SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing GFF3202 FitnessBrowser__Marino:GFF3202 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)
67% identity, 94% coverage: 32:533/533 of query aligns to 11:512/512 of P37685

query
sites
P37685

Q

K

P

P

G

G

K

E

D

Y

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G

S

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E

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A

A

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Y

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K

K

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E

K

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D

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N

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F

F

R197 (≠ E218) mutation to E: Less than 10% of wild-type acetaldehyde dehydrogenase activity.

4o6rA Crystal structure of a putative aldehyde dehydrogenase from burkholderia cenocepacia
42% identity, 90% coverage: 49:528/533 of query aligns to 7:482/489 of 4o6rA

query
sites
4o6rA

Y

F

I

I

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D

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G

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F

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A

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E

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A

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G

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I
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I

I
x
V

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W

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N

F

F

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P

I

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W

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K

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A

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G

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K

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E

A

A

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E

H

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D

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N

active site: N150 (= N192), K173 (= K215), E248 (= E289), C282 (= C328), E383 (= E429), E460 (= E506)
binding adenosine monophosphate: I146 (= I188), V147 (≠ I189), K173 (= K215), G206 (= G247), G210 (= G251), Q211 (= Q252), F224 (= F265), G226 (= G267), S227 (= S268), T230 (≠ V271), R233 (≠ H274)

P20000 Aldehyde dehydrogenase, mitochondrial; ALDH class 2; ALDH-E2; ALDHI; EC 1.2.1.3 from Bos taurus (Bovine) (see 2 papers)
43% identity, 89% coverage: 49:521/533 of query aligns to 43:511/520 of P20000

query
sites
P20000

Y

F

I

I

G

N

G

N

E

E

W

W

V

H

A

D

P

A

V

V

K

S

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K

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F

F

E

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E

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D

D

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A

A

A

A

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A

A

A

-

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-

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-

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A

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Y

L

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A

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A

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D

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P

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W

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F

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M

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A

A

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W

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K

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E

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A

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G
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-

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A

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A

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-

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E
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L

L

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K

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P

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A

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K

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L

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Q

Q

G

G

E

Q

V

C

C

C

T

C

C

A

P

G

S

S

R

R

A

T

L

F

V

V

Q

Q

E

E

D

D

M

I

F

Y

E

A

E

E

F

F

M

V

Q

E

K

R

V

S

V

V

Q

A

R

R

T

A

K

K

S

S

I

R

K

V

R

V

G

G

N

N

P

P

L

F

D

D

T

S

D

R

V

T

Q

E

V

Q

G

G

A

P

Q

Q

A

V

S

D

K

E

E

T

Q

Q

F

F

D

K

K

K

I

V

M

L

S

G

Y

Y

L

I

A

K

I

S

G

G

K

K

E

E

E

E

G

G

A

A

V

K

V

L

L

L

T

C

G

G

G

G

D

G

R

A

E

A

H

A

L

-

D

-

E

-

E

-

F

-

N

D

N

R

G

G

F

Y

Y

F

I

I

Q

Q

P

P

T

T

L

V

F

F

K

-

G

G

D

D

-

V

-

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

V

M

G

Q

V

I

T

L

T

K

F

F

K

K

T

S

E

M

E

E

E

E

A

V

L

V

A

G

I

R

A

A

N

N

D

N

T

S

E

K

F

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

T

T

R

K

D

D

T

L

N

D

L

K

A

A

Y

N

R

Y

M

L

G

S

R

Q

N

A

I

L

Q

Q

A

A

G

G

R

T

V

V

W

W

M

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

L

S

S

G

G

V

S

G

G

R

R

E

E

T

L

H

G

K

E

M

Y

A

G

L

L

E

Q

H

A

Y

Y

Q

T

Q

E

T

V

K

K

C

T

M

V

IPW 186:188 (= IPW 189:191) binding NAD(+)
N189 (= N192) Transition state stabilizer
KVAE 212:215 (≠ KPAE 215:218) binding NAD(+)
G245 (= G247) binding NAD(+)
GSTEVG 265:270 (≠ GSTPVG 267:272) binding NAD(+)
E288 (= E289) binding NAD(+)
EIF 419:421 (= EIF 429:431) binding NAD(+)

Sites not aligning to the query:

