SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing 5211158 FitnessBrowser__PV4:5211158 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)
66% identity, 99% coverage: 5:506/506 of query aligns to 11:512/512 of P37685

query
sites
P37685

K

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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
43% identity, 95% coverage: 22:501/506 of query aligns to 7:482/489 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), P174 (= P189), S175 (≠ A190), E176 (= E191), G206 (= G220), G210 (= G224), Q211 (= Q225), F224 (= F238), T225 (= T239), G226 (= G240), S227 (= S241), T230 (≠ I244), R233 (≠ H247), I234 (= I248)

4fqfA Crystal structure of a thionitrate intermediate of human aldehyde dehydrogenase-2 (see paper)
43% identity, 94% coverage: 22:496/506 of query aligns to 11:481/488 of 4fqfA

query
sites
4fqfA

F

F

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H

L

F

A

A

-

L

F

F

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

V

T

L

F

I

V

A

Q

E

E

S

D

I

I

Y

Y

D

D

K

E

F

F

I

V

D

E

K

R

V

S

I

V

A

A

R

R

A

A

K

K

T

S

I

R

K

V

Q

V

G

G

N

N

P

P

L

F

D

D

T

S

D

K

T

T

Q

E

V

Q

G

G

A

P

Q

Q

A

V

S

D

Q

E

E

T

Q
|
Q

F

F

D

K

K
|
K

I

I

L

L

S

G

Y

Y

L

I

E

N

I

T

G

G

R

K

N

Q

E

E

G

G

A

A

E

K

V

L

L

L

I

C

G

G

G

G

T

G

S

-

C

-

Q

-

L

I

S

A

G

A

D

D

Q

R

S

-

S

-

G

G

F

Y

Y

F

I

I

E

Q

P

P

T

T

I

V

L

F

K

G

G

D

-

V

H

Q

N

D

K

G

M

M

R

T

V

I

F

A

Q

K

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

I

M

S

Q

V

I

T

L

T

K

F

F

K

K

D

T

E

I

A

E

E

E

A

V

L

V

A

G

I

R

A

A

N

N

D

N

T

S

E

T

Y

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

T

T

R

K

D

D

M

L

N

D

R

K

A

A

Q

N

R

Y

M

L

G

S

R

Q

G

A

I

L

Q

Q

A

A

G

G

R

T

V

V

W

W

I

V

N

N

C

C

Y

Y

H

D

A

V

Y

F

P

G

A

A

H

Q

A

S

A

P

F

F

G

G

G

G

Y

Y

K

K

K

M

S

S

G

G

I

S

G

G

R

R

E
|
E

T

L

H

G

K

E

M

Y

M

G

L

L

S

Q

H

A

Y

Y

Q

T

N

E

T

V

K

K

N

T

L

V

L

T

V

V

active site: N157 (= N165), K180 (= K188), E256 (= E262), C290 (= C301), E387 (= E402), E464 (= E479)
binding nitrogen dioxide: N157 (= N165), F158 (= F166), C289 (≠ V300), C290 (= C301)
binding nicotinamide-adenine-dinucleotide: I153 (= I161), I154 (= I162), P155 (= P163), W156 (= W164), N157 (= N165), K180 (= K188), V181 (≠ P189), A182 (= A190), E183 (= E191), G213 (= G220), P214 (≠ T221), G217 (= G224), A218 (≠ Q225), F231 (= F238), T232 (= T239), G233 (= G240), S234 (= S241), I237 (= I244), V240 (≠ H247), L257 (= L263), C290 (= C301), Q337 (= Q348), K340 (= K351), E387 (= E402), F389 (= F404)

