SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_110207793.1 NCBI__GCF_003194585.1:WP_110207793.1 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)

4o6rA Crystal structure of a putative aldehyde dehydrogenase from burkholderia cenocepacia
44% identity, 96% coverage: 7:488/501 of query aligns to 5:483/489 of 4o6rA

query
sites
4o6rA

Q

Q

N

L

F

F

I

I

N

D

G

G

A

R

W

F

T

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D

D

-

A

-

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N

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A

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E

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I

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D

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A

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A

K

T

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R

A

A

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F

A

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A

A

G

-

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-

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N

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P

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P

A

A

A

E

E

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L

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E

E

E

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active site: N150 (= N155), K173 (= K178), E248 (= E253), C282 (= C287), E383 (= E388), E460 (= E465)
binding adenosine monophosphate: I146 (= I151), V147 (= V152), K173 (= K178), G206 (= G211), G210 (= G215), Q211 (≠ A216), F224 (= F229), G226 (= G231), S227 (= S232), T230 (≠ V235), R233 (≠ S238)

5gtlA NADPH complex structure of aldehyde dehydrogenase from bacillus cereus
43% identity, 95% coverage: 9:483/501 of query aligns to 20:489/491 of 5gtlA

query
sites
5gtlA

F

F

I

I

N

N

G

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A

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W

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-

A

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E

E

E

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D

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G

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active site: N165 (= N155), K188 (= K178), E263 (= E253), C297 (= C287), E394 (= E388), E471 (= E465)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: I161 (= I151), P163 (= P153), K188 (= K178), A190 (≠ D180), E191 (= E181), Q192 (≠ H182), G221 (= G211), G225 (= G215), G241 (= G231), S242 (= S232), T245 (≠ V235), L264 (= L254), C297 (= C287), E394 (= E388), F396 (= F390)

5gtkA NAD+ complex structure of aldehyde dehydrogenase from bacillus cereus
43% identity, 95% coverage: 9:483/501 of query aligns to 20:489/491 of 5gtkA

query
sites
5gtkA

F

F

I

I

N

N

G

G

A

E

W

F

T

V

D

S

-

A

-

I

N

G

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D

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L

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Y

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Y

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Y

A

A

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W

A

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A

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E

-

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-

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W

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G

E

Q

A

N

C
|
C

E

S

A

A

G

G

T

S

R

R

L

V

L

F

V

V

P

H

N

R

S

K

R

H

K

Y

D

E

E

T

I

V

V

V

E

D

R

A

L

L

V

V

A

K

R

M

V

A

G

N

T

N

M

V

K

K

I

L

G

G

N

A

P

G

L

M

D

E

P

K

A

E

T

T

D

E

I

M

G

G

P

P

L

L

I

V

T

S

A

K

D

K

Q
|
Q

R

Q

D

E

R
|
R

V

V

L

L

A

N

H

Y

I

I

A

E

K

Q

A

G

E

K

T

K

Q

E

G

G

A

A

K

T

V

V

A

A

I

A

G

G

G

G

S

E

A

-

P

-

A

-

G

-

E

R

E

A

F

L

A

E

N

K

G

G

Y

Y

F

F

V

V

E

K

P

P

T

T

V

V

L

F

T

T

D

D

V

V

T

T

P

D

S

D

M

M

T

T

V

I

A

V

C

K

E

E

E
|
E

V

I

F
|
F

G

G

P

P

V

V

L

V

S

V

V

V

L

L

G

P

Y

F

D

D

T

S

V

T

D

E

E

E

A

V

I

I

A

E

I

R

A

A

N

N

D

N

T

S

E

S

Y

Y

G

G

L

L

S

A

A

A

G

G

V

V

W

W

G

T

T

Q

D

N

E

I

T

K

R

T

V

G

L

H

D

Q

V

V

A

A

R

N

Q

K

L

L

E

K

A

A

G

G

M

T

I

V

Y

W

V

I

N

N

D

D

W

Y

H

N

V

L

L

E

H

N

P

A

A

A

Y

A

P

P

F

F

G

G

G

G

Y

Y

K

K

Q

Q

S

S

G

G

L

I

G

G

R

R

E
|
E

G

L

G

G

P

S

N

Y

A

A

L

L

D

D

A

N

Y

Y

T

T

E

E

Q

V

K

K

Y

S

I

V

S

W

V

V

D

N

active site: N165 (= N155), K188 (= K178), E263 (= E253), C297 (= C287), E394 (= E388), E471 (= E465)
binding nicotinamide-adenine-dinucleotide: I161 (= I151), I162 (≠ V152), P163 (= P153), W164 (= W154), K188 (= K178), E191 (= E181), G221 (= G211), G225 (= G215), A226 (= A216), F239 (= F229), G241 (= G231), S242 (= S232), T245 (≠ V235), Y248 (≠ S238), L264 (= L254), C297 (= C287), Q344 (= Q334), R347 (= R337), E394 (= E388), F396 (= F390)