1:21 modified: transit peptide, Mitochondrion

5l13A Structure of aldh2 in complex with 2p3 (see paper)
43% identity, 89% coverage: 49:521/533 of query aligns to 17:485/494 of 5l13A

query
sites
5l13A

Y

F

I

I

G

N

G

N

E

E

W

W

V

H

A

D

P

A

V

V

K

S

G

R

Q

K

Y

T

F

F

E

P

N

T

I

V

T

N

P

P

V

S

T

T

G

G

N

E

V

V

I

I

C

C

E

Q

I

V

P

A

R

E

S

G

S

D

A

K

E

E

D

D

I

V

D

D

L

K

A

A

L

V

D

K

A

A

A

A

H

R

K

A

A

A

-

F

-

Q

-

L

A

G

P

S

A

P

W

W

G

R

K

R

T

M

S

D

P

A

T

S

E

H

R

R

S

G

N

R

I

L

L

L

L

N

K

R

I

L

A

A

D

D

R

L

I

I

E

E

A

R

N

D

L

R

E

T

K

Y

L

L

A

A

V

A

A

L

E

E

T

T

W

L

D

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

I

L

P

D

L

M

A

V

A

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

L

A

R

D

A

K

Q

Y

E

H

G

G

H

K

M

T

G

I

E

P

I

I

D

D

H

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

A

A

W
|
W

K

K

L

L

G

G

P

P

C

A

L

L

A

A

A

T

G

G

N

N

C

V

T

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

I

L

I

I

G

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

I

P

E

T

A

A

G

G

Q

A

A

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

P

E

V

I

G

G

S

R

H

V

I

I

-

Q

L

V

K

A

C

A

A

G

A

S

E

S

N

N

I

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

S

S

D

D

V

A

M

D

K

-

A

-

E

-

P

-

E

-

F

-

I

M

D

D

K

W

C

A

V

V

E

E

G

Q

L

A

V

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

A

T

L

F

V

V

Q

Q

E

E

D

D

M

I

F

Y

E

D

E

E

F

F

M

V

Q

E

K

R

V

S

V

V

Q

A

R

R

T

A

K

K

S

S

I

R

K

V

R

V

G

G

N

N

P

P

L

F

D

D

T

S

D

K

V

T

Q

E

V

Q

G

G

A

P

Q

Q

A

V

S

D

K

E

E

T

Q

Q

F

F

D

K

K

K

I

I

M

L

S

G

Y

Y

L

I

A

N

I

T

G

G

K

K

E

Q

E

E

G

G

A

A

V

K

V

L

L

L

T

C

G

G

G

G

D

G

R

I

E

A

H

A

L

-

D

-

E

-

E

-

F

-

N

D

N

R

G

G

F

Y

Y

F

I

I

Q

Q

P

P

T

T

L

V

F

F

K

-

G

G

D

D

-

V

-

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

V

M

G

Q

V

I

T

L

T

K

F

F

K

K

T

T

E

I

E

E

E

E

A

V

L

V

A

G

I

R

A

A

N

N

D

N

T

S

E

T

F

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

T

T

R

K

D

D

T

L

N

D

L

K

A

A

Y

N

R

Y

M

L

G

S

R

Q

N

A

I

L

Q

Q

A

A

G

G

R

T

V

V

W

W

M

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

V

S

G

G

R

R

E
|
E

T

L

H

G

K

E

M

Y

A

G

L

L

E

Q

H

A

Y

Y

Q

T

Q

E

T

V

K

K

C

T

M

V

active site: N163 (= N192), K186 (= K215), E262 (= E289), C296 (= C328), E393 (= E429), E470 (= E506)
binding 2,3,5-trimethyl-6-propyl-7H-furo[3,2-g][1]benzopyran-7-one: F164 (= F193), M168 (= M197), W171 (= W200), F290 (= F322), C295 (≠ V327), C296 (= C328), C297 (≠ T329), D451 (≠ H487), F453 (≠ Y489)

4kwgA Crystal structure analysis of aldh2+aldib13 (see paper)
43% identity, 89% coverage: 49:521/533 of query aligns to 17:485/494 of 4kwgA