5l13A Structure of aldh2 in complex with 2p3 (see paper)
43% identity, 94% coverage: 22:496/506 of query aligns to 17:487/494 of 5l13A

query
sites
5l13A

F

F

I

I

G

N

G

N

Q

E

W

W

V

H

A

D

P

A

V

V

G

S

G

R

E

K

Y

T

F

F

D

P

N

T

R

V

S

N

P

P

V

S

D

T

G

G

Q

E

V

V

F

I

C

C

Q

Q

V

V

A

A

R

E

S

G

D

D

E

K

R

E

D

D

I

V

E

D

L

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

A

A

-

F

-

Q

-

L

K

G

D

S

A

P

W

W

G

R

K

R

T

M

S

D

V

A

T

S

E

H

R

R

S

G

N

R

L

L

L

L

L

N

K

R

I

L

A

A

D

D

R

L

V

I

E

E

Q

R

N

D

L

R

E

T

F

Y

L

L

A

A

V

A

A

L

E

E

T

T

W

L

E

D

N

N

G

G

K

K

A

P

V

Y

R

V

E

I

T

S

L

Y

N

L

A

V

D

D

L

L

P

D

L
x
M

F

V

V

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

I

A

R

D

A

K

Q

Y

E

H

G

G

S

K

A

T

A

I

D

P

I

I

D

D

N

G

N

D

T

F

V

F

S

S

Y

Y

H

T

F

R

P

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

A

A

W
|
W

K

K

I

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

C

V

I

V

V

V

L

M

K
|
K

P

V

A

A

E

E

Q

Q

T

T

P

P

V

L

S

T

I

A

L

L

V

Y

M

V

V

A

E

N

L

L

I

I

Q

K

D

E

L

A

-

G

L

F

P

P

A

P

G

G

V

V

L

V

N

N

I

I

V

V

N

P

G

G

F

F

G

G

T

P

E

T

A

A

G

G

Q

A

A

A

L

I

A

A

V

S

S

H

K

E

R

D

I

V

A

D

K

K

L

V

A

A

F

F

T

T

G

G

S

S

T

T

Q

E

I

I

G

G

H

R

H

V

I

I

L

Q

K

V

C

A

A

A

A

G

E

S

S

S

-

N

L

L

I

K

P

R

S

V

T

T

V

L

E
|
E

L

L

G

G

G

G

K

K

S

S

P

P

N

N

I

I

Y

I

F

M

A

S

D

D

V

A

M

D

E

-

Q

-

E

-

D

-

E

-

Y

-

L

M

D

D

K

W

A

A

V

V

E

E

G

Q

M

A

L

H

L
x
F

A

A

-

L

F

F

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

V

T

L

F

I

V

A

Q

E

E

S

D

I

I

Y

Y

D

D

K

E

F

F

I

V

D

E

K

R

V

S

I

V

A

A

R

R

A

A

K

K

T

S

I

R

K

V

Q

V

G

G

N

N

P

P

L

F

D

D

T

S

D

K

T

T

Q

E

V

Q

G

G

A

P

Q

Q

A

V

S

D

Q

E

E

T

Q

Q

F

F

D

K

K

K

I

I

L

L

S

G

Y

Y

L

I

E

N

I

T

G

G

R

K

N

Q

E

E

G

G

A

A

E

K

V

L

L

L

I

C

G

G

G

G

T

G

S

-

C

-

Q

-

L

I

S

A

G

A

D

D

Q

R

S

-

S

-

G

G

F

Y

Y

F

I

I

E

Q

P

P

T

T

I

V

L

F

K

G

G

D

-

V

H

Q

N

D

K

G

M

M

R

T

V

I

F

A

Q

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

I

M

S

Q

V

I

T

L

T

K

F

F

K

K

D

T

E

I

A

E

E

E

A

V

L

V

A

G

I

R

A

A

N

N

D

N

T

S

E

T

Y

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

T

T

R

K

D

D

M

L

N

D

R

K

A

A

Q

N

R

Y

M

L

G

S

R

Q

G

A

I

L

Q

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

K

M

S

S

G

G

I

S

G

G

R

R

E
|
E

T

L

H

G

K

E

M

Y

M

G

L

L

S

Q

H

A

Y

Y

Q

T

N

E

T

V

K

K

N

T

L

V

L

T

V

V

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: M118 (≠ L120), F164 (= F166), L167 (= L169), M168 (= M170), W171 (= W173), F286 (≠ L292), F290 (= F295), C295 (≠ V300), C296 (= C301), C297 (≠ T302), D451 (≠ H460), F453 (≠ Y462), F459 (= F468)

