

G

E

G

R

-

N

-

M

-

L

I

P

A

G

A

D

D

L

R

A

-

G

-

G

G

Y

Y

Y

F

V

I

K

Q

P

P

T

T

V

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

V

M

S

Q

V

I

A

L

T

K

F

F

K

K

D

T

D

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

I

V

W

F

T

T

R

K

D

D

G

L

T

D

R

K

A

A

Y

N

R

Y

F

L

G

S

R

Q

A

A

I

L

Q

Q

A

A

G

G

R

T

V

V

W

W

T

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

Q

M

S

S

G

G

I

S

G

G

R

R

E
|
E

N

L

H

G

L

E

K

Y

M

G

L

L

D

Q

H

A

Y

Y

Q

T

N

E

T

V

K

K

N

T

M

V

L

T

V

V

S

K

Y

V

S

P

P

Q

K

K

active site: N163 (= N164), K186 (= K187), E262 (= E261), C296 (= C300), E393 (= E401), E470 (= E478)
binding 7-bromo-5-methyl-1H-indole-2,3-dione: F164 (= F165), M168 (= M169), C295 (≠ V299), C296 (= C300), C297 (≠ T301), D451 (≠ H459), F453 (≠ Y461)

4kwfA Crystal structure analysis of aldh2+aldib33 (see paper)
45% identity, 95% coverage: 21:500/505 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