query
sites
4kwgA

Y

F

I

I

G

N

G

N

E

E

W

W

V

H

A

D

P

A

V

V

K

S

G

R

Q

K

Y

T

F

F

E

P

N

T

I

V

T

N

P

P

V

S

T

T

G

G

N

E

V

V

I

I

C

C

E

Q

I

V

P

A

R

E

S

G

S

D

A

K

E

E

D

D

I

V

D

D

L

K

A

A

L

V

D

K

A

A

A

A

H

R

K

A

A

A

-

F

-

Q

-

L

A

G

P

S

A

P

W

W

G

R

K

R

T

M

S

D

P

A

T

S

E

H

R

R

S

G

N

R

I

L

L

L

L

N

K

R

I

L

A

A

D

D

R

L

I

I

E

E

A

R

N

D

L

R

E

T

K

Y

L

L

A

A

V

A

A

L

E

E

T

T

W

L

D

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

I

L

P

D

L

M

A

V

A

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

L

A

R

D

A

K

Q

Y

E

H

G

G

H

K

M

T

G

I

E

P

I

I

D

D

H

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

A

A

W

W

K

K

L

L

G

G

P

P

C

A

L

L

A

A

A

T

G

G

N

N

C

V

T

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

I

L

I

I

G

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

I

P

E

T

A

A

G

G

Q

A

A

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

P

E

V

I

G

G

S

R

H

V

I

I

-

Q

L

V

K

A

C

A

A

G

A

S

E

S

N

N

I

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

S

S

D

D

V

A

M

D

K

-

A

-

E

-

P

-

E

-

F

-

I

M

D

D

K

W

C

A

V

V

E

E

G

Q

L

A

V

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

A

T

L

F

V

V

Q

Q

E

E

D

D

M

I

F

Y

E

D

E

E

F

F

M

V

Q

E

K

R

V

S

V

V

Q

A

R

R

T

A

K

K

S

S

I

R

K

V

R

V

G

G

N

N

P

P

L

F

D

D

T

S

D

K

V

T

Q

E

V

Q

G

G

A

P

Q

Q

A

V

S

D

K

E

E

T

Q

Q

F

F

D

K

K

K

I

I

M

L

S

G

Y

Y

L

I

A

N

I

T

G

G

K

K

E

Q

E

E

G

G

A

A

V

K

V

L

L

L

T

C

G

G

G

G

D

G

R

I

E

A

H

A

L

-

D

-

E

-

E

-

F

-

N

D

N

R

G

G

F

Y

Y

F

I

I

Q

Q

P

P

T

T

L

V

F

F

K

-

G

G

D

D

-

V

-

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

V

M

G

Q

V

I

T

L

T

K

F

F

K

K

T

T

E

I

E

E

E

E

A

V

L

V

A

G

I

R

A

A

N

N

D

N

T

S

E

T

F

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

T

T

R

K

D

D

T

L

N

D

L

K

A

A

Y

N

R

Y

M

L

G

S

R

Q

N

A

I

L

Q

Q

A

A

G

G

R

T

V

V

W

W

M

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

V

S

G

G

R

R

E
|
E

T

L

H

G

K

E

M

Y

A

G

L

L

E

Q

H

A

Y

Y

Q

T

Q

E

T

V

K

K

C

T

M

V

active site: N163 (= N192), K186 (= K215), E262 (= E289), C296 (= C328), E393 (= E429), E470 (= E506)
binding 7-bromo-5-methyl-1H-indole-2,3-dione: F164 (= F193), M168 (= M197), C295 (≠ V327), C296 (= C328), C297 (≠ T329), D451 (≠ H487), F453 (≠ Y489)

4kwfA Crystal structure analysis of aldh2+aldib33 (see paper)
43% identity, 89% coverage: 49:521/533 of query aligns to 17:485/494 of 4kwfA