4kwgA Crystal structure analysis of aldh2+aldib13 (see paper)
43% identity, 94% coverage: 22:496/506 of query aligns to 17:487/494 of 4kwgA

query
sites
4kwgA

F

F

I

I

G

N

G

N

Q

E

W

W

V

H

A

D

P

A

V

V

G

S

G

R

E

K

Y

T

F

F

D

P

N

T

R

V

S

N

P

P

V

S

D

T

G

G

Q

E

V

V

F

I

C

C

Q

Q

V

V

A

A

R

E

S

G

D

D

E

K

R

E

D

D

I

V

E

D

L

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

A

A

-

F

-

Q

-

L

K

G

D

S

A

P

W

W

G

R

K

R

T

M

S

D

V

A

T

S

E

H

R

R

S

G

N

R

L

L

L

L

L

N

K

R

I

L

A

A

D

D

R

L

V

I

E

E

Q

R

N

D

L

R

E

T

F

Y

L

L

A

A

V

A

A

L

E

E

T

T

W

L

E

D

N

N

G

G

K

K

A

P

V

Y

R

V

E

I

T

S

L

Y

N

L

A

V

D

D

L

L

P

D

L

M

F

V

V

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

I

A

R

D

A

K

Q

Y

E

H

G

G

S

K

A

T

A

I

D

P

I

I

D

D

N

G

N

D

T

F

V

F

S

S

Y

Y

H

T

F

R

P

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

A

A

W
|
W

K

K

I

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

C

V

I

V

V

V

L

M

K
|
K

P

V

A

A

E

E

Q

Q

T

T

P

P

V

L

S

T

I

A

L

L

V

Y

M

V

V

A

E

N

L

L

I

I

Q

K

D

E

L

A

-

G

L

F

P

P

A

P

G

G

V

V

L

V

N

N

I

I

V

V

N

P

G

G

F

F

G

G

T

P

E

T

A

A

G

G

Q

A

A

A

L

I

A

A

V

S

S

H

K

E

R

D

I

V

A

D

K

K

L

V

A

A

F

F

T

T

G

G

S

S

T

T

Q

E

I

I

G

G

H

R

H

V

I

I

L

Q

K

V

C

A

A

A

A

G

E

S

S

S

-

N

L

L

I

K

P

R

S

V

T

T

V

L

E
|
E

L

L

G

G

G

G

K

K

S

S

P

P

N

N

I

I

Y

I

F

M

A

S

D

D

V

A

M

D

E

-

Q

-

E

-

D

-

E

-

Y

-

L

M

D

D

K

W

A

A

V

V

E

E

G

Q

M

A

L

H

L

F

A

A

-

L

F

F

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

V

T

L

F

I

V

A

Q

E

E

S

D

I

I

Y

Y

D

D

K

E

F

F

I

V

D

E

K

R

V

S

I

V

A

A

R

R

A

A

K

K

T

S

I

R

K

V

Q

V

G

G

N

N

P

P

L

F

D

D

T

S

D

K

T

T

Q

E

V

Q

G

G

A

P

Q

Q

A

V

S

D

Q

E

E

T

Q

Q

F

F

D

K

K

K

I

I

L

L

S

G

Y

Y

L

I

E

N

I

T

G

G

R

K

N

Q

E

E

G

G

A

A

E

K

V

L

L

L

I

C

G

G

G

G

T

G

S

-

C

-

Q

-

L

I

S

A

G

A

D

D

Q

R

S

-

S

-

G

G

F

Y

Y

F

I

I

E

Q

P

P

T

T

I

V

L

F

K

G

G

D

-

V

H

Q

N

D

K

G

M

M

R

T

V

I

F

A

Q

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

I

M

S

Q

V

I

T

L

T

K

F

F

K

K

D

T

E

I

A

E

E

E

A

V

L

V

A

G

I

R

A

A

N

N

D

N

T

S

E

T

Y

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

T

T

R

K

D

D

M

L

N

D

R

K

A

A

Q

N

R

Y

M

L

G

S

R

Q

G

A

I

L

Q

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

K

M

S

S

G

G

I

S

G

G

R

R

E
|
E

T

L

H

G

K

E

M

Y

M

G

L

L

S

Q

H

A

Y

Y

Q

T

N

E

T

V

K

K

N

T

L

V

L

T

V

V

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), W171 (= W173), C295 (≠ V300), C296 (= C301), C297 (≠ T302), D451 (≠ H460), F453 (≠ Y462)