E

D

P

A

R

V

S

S

G

R

R

K

Y

T

F

F

E

P

N

T

T

V

S

N

P

P

V

S

N

T

G

G

Q

E

V

V

L

I

C

C

E

Q

V

V

A

A

R

E

S

G

D

D

A

K

A

E

D

D

V

V

E

D

A

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

A

A

K

F

E

Q

L

L

-

G

-

S

-

P

W

W

G

R

R

R

T

M

S

D

V

A

A

S

E

H

R

R

A

G

L

R

I

L

L

L

N

N

R

R

I

L

A

A

D

D

R

L

I

I

E

E

E

R

N

D

L

R

P

T

A

Y

L

L

A

A

A

A

A

L

E

E

T

T

W

L

D

D

N

N

G

G

K

K

P

P

I

Y

R

V

E

I

T

S

T

Y

N

L

A

V

D

D

L

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

V

W

I

A

R

D

A

K

Q

Y

E

H

G

G

G

K

I

T

S

I

E

P

I

I

D

D

H

G

D

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

L

L

L

L

M
|
M

A

Q

T

A

W
|
W

K

K

L

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

C

V

V

V

V

V

L

M

K
|
K

P

V

A

A

E

E

Q

Q

T

T

P

P

A

L

S

T

I

A

L

L

V

Y

L

V

M

A

E

N

L

L

I

I

A

K

D

E

I

A

-

G

L

F

P

P

P

P

G

G

V

V

V

V

N

N

I

I

V

V

N

P

G

G

F

F

G

G

L

P

E

T

A

A

G

G

K

A

P

A

L

I

A

A

S

S

S

H

P

E

R

D

I

V

A

D

K

K

I

V

A

A

F

F

T

T

G

G

E

S

T

T

T

E

T

I

G

G

R

R

L

V

I

I

M

Q

Q

V

Y

A

A

A

-

G

S

S

Q

S

N

N

L

L

I

K

P

R

V

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

K

S

D

D

V

A

A

D

A

-

E

-

D

-

D

-

D

-

F

-

L

M

D

D

K

W

A

A

I

V

E

E

G

Q

-

A

-

H

F

F

V

A

M

L

F

F

A

-

L

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

R

E

F

F

M

V

E

E

K

R

A

S

L

V

K

A

R

R

V

A

E

K

A

S

I

R

V

V

Q

V

G

G

D

N

P

P

L

F

D

D

P

S

A

K

T

T

M

E

I

Q

G

G

A

P

Q

Q

A

V

S

D

S

E

E

T

Q

Q

L

F

E

K

K

K

I

I

L

L

S

G

Y

Y

L

I

D

N

I

T

G

G

R

K

Q

Q

E

E

G

G

A

A

E

K

V

L

L

L

A

C

G

G

G

G

E

G

R

-

N

-

M

-

L

I

P

A

G

A

D

D

L

R

A

-

G

-

G

G

Y

Y

Y

F

V

I

K

Q

P

P

T

T

V

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

V

M

S

Q

V

I

A

L

T

K

F

F

K

K

D

T

D

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

I

V

W

F

T

T

R

K

D

D

G

L

T

D

R

K

A

A

Y

N

R

Y

F

L

G

S

R

Q

A

A

I

L

Q

Q

A

A

G

G

R

T

V

V

W

W

T

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

Q

M

S

S

G

G

I

S

G

G

R

R

E
|
E

N

L

H

G

L

E

K

Y

M

G

L

L

D

Q

H

A

Y

Y

Q

T

N

E

T

V

K

K

N

T

M

V

L

T

V

V

S

K

Y

V

S

P

P

Q

K

K

active site: N163 (= N164), K186 (= K187), E262 (= E261), C296 (= C300), E393 (= E401), E470 (= E478)
binding 1-benzyl-1H-indole-2,3-dione: F164 (= F165), M168 (= M169), W171 (= W172), E262 (= E261), C295 (≠ V299), C296 (= C300), C297 (≠ T301), D451 (≠ H459), F453 (≠ Y461), F459 (= F467)

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)
45% identity, 95% coverage: 21:500/505 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