5l13A Structure of aldh2 in complex with 2p3 (see paper)
41% identity, 95% coverage: 7:482/501 of query aligns to 15:487/494 of 5l13A

query
sites
5l13A

Q

Q

N

I

F

F

I

I

N

N

G

N

A

E

W

W

T

H

D

D

-

A

-

V

N

S

G

R

Q

K

V

T

L

F

E

P

V

T

R

V

S

N

P

P

A

S

T

T

G

G

E

E

L

V

V

I

A

C

T

Q

V

V

A

A

K

E

G

G

G

D

A

K

A

E

E

D

I

V

D

D

A

K

A

A

V

V

A

K

A

A

A

A

K

R

A

A

A

A

H

F

A

Q

A

L

G

G

V

S

-

P

W

W

R

R

N

R

T

M

P

D

P

A

A

S

E

H

R

R

A

G

A

R

L

L

I

L

N

N

A

R

V

L

A

A

G

D

D

L

L

I

A

E

G

R

R

D

L

R

E

T

E

Y

L

L

A

A

A

A

L

L

Q

E

S

T

R

L

E

D

N

N

G

G

A

K

T

P

I

Y

R

V

V

I

T

S

G

Y

A

L

L

V

H

D

V

L

G

D

L

M

S

V

I

L

A

K

N

C

M

L

Q

R

F

Y

I

Y

A

A

A

G

Q

W

A

A

A

D

E

K

Y

Y

E

H

F

G

E

K

K

T

A

-

G

-

P

-

E

-

I

-

G

-

P

-

V

I

P

P

A

I

E

D

G

G

I

D

L

F

-

F

-

S

-

Y

-

T

R

R

R

H

E

E

P

P

L

V

G

G

V

V

V

C

G

G

A

Q

I

I

V

I

P

P

W

W

N
|
N

I
x
F

P

P

L

L

L

L

T
x
M

I

Q

V

A

W
|
W

K

K

V

L

T

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

T

V

V

V

V

V

L

M

K
|
K

P

V

D

A

E

E

H

Q

A

T

P

P

L

L

L

T

A

A

L

L

E

Y

L

V

A

A

K

N

A

L

F

I

E

K

A

E

A

A

G

G

L

F

P

P

A

P

G

G

V

V

L

V

N

N

V

I

V

V

V

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G

G

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F

G

G

H

P

D

T

A

A

G

G

A

A

R

A

L

I

S

A

Q

S

H

H

P

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D

D

V

V

R

D

K

K

I

V

G

A

F

F

T

T

G

G

S

S

T

T

E

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V

I

G

G

K

R

S

V

I

I

-

Q

L

V

G

A

A

A

S

G

A

S

D

S

N

N

M

L

K

K

R

R

V

V

T

T

L

L

E
|
E

L

L

G

G

G

G

K

K

G

S

P

P

N

N

I

I

L

I

L

M

D