4kwfA Crystal structure analysis of aldh2+aldib33 (see paper)
43% identity, 94% coverage: 22:496/506 of query aligns to 17:487/494 of 4kwfA

query
sites
4kwfA

F

F

I

I

G

N

G

N

Q

E

W

W

V

H

A

D

P

A

V

V

G

S

G

R

E

K

Y

T

F

F

D

P

N

T

R

V

S

N

P

P

V

S

D

T

G

G

Q

E

V

V

F

I

C

C

Q

Q

V

V

A

A

R

E

S

G

D

D

E

K

R

E

D

D

I

V

E

D

L

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

A

A

-

F

-

Q

-

L

K

G

D

S

A

P

W

W

G

R

K

R

T

M

S

D

V

A

T

S

E

H

R

R

S

G

N

R

L

L

L

L

L

N

K

R

I

L

A

A

D

D

R

L

V

I

E

E

Q

R

N

D

L

R

E

T

F

Y

L

L

A

A

V

A

A

L

E

E

T

T

W

L

E

D

N

N

G

G

K

K

A

P

V

Y

R

V

E

I

T

S

L

Y

N

L

A

V

D

D

L

L

P

D

L

M

F

V

V

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

I

A

R

D

A

K

Q

Y

E

H

G

G

S

K

A

T

A

I

D

P

I

I

D

D

N

G

N

D

T

F

V

F

S

S

Y

Y

H

T

F

R

P

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

A

A

W
|
W

K

K

I

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

C

V

I

V

V

V

L

M

K
|
K

P

V

A

A

E

E

Q

Q

T

T

P

P

V

L

S

T

I

A

L

L

V

Y

M

V

V

A

E

N

L

L

I

I

Q

K

D

E

L

A

-

G

L

F

P

P

A

P

G

G

V

V

L

V

N

N

I

I

V

V

N

P

G

G

F

F

G

G

T

P

E

T

A

A

G

G

Q

A

A

A

L

I

A

A

V

S

S

H

K

E

R

D

I

V

A

D

K

K

L

V

A

A

F

F

T

T

G

G

S

S

T

T

Q

E

I

I

G

G

H

R

H

V

I

I

L

Q

K

V

C

A

A

A

A

G

E

S

S

S

-

N

L

L

I

K

P

R

S

V

T

T

V

L

E
|
E

L

L

G

G

G

G

K

K

S

S

P

P

N

N

I

I

Y

I

F

M

A

S

D

D

V

A

M

D

E

-

Q

-

E

-

D

-

E

-

Y

-

L

M

D

D

K

W

A

A

V

V

E

E

G

Q

M

A

L

H

L

F

A

A

-

L

F

F

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

V

T

L

F

I

V

A

Q

E

E

S

D

I

I

Y

Y

D

D

K

E

F

F

I

V

D

E

K

R

V

S

I

V

A

A

R

R

A

A

K

K

T

S

I

R

K

V

Q

V

G

G

N

N

P

P

L

F

D

D

T

S

D

K

T

T

Q

E

V

Q

G

G

A

P

Q

Q

A

V

S

D

Q

E

E

T

Q

Q

F

F

D

K

K

K

I

I

L

L

S

G

Y

Y

L

I

E

N

I

T

G

G

R

K

N

Q

E

E

G

G

A

A

E

K

V

L

L

L

I

C

G

G

G

G

T

G

S

-

C

-

Q

-

L

I

S

A

G

A

D

D

Q

R

S

-

S

-

G

G

F

Y

Y

F

I

I

E

Q

P

P

T

T

I

V

L

F

K

G

G

D

-

V

H

Q

N

D

K

G

M

M

R

T

V

I

F

A

Q

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

I

M

S

Q

V

I

T

L

T

K

F

F

K

K

D

T

E

I

A

E

E

E

A

V

L

V

A

G

I

R

A

A

N

N

D

N

T

S

E

T

Y

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

T

T

R

K

D

D

M

L

N

D

R

K

A

A

Q

N

R

Y

M

L

G

S

R

Q

G

A

I

L

Q

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

K

M

S

S

G

G

I

S

G

G

R

R

E
|
E

T

L

H

G

K

E

M

Y

M

G

L

L

S

Q

H

A

Y

Y

Q

T

N

E

T

V

K

K

N

T

L

V

L

T

V

V

active site: N163 (= N165), K186 (= K188), E262 (= E262), C296 (= C301), E393 (= E402), E470 (= E479)
binding 1-benzyl-1H-indole-2,3-dione: F164 (= F166), L167 (= L169), M168 (= M170), W171 (= W173), E262 (= E262), F290 (= F295), 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, 94% coverage: 22:496/506 of query aligns to 17:487/494 of 3sz9A