E

D

P

A

R

V

S

S

G

R

R

K

Y

T

F

F

E

P

N

T

T

V

S

N

P

P

V

S

N

T

G

G

Q

E

V

V

L

I

C

C

E

Q

V

V

A

A

R

E

S

G

D

D

A

K

A

E

D

D

V

V

E

D

A

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

A

A

K

F

E

Q

L

L

-

G

-

S

-

P

W

W

G

R

R

R

T

M

S

D

V

A

A

S

E

H

R

R

A

G

L

R

I

L

L

L

N

N

R

R

I

L

A

A

D

D

R

L

I

I

E

E

E

R

N

D

L

R

P

T

A

Y

L

L

A

A

A

A

A

L

E

E

T

T

W

L

D

D

N

N

G

G

K

K

P

P

I

Y

R

V

E

I

T

S

T

Y

N

L

A

V

D

D

L

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

V

W

I

A

R

D

A

K

Q

Y

E

H

G

G

G

K

I

T

S

I

E

P

I

I

D

D

H

G

D

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

L

L

L

L

M

M

A

Q

T

A

W

W

K

K

L

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

C

V

V

V

V

V

L

M

K
|
K

P

V

A

A

E

E

Q

Q

T

T

P

P

A

L

S

T

I

A

L

L

V

Y

L

V

M

A

E

N

L

L

I

I

A

K

D

E

I

A

-

G

L

F

P

P

P

P

G

G

V

V

V

V

N

N

I

I

V

V

N

P

G

G

F

F

G

G

L

P

E

T

A

A

G

G

K

A

P

A

L

I

A

A

S

S

S

H

P

E

R

D

I

V

A

D

K

K

I

V

A

A

F

F

T

T

G

G

E

S

T

T

T

E

T

I

G

G

R

R

L

V

I

I

M

Q

Q

V

Y

A

A

A

-

G

S

S

Q

S

N

N

L

L

I

K

P

R

V

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

K

S

D

D

V

A

A

D

A

-

E

-

D

-

D

-

D

-

F

-

L

M

D

D

K

W

A

A

I

V

E

E

G

Q

-

A

-

H

F

F

V

A

M

L

F

F

A

-

L

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

R

E

F

F

M

V

E

E

K

R

A

S

L

V

K

A

R

R

V

A

E

K

A

S

I

R

V

V

Q

V

G

G

D

N

P

P

L

F

D

D

P

S

A

K

T

T

M

E

I

Q

G

G

A

P

Q

Q

A

V

S

D

S

E

E

T

Q

Q

L

F

E

K

K

K

I

I

L

L

S

G

Y

Y

L

I

D

N

I

T

G

G

R

K

Q

Q

E

E

G

G

A

A

E

K

V

L

L

L

A

C

G

G

G

G

E

G

R

-

N

-

M

-

L

I

P

A

G

A

D

D

L

R

A

-

G

-

G

G

Y

Y

Y

F

V

I

K

Q

P

P

T

T

V

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

V

M

S

Q

V

I

A

L

T

K

F

F

K

K

D

T

D

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

I

V

W

F

T

T

R

K

D

D

G

L

T

D

R

K

A

A

Y

N

R

Y

F

L

G

S

R

Q

A

A

I

L

Q

Q

A

A

G

G

R

T

V

V

W

W

T

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

Q

M

S

S

G

G

I

S

G

G

R

R

E
|
E

N

L

H

G

L

E

K

Y

M

G

L

L

D

Q

H

A

Y

Y

Q

T

N

E

T

V

K

K

N

T

M

V

L

T

V

V

S

K

Y

V

S

P

P

Q

K

K

active site: N163 (= N164), K186 (= K187), E262 (= E261), C296 (= C300), E393 (= E401), E470 (= E478)
binding 1-(4-ethylphenyl)propan-1-one: F164 (= F165), C295 (≠ V299), C296 (= C300), D451 (≠ H459), F453 (≠ Y461), F459 (= F467)

3injA Human mitochondrial aldehyde dehydrogenase complexed with agonist alda-1 (see paper)
45% identity, 95% coverage: 21:500/505 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