S

D

D

A

A

D

D

L

M

D

D

V

W

A

A

I

V

D

E

G

Q

A

A

I

H

Y

F

A

A

C

L

M

F

A
x
F

N

N

N

Q

G

G

E

Q

A
x
C

C
|
C

E
x
C

A

A

G

G

T

S

R

R

L

T

L

F

V

V

P

Q

N

E

S

D

R

I

K

Y

D

D

E

E

I

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V

V

E

E

R

R

L

S

V

V

A

A

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R

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A

G

K

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M

R

K

V

I

V

G

G

N

N

P

P

L

F

D

D

P

S

A

K

T

T

D

E

I

Q

G

G

P

P

L

Q

I

V

T

D

A

E

D

T

Q

Q

R

F

D

K

R

K

V

I

L

L

A

G

H

Y

I

I

A

N

K

T

A

G

E

K

T

Q

Q

E

G

G

A

A

K

K

V

L

A

L

I

C

G

G

G

G

S

G

A

I

P

A

A

A

G

D

E

R

E

-

F

-

A

-

N

-

G

G

Y

Y

F

F

V

I

E

Q

P

P

T

T

V

V

L

F

T

G

D

D

V

V

T

Q

P

D

S

G

M

M

T

T

V

I

A

A

C

K

E

E

E
|
E

V

I

F

F

G

G

P

P

V

V

L

M

S

Q

V

I

L

L

G

K

Y

F

D

K

T

T

V

I

D

E

E

E

A

V

I

V

A

G

I

R

A

A

N

N

D

N

T

S

E

T

Y

Y

G

G

L

L

S

A

A

A

G

A

V

V

W

F

G

T

T

K

D

D

E

L

T

D

R

K

V

A

L

N

D

Y

V

L

A

S

R

Q

Q

A

L

L

E

Q

A

A

G

G

M

T

I

V

Y

W

V

V

N

N

D

C

W

Y

H
x
D

V

V

L
x
F

H

G

P

A

A

Q

Y

S

P

P

F

F

G

G

G

G

Y

Y

K

K

Q

M

S

S

G

G

L

S

G

G

R

R

E
|
E

G

L

G

G

P

E

N

Y

A

G

L

L

D

Q

A

A

Y

Y

T

T

E

E

Q

V

K

K

Y

T

I

V

S

T

V

V

active site: N163 (= N155), K186 (= K178), E262 (= E253), C296 (= C287), E393 (= E388), E470 (= E465)
binding 2,3,5-trimethyl-6-propyl-7H-furo[3,2-g][1]benzopyran-7-one: F164 (≠ I156), M168 (≠ T160), W171 (= W163), F290 (≠ A281), C295 (≠ A286), C296 (= C287), C297 (≠ E288), D451 (≠ H446), F453 (≠ L448)

4kwgA Crystal structure analysis of aldh2+aldib13 (see paper)
41% identity, 95% coverage: 7:482/501 of query aligns to 15:487/494 of 4kwgA