query
sites
3sz9A

F

F

I

I

G

N

G

N

Q

E

W

W

V

H

A

D

P

A

V

V

G

S

G

R

E

K

Y

T

F

F

D

P

N

T

R

V

S

N

P

P

V

S

D

T

G

G

Q

E

V

V

F

I

C

C

Q

Q

V

V

A

A

R

E

S

G

D

D

E

K

R

E

D

D

I

V

E

D

L

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

A

A

-

F

-

Q

-

L

K

G

D

S

A

P

W

W

G

R

K

R

T

M

S

D

V

A

T

S

E

H

R

R

S

G

N

R

L

L

L

L

L

N

K

R

I

L

A

A

D

D

R

L

V

I

E

E

Q

R

N

D

L

R

E

T

F

Y

L

L

A

A

V

A

A

L

E

E

T

T

W

L

E

D

N

N

G

G

K

K

A

P

V

Y

R

V

E

I

T

S

L

Y

N

L

A

V

D

D

L

L

P

D

L
x
M

F

V

V

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

I

A

R

D

A

K

Q

Y

E

H

G

G

S

K

A

T

A

I

D

P

I

I

D

D

N

G

N

D

T

F

V

F

S

S

Y

Y

H

T

F

R

P

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

A

A

W
|
W

K

K

I

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

C

V

I

V

V

V

L

M

K
|
K

P

V

A

A

E

E

Q

Q

T

T

P

P

V

L

S

T

I

A

L

L

V

Y

M

V

V

A

E

N

L

L

I

I

Q

K

D

E

L

A

-

G

L

F

P

P

A

P

G

G

V

V

L

V

N

N

I

I

V

V

N

P

G

G

F

F

G

G

T

P

E

T

A

A

G

G

Q

A

A

A

L

I

A

A

V

S

S

H

K

E

R

D

I

V

A

D

K

K

L

V

A

A

F

F

T

T

G

G

S

S

T

T

Q

E

I

I

G

G

H

R

H

V

I

I

L

Q

K

V

C

A

A

A

A

G

E

S

S

S

-

N

L

L

I

K

P

R

S

V

T

T

V

L

E
|
E

L

L

G

G

G

G

K

K

S

S

P

P

N

N

I

I

Y

I

F

M

A

S

D

D

V

A

M

D

E

-

Q

-

E

-

D

-

E

-

Y

-

L

M

D

D

K

W

A

A

V

V

E

E

G

Q

M

A

L

H

L

F

A

A

-

L

F

F

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

V

T

L

F

I

V

A

Q

E

E

S

D

I

I

Y

Y

D

D

K

E

F

F

I

V

D

E

K

R

V

S

I

V

A

A

R

R

A

A

K

K

T

S

I

R

K

V

Q

V

G

G

N

N

P

P

L

F

D

D

T

S

D

K

T

T

Q

E

V

Q

G

G

A

P

Q

Q

A

V

S

D

Q

E

E

T

Q

Q

F

F

D

K

K

K

I

I

L

L

S

G

Y

Y

L

I

E

N

I

T

G

G

R

K

N

Q

E

E

G

G

A

A

E

K

V

L

L

L

I

C

G

G

G

G

T

G

S

-

C

-

Q

-

L

I

S

A

G

A

D

D

Q

R

S

-

S

-

G

G

F

Y

Y

F

I

I

E

Q

P

P

T

T

I

V

L

F

K

G

G

D

-

V

H

Q

N

D

K

G

M

M

R

T

V

I

F

A

Q

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

I

M

S

Q

V

I

T

L

T

K

F

F

K

K

D

T

E

I

A

E

E

E

A

V

L

V

A

G

I

R

A

A

N

N

D

N

T

S

E

T

Y

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

T

T

R

K

D

D

M

L

N

D

R

K

A

A

Q

N

R

Y

M

L

G

S

R

Q

G

A

I

L

Q

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

K

M

S

S

G

G

I

S

G

G

R

R

E
|
E

T

L

H

G

K

E

M

Y

M

G

L

L

S

Q

H

A

Y

Y

Q

T

N

E

T

V

K

K

N

T

L

V

L

T

V

V

active site: N163 (= N165), K186 (= K188), E262 (= E262), C296 (= C301), E393 (= E402), E470 (= E479)
binding 1-(4-ethylphenyl)propan-1-one: M118 (≠ L120), F164 (= F166), L167 (= L169), W171 (= W173), F290 (= F295), C295 (≠ V300), C296 (= C301), D451 (≠ H460), F453 (≠ Y462), F459 (= F468)

3injA Human mitochondrial aldehyde dehydrogenase complexed with agonist alda-1 (see paper)
43% identity, 94% coverage: 22:496/506 of query aligns to 17:487/494 of 3injA