E

D

P

A

R

V

S

S

G

R

R

K

Y

T

F

F

E

P

N

T

T

V

S

N

P

P

V

S

N

T

G

G

Q

E

V

V

L

I

C

C

E

Q

V

V

A

A

R

E

S

G

D

D

A

K

A

E

D

D

V

V

E

D

A

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

A

A

K

F

E

Q

L

L

-

G

-

S

-

P

W

W

G

R

R

R

T

M

S

D

V

A

A

S

E

H

R

R

A

G

L

R

I

L

L

L

N

N

R

R

I

L

A

A

D

D

R

L

I

I

E

E

E

R

N

D

L

R

P

T

A

Y

L

L

A

A

A

A

A

L

E

E

T

T

W

L

D

D

N

N

G

G

K

K

P

P

I

Y

R

V

E

I

T

S

T

Y

N

L

A

V

D

D

L

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

V

W

I

A

R

D

A

K

Q

Y

E

H

G

G

G

K

I

T

S

I

E

P

I

I

D

D

H

G

D

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

L

L

L
|
L

M

M

A

Q

T

A

W

W

K

K

L

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

C

V

V

V

V

V

L

M

K
|
K

P

V

A

A

E

E

Q

Q

T

T

P

P

A

L

S

T

I

A

L

L

V

Y

L

V

M

A

E

N

L

L

I

I

A

K

D

E

I

A

-

G

L

F

P

P

P

P

G

G

V

V

V

V

N

N

I

I

V

V

N

P

G

G

F

F

G

G

L

P

E

T

A

A

G

G

K

A

P

A

L

I

A

A

S

S

S

H

P

E

R

D

I

V

A

D

K

K

I

V

A

A

F

F

T

T

G

G

E

S

T

T

T

E

T

I

G

G

R

R

L

V

I

I

M

Q

Q

V

Y

A

A

A

-

G

S

S

Q

S

N

N

L

L

I

K

P

R

V

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

K

S

D

D

V

A

A

D

A

-

E

-

D

-

D

-

D

-

F

-

L

M

D

D

K

W

A

A

I

V

E

E

G

Q

-

A

-

H

F
|
F

V

A

M

L

F

F

A

-

L
x
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

R

E

F

F

M

V

E

E

K

R

A

S

L

V

K

A

R

R

V

A

E

K

A

S

I

R

V

V

Q

V

G

G

D

N

P

P

L

F

D

D

P

S

A

K

T

T

M

E

I

Q

G

G

A

P

Q

Q

A

V

S

D

S

E

E

T

Q

Q

L

F

E

K

K

K

I

I

L

L

S

G

Y

Y

L

I

D

N

I

T

G

G

R

K

Q

Q

E

E

G

G

A

A

E

K

V

L

L

L

A

C

G

G

G

G

E

G

R

-

N

-

M

-

L

I

P

A

G

A

D

D

L

R

A

-

G

-

G

G

Y

Y

Y

F

V

I

K

Q

P

P

T

T

V

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

V

M

S

Q

V

I

A

L

T

K

F

F

K

K

D

T

D

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

I

V

W

F

T

T

R

K

D

D

G

L

T

D

R

K

A

A

Y

N

R

Y

F

L

G

S

R

Q

A

A

I

L

Q

Q

A

A

G

G

R

T

V

V

W

W

T

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

Q

M

S

S

G

G

I

S

G

G

R

R

E
|
E

N

L

H

G

L

E

K

Y

M

G

L

L

D

Q

H

A

Y

Y

Q

T

N

E

T

V

K

K

N

T

M

V

L

T

V

V

S

K

Y

V

S

P

P

Q

K

K

active site: N163 (= N164), K186 (= K187), E262 (= E261), C296 (= C300), E393 (= E401), E470 (= E478)
binding N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide: M118 (≠ L119), F164 (= F165), L167 (= L168), F286 (= F289), F290 (≠ L294), D451 (≠ H459), F453 (≠ Y461)

2vleA The structure of daidzin, a naturally occurring anti alcohol- addiction agent, in complex with human mitochondrial aldehyde dehydrogenase (see paper)
45% identity, 95% coverage: 21:500/505 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