query
sites
4kwgA

Q

Q

N

I

F

F

I

I

N

N

G

N

A

E

W

W

T

H

D

D

-

A

-

V

N

S

G

R

Q

K

V

T

L

F

E

P

V

T

R

V

S

N

P

P

A

S

T

T

G

G

E

E

L

V

V

I

A

C

T

Q

V

V

A

A

K

E

G

G

G

D

A

K

A

E

E

D

I

V

D

D

A

K

A

A

V

V

A

K

A

A

A

A

K

R

A

A

A

A

H

F

A

Q

A

L

G

G

V

S

-

P

W

W

R

R

N

R

T

M

P

D

P

A

A

S

E

H

R

R

A

G

A

R

L

L

I

L

N

N

A

R

V

L

A

A

G

D

D

L

L

I

A

E

G

R

R

D

L

R

E

T

E

Y

L

L

A

A

A

A

L

L

Q

E

S

T

R

L

E

D

N

N

G

G

A

K

T

P

I

Y

R

V

V

I

T

S

G

Y

A

L

L

V

H

D

V

L

G

D

L

M

S

V

I

L

A

K

N

C

M

L

Q

R

F

Y

I

Y

A

A

A

G

Q

W

A

A

A

D

E

K

Y

Y

E

H

F

G

E

K

K

T

A

-

G

-

P

-

E

-

I

-

G

-

P

-

V

I

P

P

A

I

E

D

G

G

I

D

L

F

-

F

-

S

-

Y

-

T

R

R

R

H

E

E

P

P

L

V

G

G

V

V

V

C

G

G

A

Q

I

I

V

I

P

P

W

W

N
|
N

I
x
F

P

P

L

L

L

L

T
x
M

I

Q

V

A

W

W

K

K

V

L

T

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

T

V

V

V

V

V

L

M

K
|
K

P

V

D

A

E

E

H

Q

A

T

P

P

L

L

L

T

A

A

L

L

E

Y

L

V

A

A

K

N

A

L

F

I

E

K

A

E

A

A

G

G

L

F

P

P

A

P

G

G

V

V

L

V

N

N

V

I

V

V

V

P

G

G

E

F

G

G

H

P

D

T

A

A

G

G

A

A

R

A

L

I

S

A

Q

S

H

H

P

E

D

D

V

V

R

D

K

K

I

V

G

A

F

F

T

T

G

G

S

S

T

T

E

E

V

I

G

G

K

R

S

V

I

I

-

Q

L

V

G

A

A

A

S

G

A

S

D

S

N

N

M

L

K

K

R

R

V

V

T

T

L

L

E
|
E

L

L

G

G

G

G

K

K

G

S

P

P

N

N

I

I

L

I

L

M

D

S

D

D

A

A

D

D

L

M

D

D

V

W

A

A

I

V

D

E

G

Q

A

A

I

H

Y

F

A

A

C

L

M

F

A

F

N

N

N

Q

G

G

E

Q

A
x
C

C
|
C

E
x
C

A

A

G

G

T

S

R

R

L

T

L

F

V

V

P

Q

N

E

S

D

R

I

K

Y

D

D

E

E

I

F

V

V

E

E

R

R

L

S

V

V

A

A

R

R

V

A

G

K

T

S

M

R

K

V

I

V

G

G

N

N

P

P

L

F

D

D

P

S

A

K

T

T

D

E

I

Q

G

G

P

P

L

Q

I

V

T

D

A

E

D

T

Q

Q

R

F

D

K

R

K

V

I

L

L

A

G

H

Y

I

I

A

N

K

T

A

G

E

K

T

Q

Q

E

G

G

A

A

K

K

V

L

A

L

I

C

G

G

G

G

S

G

A

I

P

A

A

A

G

D

E

R

E

-

F

-

A

-

N

-

G

G

Y

Y

F

F

V

I

E

Q

P

P

T

T

V

V

L

F

T

G

D

D

V

V

T

Q

P

D

S

G

M

M

T

T

V

I

A

A

C

K

E

E

E
|
E

V

I

F

F

G

G

P

P

V

V

L

M

S

Q

V

I

L

L

G

K

Y

F

D

K

T

T

V

I

D

E

E

E

A

V

I

V

A

G

I

R

A

A

N

N

D

N

T

S

E

T

Y

Y

G

G

L

L

S

A

A

A

G

A

V

V

W

F

G

T

T

K

D

D

E

L

T

D

R

K

V

A

L

N

D

Y

V

L

A

S

R

Q

Q

A

L

L

E

Q

A

A

G

G

M

T

I

V

Y

W

V

V

N

N

D

C

W

Y

H
x
D

V

V

L
x
F

H

G

P

A

A

Q

Y

S

P

P

F

F

G

G

G

G

Y

Y

K

K

Q

M

S

S

G

G

L

S

G

G

R

R

E
|
E

G

L

G

G

P

E

N

Y

A

G

L

L

D

Q

A

A

Y

Y

T

T

E

E

Q

V

K

K

Y

T

I

V

S

T

V

V

active site: N163 (= N155), K186 (= K178), E262 (= E253), C296 (= C287), E393 (= E388), E470 (= E465)
binding 7-bromo-5-methyl-1H-indole-2,3-dione: F164 (≠ I156), M168 (≠ T160), C295 (≠ A286), C296 (= C287), C297 (≠ E288), D451 (≠ H446), F453 (≠ L448)

4kwfA Crystal structure analysis of aldh2+aldib33 (see paper)
41% identity, 95% coverage: 7:482/501 of query aligns to 15:487/494 of 4kwfA