query
sites
3injA

F

F

I

I

G

N

G

N

Q

E

W

W

V

H

A

D

P

A

V

V

G

S

G

R

E

K

Y

T

F

F

D

P

N

T

R

V

S

N

P

P

V

S

D

T

G

G

Q

E

V

V

F

I

C

C

Q

Q

V

V

A

A

R

E

S

G

D

D

E

K

R

E

D

D

I

V

E

D

L

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

A

A

-

F

-

Q

-

L

K

G

D

S

A

P

W

W

G

R

K

R

T

M

S

D

V

A

T

S

E

H

R

R

S

G

N

R

L

L

L

L

L

N

K

R

I

L

A

A

D

D

R

L

V

I

E

E

Q

R

N

D

L

R

E

T

F

Y

L

L

A

A

V

A

A

L

E

E

T

T

W

L

E

D

N

N

G

G

K

K

A

P

V

Y

R

V

E

I

T

S

L

Y

N

L

A

V

D

D

L

L

P

D

L
x
M

F

V

V

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

I

A

R

D

A

K

Q

Y

E

H

G

G

S

K

A

T

A

I

D

P

I

I

D

D

N

G

N

D

T

F

V

F

S

S

Y

Y

H

T

F

R

P

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

A

A

W
|
W

K

K

I

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

C

V

I

V

V

V

L

M

K
|
K

P

V

A

A

E

E

Q

Q

T

T

P

P

V

L

S

T

I

A

L

L

V

Y

M

V

V

A

E

N

L

L

I

I

Q

K

D

E

L

A

-

G

L

F

P

P

A

P

G

G

V

V

L

V

N

N

I

I

V

V

N

P

G

G

F

F

G

G

T

P

E

T

A

A

G

G

Q

A

A

A

L

I

A

A

V

S

S

H

K

E

R

D

I

V

A

D

K

K

L

V

A

A

F

F

T

T

G

G

S

S

T

T

Q

E

I

I

G

G

H

R

H

V

I

I

L

Q

K

V

C

A

A

A

A

G

E

S

S

S

-

N

L

L

I

K

P

R

S

V

T

T

V

L

E
|
E

L

L

G

G

G

G

K

K

S

S

P

P

N

N

I

I

Y

I

F

M

A

S

D

D

V

A

M

D

E

-

Q

-

E

-

D

-

E

-

Y

-

L

M

D

D

K

W

A

A

V

V

E

E

G

Q

M

A

L

H

L
x
F

A

A

-

L

F

F

F
|
F

N

N

Q

Q

G

G

E

Q

V

C

C
|
C

T

C

C

A

P

G

S

S

R

R

V

T

L

F

I

V

A

Q

E

E

S

D

I

I

Y

Y

D

D

K

E

F

F

I

V

D

E

K

R

V

S

I

V

A

A

R

R

A

A

K

K

T

S

I

R

K

V

Q

V

G

G

N

N

P

P

L

F

D

D

T

S

D

K

T

T

Q

E

V

Q

G

G

A

P

Q

Q

A

V

S

D

Q

E

E

T

Q

Q

F

F

D

K

K

K

I

I

L

L

S

G

Y

Y

L

I

E

N

I

T

G

G

R

K

N

Q

E

E

G

G

A

A

E

K

V

L

L

L

I

C

G

G

G

G

T

G

S

-

C

-

Q

-

L

I

S

A

G

A

D

D

Q

R

S

-

S

-

G

G

F

Y

Y

F

I

I

E

Q

P

P

T

T

I

V

L

F

K

G

G

D

-

V

H

Q

N

D

K

G

M

M

R

T

V

I

F

A

Q

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

I

M

S

Q

V

I

T

L

T

K

F

F

K

K

D

T

E

I

A

E

E

E

A

V

L

V

A

G

I

R

A

A

N

N

D

N

T

S

E

T

Y

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

T

T

R

K

D

D

M

L

N

D

R

K

A

A

Q

N

R

Y

M

L

G

S

R

Q

G

A

I

L

Q

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

K

M

S

S

G

G

I

S

G

G

R

R

E
|
E

T

L

H

G

K

E

M

Y

M

G

L

L

S

Q

H

A

Y

Y

Q

T

N

E

T

V

K

K

N

T

L

V

L

T

V

V

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), W171 (= W173), F286 (≠ L292), F290 (= F295), D451 (≠ H460), V452 (≠ A461), 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, 94% coverage: 22:496/506 of query aligns to 17:487/494 of 2vleA