E

D

P

A

R

V

S

S

G

R

R

K

Y

T

F

F

E

P

N

T

T

V

S

N

P

P

V

S

N

T

G

G

Q

E

V

V

L

I

C

C

E

Q

V

V

A

A

R

E

S

G

D

D

A

K

A

E

D

D

V

V

E

D

A

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

A

A

K

F

E

Q

L

L

-

G

-

S

-

P

W

W

G

R

R

R

T

M

S

D

V

A

A

S

E

H

R

R

A

G

L

R

I

L

L

L

N

N

R

R

I

L

A

A

D

D

R

L

I

I

E

E

E

R

N

D

L

R

P

T

A

Y

L

L

A

A

A

A

A

L

E

E

T

T

W

L

D

D

N

N

G

G

K

K

P

P

I

Y

R

V

E

I

T

S

T

Y

N

L

A

V

D

D

L

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

V

W

I

A

R

D

A

K

Q

Y

E

H

G

G

G

K

I

T

S

I

E

P

I

I

D

D

H

G

D

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

L

L

L

L

M
|
M

A

Q

T

A

W
|
W

K

K

L

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

C

V

V

V

V

V

L

M

K
|
K

P

V

A

A

E

E

Q

Q

T

T

P

P

A

L

S

T

I

A

L

L

V

Y

L

V

M

A

E

N

L

L

I

I

A

K

D

E

I

A

-

G

L

F

P

P

P

P

G

G

V

V

V

V

N

N

I

I

V

V

N

P

G

G

F

F

G

G

L

P

E

T

A

A

G

G

K

A

P

A

L

I

A

A

S

S

S

H

P

E

R

D

I

V

A

D

K

K

I

V

A

A

F

F

T

T

G

G

E

S

T

T

T

E

T

I

G

G

R

R

L

V

I

I

M

Q

Q

V

Y

A

A

A

-

G

S

S

Q

S

N

N

L

L

I

K

P

R

V

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

K

S

D

D

V

A

A

D

A

-

E

-

D

-

D

-

D

-

F

-

L

M

D

D

K

W

A

A

I

V

E

E

G

Q

-

A

-

H

F
|
F

V

A

M

L

F

F

A

-

L
x
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

R

E

F

F

M

V

E

E

K

R

A

S

L

V

K

A

R

R

V

A

E

K

A

S

I

R

V

V

Q

V

G

G

D

N

P

P

L

F

D

D

P

S

A

K

T

T

M

E

I

Q

G

G

A

P

Q

Q

A

V

S

D

S

E

E

T

Q

Q

L

F

E

K

K

K

I

I

L

L

S

G

Y

Y

L

I

D

N

I

T

G

G

R

K

Q

Q

E

E

G

G

A

A

E

K

V

L

L

L

A

C

G

G

G

G

E

G

R

-

N

-

M

-

L

I

P

A

G

A

D

D

L

R

A

-

G

-

G

G

Y

Y

Y

F

V

I

K

Q

P

P

T

T

V

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

V

M

S

Q

V

I

A

L

T

K

F

F

K

K

D

T

D

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

I

V

W

F

T

T

R

K

D

D

G

L

T

D

R

K

A

A

Y

N

R

Y

F

L

G

S

R

Q

A

A

I

L

Q

Q

A

A

G

G

R

T

V

V

W

W

T

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

Q

M

S

S

G

G

I

S

G

G

R

R

E
|
E

N

L

H

G

L

E

K

Y

M

G

L

L

D

Q

H

A

Y

Y

Q

T

N

E

T

V

K

K

N

T

M

V

L

T

V

V

S

K

Y

V

S

P

P

Q

K

K

active site: N163 (= N164), K186 (= K187), E262 (= E261), C296 (= C300), E393 (= E401), E470 (= E478)
binding daidzin: M118 (≠ L119), F164 (= F165), M168 (= M169), W171 (= W172), F286 (= F289), F290 (≠ L294), C295 (≠ V299), C296 (= C300), D451 (≠ H459), V452 (≠ A460), F453 (≠ Y461)

1o01B Human mitochondrial aldehyde dehydrogenase complexed with crotonaldehyde, NAD(h) and mg2+ (see paper)
45% identity, 95% coverage: 21:500/505 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