query
sites
4kwfA

Q

Q

N

I

F

F

I

I

N

N

G

N

A

E

W

W

T

H

D

D

-

A

-

V

N

S

G

R

Q

K

V

T

L

F

E

P

V

T

R

V

S

N

P

P

A

S

T

T

G

G

E

E

L

V

V

I

A

C

T

Q

V

V

A

A

K

E

G

G

G

D

A

K

A

E

E

D

I

V

D

D

A

K

A

A

V

V

A

K

A

A

A

A

K

R

A

A

A

A

H

F

A

Q

A

L

G

G

V

S

-

P

W

W

R

R

N

R

T

M

P

D

P

A

A

S

E

H

R

R

A

G

A

R

L

L

I

L

N

N

A

R

V

L

A

A

G

D

D

L

L

I

A

E

G

R

R

D

L

R

E

T

E

Y

L

L

A

A

A

A

L

L

Q

E

S

T

R

L

E

D

N

N

G

G

A

K

T

P

I

Y

R

V

V

I

T

S

G

Y

A

L

L

V

H

D

V

L

G

D

L

M

S

V

I

L

A

K

N

C

M

L

Q

R

F

Y

I

Y

A

A

A

G

Q

W

A

A

A

D

E

K

Y

Y

E

H

F

G

E

K

K

T

A

-

G

-

P

-

E

-

I

-

G

-

P

-

V

I

P

P

A

I

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D

G

G

I

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F

-

F

-

S

-

Y

-

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R

R

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P

P

L

V

G

G

V

V

V

C

G

G

A

Q

I

I

V

I

P

P

W

W

N
|
N

I
x
F

P

P

L

L

L

L

T
x
M

I

Q

V

A

W
|
W

K

K

V

L

T

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

T

V

V

V

V

V

L

M

K
|
K

P

V

D

A

E

E

H

Q

A

T

P

P

L

L

L

T

A

A

L

L

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Y

L

V

A

A

K

N

A

L

F

I

E

K

A

E

A

A

G

G

L

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P

P

A

P

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G

V

V

L

V

N

N

V

I

V

V

V

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G

G

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F

G

G

H

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T

A

A

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G

A

A

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A

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H

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D

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V

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K

K

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F

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G

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S

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G

G

K

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S

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I

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-

Q

L

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A

A

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G

A

S

D

S

N

N

M

L

K

K

R

R

V

V

T

T

L

L

E
|
E

L

L

G

G

G

G

K

K

G

S

P

P

N

N

I

I

L

I

L

M

D

S

D

D

A

A

D

D

L

M

D

D

V

W

A

A

I

V

D

E

G

Q

A

A

I

H

Y

F

A

A

C

L

M

F

A

F

N

N

N

Q

G

G

E

Q

A
x
C

C
|
C

E
x
C

A

A

G

G

T

S

R

R

L

T

L

F

V

V

P

Q

N

E

S

D

R

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Y

D

D

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V

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V

V

A

A

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R

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A

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K

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M

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I

V

G

G

N

N

P

P

L

F

D

D

P

S

A

K

T

T

D

E

I

Q

G

G

P

P

L

Q

I

V

T

D

A

E

D

T

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Q

R

F

D

K

R

K

V

I

L

L

A

G

H

Y

I

I

A

N

K

T

A

G

E

K

T

Q

Q

E

G

G

A

A

K

K

V

L

A

L

I

C

G

G

G

G

S

G

A

I

P

A

A

A

G

D

E

R

E

-

F

-

A

-

N

-

G

G

Y

Y

F

F

V

I

E

Q

P

P

T

T

V

V

L

F

T

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D

D

V

V

T

Q

P

D

S

G

M

M

T

T

V

I

A

A

C

K

E

E

E
|
E

V

I

F

F

G

G

P

P

V

V

L

M

S

Q

V

I

L

L

G

K

Y

F

D

K

T

T

V

I

D

E

E

E

A

V

I

V

A

G

I

R

A

A

N

N

D

N

T

S

E

T

Y

Y

G

G

L

L

S

A

A

A

G

A

V

V

W

F

G

T

T

K

D

D

E

L

T

D

R

K

V

A

L

N

D

Y

V

L

A

S

R

Q

Q

A

L

L

E

Q

A

A

G

G

M

T

I

V

Y

W

V

V

N

N

D

C

W

Y

H
x
D

V

V

L
x
F

H

G

P

A

A

Q

Y

S

P

P

F
|
F

G

G

G

G

Y

Y

K

K

Q

M

S

S

G

G

L

S

G

G

R

R

E
|
E

G

L

G

G

P

E

N

Y

A

G

L

L

D

Q

A

A

Y

Y

T

T

E

E

Q

V

K

K

Y

T

I

V

S

T

V

V

active site: N163 (= N155), K186 (= K178), E262 (= E253), C296 (= C287), E393 (= E388), E470 (= E465)
binding 1-benzyl-1H-indole-2,3-dione: F164 (≠ I156), M168 (≠ T160), W171 (= W163), E262 (= E253), C295 (≠ A286), C296 (= C287), C297 (≠ E288), D451 (≠ H446), F453 (≠ L448), F459 (= F454)

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)
41% identity, 95% coverage: 7:482/501 of query aligns to 15:487/494 of 3sz9A