query
sites
2vleA

F

F

I

I

G

N

G

N

Q

E

W

W

V

H

A

D

P

A

V

V

G

S

G

R

E

K

Y

T

F

F

D

P

N

T

R

V

S

N

P

P

V

S

D

T

G

G

Q

E

V

V

F

I

C

C

Q

Q

V

V

A

A

R

E

S

G

D

D

E

K

R

E

D

D

I

V

E

D

L

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

A

A

-

F

-

Q

-

L

K

G

D

S

A

P

W

W

G

R

K

R

T

M

S

D

V

A

T

S

E

H

R

R

S

G

N

R

L

L

L

L

L

N

K

R

I

L

A

A

D

D

R

L

V

I

E

E

Q

R

N

D

L

R

E

T

F

Y

L

L

A

A

V

A

A

L

E

E

T

T

W

L

E

D

N

N

G

G

K

K

A

P

V

Y

R

V

E

I

T

S

L

Y

N

L

A
x
V

D

D

L

L

P

D

L
x
M

F

V

V

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

I

A

R

D

A

K

Q

Y

E

H

G

G

S

K

A

T

A

I

D

P

I

I

D

D

N

G

N

D

T

F

V

F

S

S

Y

Y

H

T

F

R

P

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

A

A

W
|
W

K

K

I

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

C

V

I

V

V

V

L

M

K
|
K

P

V

A

A

E

E

Q

Q

T

T

P

P

V

L

S

T

I

A

L

L

V

Y

M

V

V

A

E

N

L

L

I

I

Q

K

D

E

L

A

-

G

L

F

P

P

A

P

G

G

V

V

L

V

N

N

I

I

V

V

N

P

G

G

F

F

G

G

T

P

E

T

A

A

G

G

Q

A

A

A

L

I

A

A

V

S

S

H

K

E

R

D

I

V

A

D

K

K

L

V

A

A

F

F

T

T

G

G

S

S

T

T

Q

E

I

I

G

G

H

R

H

V

I

I

L

Q

K

V

C

A

A

A

A

G

E

S

S

S

-

N

L

L

I

K

P

R

S

V

T

T

V

L

E
|
E

L

L

G

G

G

G

K

K

S

S

P

P

N

N

I

I

Y

I

F

M

A

S

D

D

V

A

M

D

E

-

Q

-

E

-

D

-

E

-

Y

-

L

M

D

D

K

W

A

A

V

V

E

E

G

Q

M

A

L

H

L
x
F

A

A

-

L

F

F

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

V

T

L

F

I

V

A

Q

E

E

S

D

I

I

Y

Y

D

D

K

E

F

F

I

V

D

E

K

R

V

S

I

V

A

A

R

R

A

A

K

K

T

S

I

R

K

V

Q

V

G

G

N

N

P

P

L

F

D

D

T

S

D

K

T

T

Q

E

V

Q

G

G

A

P

Q

Q

A

V

S

D

Q

E

E

T

Q

Q

F

F

D

K

K

K

I

I

L

L

S

G

Y

Y

L

I

E

N

I

T

G

G

R

K

N

Q

E

E

G

G

A