E

D

P

A

R

V

S

S

G

R

R

K

Y

T

F

F

E

P

N

T

T

V

S

N

P

P

V

S

N

T

G

G

Q

E

V

V

L

I

C

C

E

Q

V

V

A

A

R

E

S

G

D

D

A

K

A

E

D

D

V

V

E

D

A

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

A

A

K

F

E

Q

L

L

-

G

-

S

-

P

W

W

G

R

R

R

T

M

S

D

V

A

A

S

E

H

R

R

A

G

L

R

I

L

L

L

N

N

R

R

I

L

A

A

D

D

R

L

I

I

E

E

E

R

N

D

L

R

P

T

A

Y

L

L

A

A

A

A

A

L

E

E

T

T

W

L

D

D

N

N

G

G

K

K

P

P

I

Y

R

V

E

I

T

S

T

Y

N

L

A

V

D

D

L

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

V

W

I

A

R

D

A

K

Q

Y

E

H

G

G

G

K

I

T

S

I

E

P

I

I

D

D

H

G

D

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

L

L

L

L

M

M

A

Q

T

A

W

W

K

K

L

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

C

V

V

V

V

V

L

M

K
|
K

P

V

A

A

E
|
E

Q

Q

T

T

P

P

A

L

S

T

I

A

L

L

V

Y

L

V

M

A

E

N

L

L

I

I

A

K

D

E

I

A

-

G

L

F

P

P

P

P

G

G

V

V

V

V

N

N

I

I

V

V

N

P

G

G

F

F

G
|
G

L

P

E

T

A

A

G
|
G

K
x
A

P

A

L

I

A

A

S

S

S

H

P

E

R

D

I

V

A

D

K

K

I

V

A

A

F
|
F

T

T

G
|
G

E
x
S

T

T

T

E

T
x
I

G

G

R

R

L

V

I

I

M

Q

Q

V

Y

A

A

A

-

G

S

S

Q

S

N

N

L

L

I

K

P

R

V

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

K

S

D

D

V

A

A

D

A

-

E

-

D

-

D

-

D

-

F

-

L

M

D

D

K

W

A

A

I

V

E

E

G

Q

-

A

-

H

F

F

V

A

M

L

F

F

A

-

L

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

R

E

F

F

M

V

E

E

K

R

A

S

L

V

K

A

R

R

V

A

E

K

A

S

I

R

V

V

Q

V

G

G

D

N

P

P

L

F

D

D

P

S

A

K

T

T

M

E

I

Q

G

G

A

P

Q

Q

A

V

S

D

S

E

E

T

Q
|
Q

L

F

E

K

K

K

I

I

L

L

S

G

Y

Y

L

I

D

N

I

T

G

G

R

K

Q

Q

E

E

G

G

A

A

E

K

V

L

L

L

A

C

G

G

G

G

E

G

R

-

N

-

M

-

L

I

P

A

G

A

D

D

L

R

A

-

G

-

G

G

Y

Y

Y

F

V

I

K

Q

P

P

T

T

V

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

V

M

S

Q

V

I

A

L

T

K

F

F

K

K

D

T

D

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

I

V

W

F

T

T

R

K

D

D

G

L

T

D

R

K

A

A

Y

N

R

Y

F

L

G

S

R

Q

A

A

I

L

Q

Q

A

A

G

G

R

T

V

V

W

W

T

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

Q

M

S

S

G

G

I

S

G

G

R

R

E
|
E

N

L

H

G

L

E

K

Y

M

G

L

L

D

Q

H

A

Y

Y

Q

T

N

E

T

V

K

K

N

T

M

V

L

T

V

V

S

K

Y

V

S

P

P

Q

K

K

active site: N163 (= N164), K186 (= K187), E262 (= E261), C296 (= C300), E393 (= E401), E470 (= E478)
binding (2e)-but-2-enal: C296 (= C300), C297 (≠ T301), F453 (≠ Y461)
binding nicotinamide-adenine-dinucleotide: I159 (= I160), I160 (= I161), P161 (= P162), W162 (= W163), K186 (= K187), E189 (= E190), G219 (= G219), G223 (= G223), A224 (≠ K224), F237 (= F237), G239 (= G239), S240 (≠ E240), I243 (≠ T243), L263 (= L262), G264 (= G263), C296 (= C300), Q343 (= Q347), E393 (= E401), F395 (= F403)

1cw3A Human mitochondrial aldehyde dehydrogenase complexed with NAD+ and mn2+ (see paper)
45% identity, 95% coverage: 21:500/505 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

E

D

P

A

R

V

S

S

G

R

R

K

Y

T

F

F

E

P

N

T

T
x
V

S

N

P

P

V

S

N

T

G

G

Q

E

V

V

L

I

C

C

E

Q

V

V

A

A

R

E

S

G

D

D

A

K

A

E

D

D

V

V

E

D

A

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

A

A

K

F

E

Q

L

L

-

G

-

S

-

P

W

W

G

R

R

R

T

M

S

D

V

A

A

S

E

H

R

R

A

G

L

R

I

L

L

L

N

N

R

R

I

L

A

A

D

D

R

L

I

I

E

E

E

R

N

D

L

R

P

T

A

Y

L

L

A

A

A

A

A

L

E

E

T

T

W

L

D
|
D

N

N

G

G

K

K

P

P

I

Y

R

V

E

I

T

S

T

Y

N

L

A

V

D

D

L

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

V

W

I

A

R

D

A

K

Q

Y

E

H

G

G

G

K

I

T

S

I

E

P

I

I

D

D

H

G

D

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

L

L

L

L

M

M

A

Q

T

A

W

W

K

K

L

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

C

V

V

V

V

V

L

M

K
|
K

P

V

A

A

E

E

Q
|
Q

T

T

P

P

A

L

S

T

I