query
sites
3sz9A

Q

Q

N

I

F

F

I

I

N

N

G

N

A

E

W

W

T

H

D

D

-

A

-

V

N

S

G

R

Q

K

V

T

L

F

E

P

V

T

R

V

S

N

P

P

A

S

T

T

G

G

E

E

L

V

V

I

A

C

T

Q

V

V

A

A

K

E

G

G

G

D

A

K

A

E

E

D

I

V

D

D

A

K

A

A

V

V

A

K

A

A

A

A

K

R

A

A

A

A

H

F

A

Q

A

L

G

G

V

S

-

P

W

W

R

R

N

R

T

M

P

D

P

A

A

S

E

H

R

R

A

G

A

R

L

L

I

L

N

N

A

R

V

L

A

A

G

D

D

L

L

I

A

E

G

R

R

D

L

R

E

T

E

Y

L

L

A

A

A

A

L

L

Q

E

S

T

R

L

E

D

N

N

G

G

A

K

T

P

I

Y

R

V

V

I

T

S

G

Y

A

L

L

V

H

D

V

L

G

D

L

M

S

V

I

L

A

K

N

C

M

L

Q

R

F

Y

I

Y

A

A

A

G

Q

W

A

A

A

D

E

K

Y

Y

E

H

F

G

E

K

K

T

A

-

G

-

P

-

E

-

I

-

G

-

P

-

V

I

P

P

A

I

E

D

G

G

I

D

L

F

-

F

-

S

-

Y

-

T

R

R

R

H

E

E

P

P

L

V

G

G

V

V

V

C

G

G

A

Q

I

I

V

I

P

P

W

W

N
|
N

I
x
F

P

P

L

L

L

L

T

M

I

Q

V

A

W

W

K

K

V

L

T

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

T

V

V

V

V

V

L

M

K
|
K

P

V

D

A

E

E

H

Q

A

T

P

P

L

L

L

T

A

A

L

L

E

Y

L

V

A

A

K

N

A

L

F

I

E

K

A

E

A

A

G

G

L

F

P

P

A

P

G

G

V

V

L

V

N

N

V

I

V

V

V

P

G

G

E

F

G

G

H

P

D

T

A

A

G

G

A

A

R

A

L

I

S

A

Q

S

H

H

P

E

D

D

V

V

R

D

K

K

I

V

G

A

F

F

T

T

G

G

S

S

T

T

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E

V

I

G

G

K

R

S

V

I

I

-

Q

L

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G

A

A

A

S

G

A

S

D

S

N

N

M

L

K

K

R

R

V

V

T

T

L

L

E
|
E

L

L

G

G

G

G

K

K

G

S

P

P

N

N

I

I

L

I

L

M

D

S

D

D

A

A

D

D

L

M

D

D

V

W

A

A

I

V

D

E

G

Q

A

A

I

H

Y

F

A

A

C

L

M

F

A

F

N

N

N

Q

G

G

E

Q

A
x
C

C
|
C

E

C

A

A

G

G

T

S

R

R

L

T

L

F

V

V

P

Q

N

E

S

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D

D

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V

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V

A

A

R

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M

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I

V

G

G

N

N

P

P

L

F

D

D

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S

A

K

T

T

D

E

I

Q

G

G

P

P

L

Q

I

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T

D

A

E

D

T

Q

Q

R

F

D

K

R

K

V

I

L

L

A

G

H

Y

I

I

A

N

K

T

A

G

E

K

T

Q

Q

E

G

G

A

A

K

K

V

L

A

L

I

C

G

G

G

G

S

G

A

I

P

A

A

A

G

D

E

R

E

-

F

-

A

-

N

-

G

G

Y

Y

F

F

V

I

E

Q

P

P

T

T

V

V

L

F

T

G

D

D

V

V

T

Q

P

D

S

G

M

M

T

T

V

I

A

A

C

K

E

E

E
|
E

V

I

F

F

G

G

P

P

V

V

L

M

S

Q

V

I

L

L

G

K

Y

F

D

K

T

T

V

I

D

E

E

E

A

V

I

V

A

G

I

R

A

A

N

N

D

N

T

S

E

T

Y

Y

G

G

L

L

S

A

A

A

G

A

V

V

W

F

G

T

T

K

D

D

E

L

T

D

R

K

V

A

L

N

D

Y

V

L

A

S

R

Q

Q

A

L

L

E

Q

A

A

G

G

M

T

I

V

Y

W

V

V

N

N

D

C

W

Y

H
x
D

V

V

L
x
F

H

G

P

A

A

Q

Y

S

P

P

F
|
F

G

G

G

G

Y

Y

K

K

Q

M

S

S

G

G

L

S

G

G

R

R

E
|
E

G

L

G

G

P

E

N

Y

A

G

L

L

D

Q

A

A

Y

Y

T

T

E

E

Q

V

K

K

Y

T

I

V

S

T

V

V

active site: N163 (= N155), K186 (= K178), E262 (= E253), C296 (= C287), E393 (= E388), E470 (= E465)
binding 1-(4-ethylphenyl)propan-1-one: F164 (≠ I156), C295 (≠ A286), C296 (= C287), D451 (≠ H446), F453 (≠ L448), F459 (= F454)

3injA Human mitochondrial aldehyde dehydrogenase complexed with agonist alda-1 (see paper)
41% identity, 95% coverage: 7:482/501 of query aligns to 15:487/494 of 3injA