A

E

K

V

L

L

L

I

C

G

G

G

G

T

G

S

-

C

-

Q

-

L

I

S

A

G

A

D

D

Q

R

S

-

S

-

G

G

F

Y

Y

F

I

I

E

Q

P

P

T

T

I

V

L

F

K

G

G

D

-

V

H

Q

N

D

K

G

M

M

R

T

V

I

F

A

Q

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

I

M

S

Q

V

I

T

L

T

K

F

F

K

K

D

T

E

I

A

E

E

E

A

V

L

V

A

G

I

R

A

A

N

N

D

N

T

S

E

T

Y

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

T

T

R

K

D

D

M

L

N

D

R

K

A

A

Q

N

R

Y

M

L

G

S

R

Q

G

A

I

L

Q

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

K

M

S

S

G

G

I

S

G

G

R

R

E
|
E

T

L

H

G

K

E

M

Y

M

G

L

L

S

Q

H

A

Y

Y

Q

T

N

E

T

V

K

K

N

T

L

V

L

T

V

V

active site: N163 (= N165), K186 (= K188), E262 (= E262), C296 (= C301), E393 (= E402), E470 (= E479)
binding daidzin: V114 (≠ A116), M118 (≠ L120), F164 (= F166), L167 (= L169), M168 (= M170), W171 (= W173), F286 (≠ L292), F290 (= F295), C295 (≠ V300), C296 (= C301), C297 (≠ T302), D451 (≠ H460), V452 (≠ A461), F453 (≠ Y462)

1o01B Human mitochondrial aldehyde dehydrogenase complexed with crotonaldehyde, NAD(h) and mg2+ (see paper)
43% identity, 94% coverage: 22:496/506 of query aligns to 17:487/494 of 1o01B

query
sites
1o01B

F

F

I

I

G

N

G

N

Q

E

W

W

V

H

A

D

P

A

V

V

G

S

G

R

E

K

Y

T

F

F

D

P

N

T

R

V

S

N

P

P

V

S

D

T

G

G

Q

E

V

V

F

I

C

C

Q

Q

V

V

A

A

R

E

S

G

D

D

E

K

R

E

D

D

I

V

E

D

L

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

A

A

-

F

-

Q

-

L

K

G

D

S

A

P

W

W

G

R

K

R

T

M

S

D

V

A

T

S

E

H

R

R

S

G

N

R

L

L

L

L

L

N

K

R

I

L

A

A

D

D

R

L

V

I

E

E

Q

R

N

D

L

R

E

T

F

Y

L

L

A

A

V

A

A

L

E

E

T

T

W

L

E

D

N

N

G

G

K

K

A

P

V

Y

R

V

E

I

T

S

L

Y

N

L

A

V

D

D

L

L

P

D

L

M

F

V

V

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

I

A

R

D

A

K

Q

Y

E

H

G

G

S

K

A

T

A

I

D

P

I

I

D

D

N

G

N

D

T

F