query
sites
3injA

Q

Q

N

I

F

F

I

I

N

N

G

N

A

E

W

W

T

H

D

D

-

A

-

V

N

S

G

R

Q

K

V

T

L

F

E

P

V

T

R

V

S

N

P

P

A

S

T

T

G

G

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E

L

V

V

I

A

C

T

Q

V

V

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A

K

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G

G

G

D

A

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A

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D

D

A

K

A

A

V

V

A

K

A

A

A

A

K

R

A

A

A

A

H

F

A

Q

A

L

G

G

V

S

-

P

W

W

R

R

N

R

T

M

P

D

P

A

A

S

E

H

R

R

A

G

A

R

L

L

I

L

N

N

A

R

V

L

A

A

G

D

D

L

L

I

A

E

G

R

R

D

L

R

E

T

E

Y

L

L

A

A

A

A

L

L

Q

E

S

T

R

L

E

D

N

N

G

G

A

K

T

P

I

Y

R

V

V

I

T

S

G

Y

A

L

L

V

H

D

V

L

G

D

L
x
M

S

V

I

L

A

K

N

C

M

L

Q

R

F

Y

I

Y

A

A

A

G

Q

W

A

A

A

D

E

K

Y

Y

E

H

F

G

E

K

K

T

A

-

G

-

P

-

E

-

I

-

G

-

P

-

V

I

P

P

A

I

E

D

G

G

I

D

L

F

-

F

-

S

-

Y

-

T

R

R

R

H

E

E

P

P

L

V

G

G

V

V

V

C

G

G

A

Q

I

I

V

I

P

P

W

W

N
|
N

I
x
F

P

P

L

L

L
|
L

T

M

I

Q

V

A

W

W

K

K

V

L

T

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

T

V

V

V

V

V

L

M

K
|
K

P

V

D

A

E

E

H

Q

A

T

P

P

L

L

L

T

A

A

L

L

E

Y

L

V

A

A

K

N

A

L

F

I

E

K

A

E

A

A

G

G

L

F

P

P

A

P

G

G

V

V

L

V

N

N

V

I

V

V

V

P

G

G

E

F

G

G

H

P

D

T

A

A

G

G

A

A

R

A

L

I

S

A

Q

S

H

H

P

E

D

D

V

V

R

D

K

K

I

V

G

A

F

F

T

T

G

G

S

S

T

T

E

E

V

I

G

G

K

R

S

V

I

I

-

Q

L

V

G

A

A

A

S

G

A

S

D

S

N

N

M

L

K

K

R

R

V

V

T

T

L

L

E
|
E

L

L

G

G

G

G

K

K

G

S

P

P

N

N

I

I

L

I

L

M

D

S

D

D

A

A

D

D

L

M

D

D

V

W

A

A

I

V

D

E

G

Q

A

A

I

H

Y
x
F

A

A

C

L

M

F

A
x
F

N

N

N

Q

G

G

E

Q

A

C

C
|
C

E

C

A

A

G

G

T

S

R

R

L

T

L

F

V

V

P

Q

N

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D

D

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V

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V

V

A

A

R

R

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A

G

K

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M

R

K

V

I

V

G

G

N

N

P

P

L

F

D

D

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A

K

T

T

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I

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G

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R

K

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I

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L

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N

K

T

A

G

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K

T

Q

Q

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G

G

A

A

K

K

V

L

A

L

I

C

G

G

G

G

S

G

A

I

P

A

A

A

G

D

E

R

E

-

F

-

A

-

N

-

G

G

Y

Y

F

F

V

I

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P

P

T

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V

V

L

F

T

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D

D

V

V

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M

M

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A

C

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E

E

E
|
E

V

I

F

F

G

G

P

P

V

V

L

M

S

Q

V

I

L

L

G

K

Y

F

D

K

T

T

V

I

D

E

E

E

A

V

I

V

A

G

I

R

A

A

N

N

D

N

T

S

E

T

Y

Y

G

G

L

L

S

A

A

A

G

A

V

V

W

F

G

T

T

K

D

D

E

L

T

D

R

K

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A

L

N

D

Y

V

L

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S

R

Q

Q

A

L

L

E

Q

A

A

G

G

M

T

I

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Y

W

V

V

N

N

D

C

W

Y

H
x
D

V

V

L
x
F

H

G

P

A

A

Q

Y

S

P

P

F

F

G

G

G

G

Y

Y

K

K

Q

M

S

S

G

G

L

S

G

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R

R

E
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E

G

L

G

G

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E

N

Y

A

G

L

L

D

Q

A

A

Y

Y

T

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E

E

Q

V

K

K

Y

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I

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T

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V

active site: N163 (= N155), K186 (= K178), E262 (= E253), C296 (= C287), E393 (= E388), E470 (= E465)
binding N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide: M118 (≠ L107), F164 (≠ I156), L167 (= L159), F286 (≠ Y277), F290 (≠ A281), D451 (≠ H446), F453 (≠ L448)

2vleA The structure of daidzin, a naturally occurring anti alcohol- addiction agent, in complex with human mitochondrial aldehyde dehydrogenase (see paper)
41% identity, 95% coverage: 7:482/501 of query aligns to 15:487/494 of 2vleA

query
sites
2vleA

Q

Q

N

I

F

F

I

I

N

N

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N

A

E

W

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T

H

D

D

-

A

-

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S

N

P

P

A

S

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G

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E

L

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A

A

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E

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D

A

K

A

E

E

D

I

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D

D

A

K

A

A

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A

K

A

A

A

A

K

R

A

A

A

A

H

F

A

Q

A

L

G

G

V

S

-

P

W

W

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N

R

T

M

P

D

P

A

A

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E

H

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R

A

G

A

R

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L

I

L

N

N

A

R

V

L

A

A

G

D

D

L

L

I

A

E

G

R

R

D

L

R

E

T

E

Y

L

L

A

A

A

A

L

L

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E

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T

R

L

E

D

N

N

G

G

A

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T

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I

Y

R

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G

Y

A

L

L

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H

D

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D

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x
M

S

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A

K

N

C

M

L

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R

F

Y

I

Y

A

A

A

G

Q

W

A

A

A

D

E

K

Y

Y

E

H

F

G

E

K

K

T

A

-

G

-

P

-

E

-

I

-

G

-

P

-

V

I

P

P

A

I

E

D

G

G

I

D

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F

-

F

-

S

-

Y

-

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E

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P

L

V

G

G

V

V

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C

G

G

A

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I

V

I

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W

N
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N

I
x
F

P

P

L

L

L

L

T
x
M

I

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A

W
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W

K

K

V

L

T

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

T

V

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M

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K

P

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A

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A

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P

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T

A

A

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Y

L

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A

A

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N

A

L

F

I

E

K

A

E

A

A

G

G

L

F

P

P

A

P

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G

V

V

L

V

N

N

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I

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P

G

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E

F

G

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H

P

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T

A

A

G

G

A

A

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E

D

D

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R

D

K

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S

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I

I

-

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G

A

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N

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L

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E
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E

L

L

G

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P

N

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D

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x
F

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A

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M

F

A
x
F

N

N

N

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G

G

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x
C

C
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C

E

C

A

A

G

G

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V

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E

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D

D

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E

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A

A

R

R

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G

N

N

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A

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-

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-

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-

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G

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Y

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F

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V

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T

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D

D

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E

E

E
|
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V

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F

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D

K

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E

E

A

V

I

V

A

G

I

R

A

A

N

N

D

N

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T

Y

Y

G

G

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A

A

A

G

A

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D

D

E

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K

V

A

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N

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A

A

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D

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x
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F

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G

G

G

Y

Y

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K

Q

M

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E
|
E

G

L

G

G

P

E

N

Y

A

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L

L

D

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A

A

Y

Y

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E

E

Q

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K

Y

T

I

V

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T

V

V

active site: N163 (= N155), K186 (= K178), E262 (= E253), C296 (= C287), E393 (= E388), E470 (= E465)
binding daidzin: M118 (≠ L107), F164 (≠ I156), M168 (≠ T160), W171 (= W163), F286 (≠ Y277), F290 (≠ A281), C295 (≠ A286), C296 (= C287), D451 (≠ H446), V452 (= V447), F453 (≠ L448)

1o01B Human mitochondrial aldehyde dehydrogenase complexed with crotonaldehyde, NAD(h) and mg2+ (see paper)
41% identity, 95% coverage: 7:482/501 of query aligns to 15:487/494 of 1o01B

query
sites
1o01B

Q

Q

N

I

F

F

I

I

N

N

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N

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E

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W

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H

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D

-

A

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A

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D

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A

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A

A

A

A

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A

A

A

A

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F

A

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A

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-

P

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W

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R

T

M

P

D

P

A

A

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E

H

R

R

A

G

A

R

L

L

I

L

N

N

A

R

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L

A

A

G

D

D

L

L

I

A

E

G

R

R

D

L

R

E

T

E

Y

L

L

A

A

A

A

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L

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E

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T

R

L

E

D

N

N

G

G

A

K

T

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I

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Y

A

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W

A

A

A

D

E

K

Y

Y

E

H

F

G

E

K

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T

A

-

G

-

P

-

E

-

I

-

G

-

P

-

V

I

P

P

A

I

E

D

G

G

I

D

L

F

-

F

-

S

-

Y

-

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E

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G

G

V

V

V

C

G

G

A

Q

I
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I

V
x
I

P
|
P

W
|
W

N
|
N

I

F

P

P

L

L

L

L

T

M

I

Q

V

A

W

W

K

K

V

L

T

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P

P

A

A

L