query
sites
4kwfA

Y

F

I

I

G

N

G

N

E

E

W

W

V

H

A

D

P

A

V

V

K

S

G

R

Q

K

Y

T

F

F

E

P

N

T

I

V

T

N

P

P

V

S

T

T

G

G

N

E

V

V

I

I

C

C

E

Q

I

V

P

A

R

E

S

G

S

D

A

K

E

E

D

D

I

V

D

D

L

K

A

A

L

V

D

K

A

A

A

A

H

R

K

A

A

A

-

F

-

Q

-

L

A

G

P

S

A

P

W

W

G

R

K

R

T

M

S

D

P

A

T

S

E

H

R

R

S

G

N

R

I

L

L

L

L

N

K

R

I

L

A

A

D

D

R

L

I

I

E

E

A

R

N

D

L

R

E

T

K

Y

L

L

A

A

V

A

A

L

E

E

T

T

W

L

D

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

I

L

P

D

L

M

A

V

A

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

L

A

R

D

A

K

Q

Y

E

H

G

G

H

K

M

T

G

I

E

P

I

I

D

D

H

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

A

A

W
|
W

K

K

L

L

G

G

P

P

C

A

L

L

A

A

A

T

G

G

N

N

C

V

T

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

I

L

I

I

G

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

I

P

E

T

A

A

G

G

Q

A

A

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

P

E

V

I

G

G

S

R

H

V

I

I

-

Q

L

V

K

A

C

A

A

G

A

S

E

S

N

N

I

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

S

S

D

D

V

A

M

D

K

-

A

-

E

-

P

-

E

-

F

-

I

M

D

D

K

W

C

A

V

V

E

E

G

Q

L

A

V

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

A

T

L

F

V

V

Q

Q

E

E

D

D

M

I

F

Y

E

D

E

E

F

F

M

V

Q

E

K

R

V

S

V

V

Q

A

R

R

T

A

K

K

S

S

I

R

K

V

R

V

G

G

N

N

P

P

L

F

D

D

T

S

D

K

V

T

Q

E

V

Q

G

G

A

P

Q

Q

A

V

S

D

K

E

E

T

Q

Q

F

F

D

K

K

K

I

I

M

L

S

G

Y

Y

L

I

A

N

I

T

G

G

K

K

E

Q

E

E

G

G

A

A

V

K

V

L

L

L

T

C

G

G

G

G

D

G

R

I

E

A

H

A

L

-

D

-

E

-

E

-

F

-

N

D

N

R

G

G

F

Y

Y

F

I

I

Q

Q

P

P

T

T

L

V

F

F

K

-

G

G

D

D

-

V

-

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

V

M

G

Q

V

I

T

L

T

K

F

F

K

K

T

T

E

I

E

E

E

E

A

V

L

V

A

G

I

R

A

A

N

N

D

N

T

S

E

T

F

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

T

T

R

K

D

D

T

L

N

D

L

K

A

A

Y

N

R

Y

M

L

G

S

R

Q

N

A

I

L

Q

Q

A

A

G

G

R

T

V

V

W

W

M

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

V

S

G

G

R

R

E
|
E

T

L

H

G

K

E

M

Y

A

G

L

L

E

Q

H

A

Y

Y

Q

T

Q

E

T

V

K

K

C

T

M

V

active site: N163 (= N192), K186 (= K215), E262 (= E289), C296 (= C328), E393 (= E429), E470 (= E506)
binding 1-benzyl-1H-indole-2,3-dione: F164 (= F193), M168 (= M197), W171 (= W200), E262 (= E289), C295 (≠ V327), C296 (= C328), C297 (≠ T329), D451 (≠ H487), F453 (≠ Y489), F459 (= F495)

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, 89% coverage: 49:521/533 of query aligns to 17:485/494 of 3sz9A

query
sites
3sz9A

Y

F

I

I

G

N

G

N

E

E

W

W

V

H

A

D

P

A

V

V

K

S

G

R

Q

K

Y

T

F

F

E

P

N

T

I

V

T

N

P

P

V

S

T

T

G

G

N

E

V

V

I

I

C

C

E

Q

I

V

P

A

R

E

S

G

S

D

A

K

E

E

D

D

I

V

D

D

L

K

A

A

L

V

D

K

A

A

A

A

H

R

K

A

A

A

-

F

-

Q

-

L

A

G

P

S

A

P

W

W

G

R

K

R

T

M

S

D

P

A

T

S

E

H

R

R

S

G

N

R

I

L

L

L

L

N

K

R

I

L

A

A

D

D

R

L

I

I

E

E

A

R

N

D

L

R

E

T

K

Y

L

L

A

A

V

A

A

L

E

E

T

T

W

L

D

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

I

L

P

D

L

M

A

V

A

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

L

A

R

D

A

K

Q

Y

E

H

G

G

H

K

M

T

G

I

E

P

I

I

D

D

H

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

A

A

W

W

K

K

L

L

G

G

P

P

C

A

L

L

A

A

A

T

G

G

N

N

C

V

T

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

I

L

I

I

G

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

I

P

E

T

A

A

G

G

Q

A

A

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

P

E

V

I

G

G

S

R

H

V

I

I

-

Q

L

V

K

A

C

A

A

G

A

S

E

S

N

N

I

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

S

S

D

D

V

A

M

D

K

-

A

-

E

-

P

-

E

-

F

-

I

M

D

D

K

W

C

A

V

V

E

E

G

Q

L

A

V

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

A

T

L

F

V

V

Q

Q

E

E

D

D

M

I

F

Y

E

D

E

E

F

F

M

V

Q

E

K

R

V

S

V

V

Q

A

R

R

T

A

K

K

S

S

I

R

K

V

R

V

G

G

N

N

P

P

L

F

D

D

T

S

D

K

V

T

Q

E

V

Q

G

G

A

P

Q

Q

A

V

S

D

K

E

E

T

Q

Q

F

F

D

K

K

K

I

I

M

L

S

G

Y

Y

L

I

A

N

I

T

G

G

K

K

E

Q

E

E

G

G

A

A

V

K

V

L

L

L

T

C

G

G

G

G

D

G

R

I

E

A

H

A

L

-

D

-

E

-

E

-

F

-

N

D

N

R

G

G

F

Y

Y

F

I

I

Q

Q

P

P

T

T

L

V

F

F

K

-

G

G

D

D

-

V

-

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

V

M

G

Q

V

I

T

L

T

K

F

F

K

K

T

T

E

I

E

E

E

E

A

V

L

V

A

G

I

R

A

A

N

N

D

N

T

S

E

T

F

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

T

T

R

K

D

D

T

L

N

D

L

K

A

A

Y

N

R

Y

M

L

G

S

R

Q

N

A

I

L

Q

Q

A

A

G

G

R

T

V

V

W

W

M

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

V

S

G

G

R

R

E
|
E

T

L

H

G

K

E

M

Y

A

G

L

L

E

Q

H

A

Y

Y

Q

T

Q

E

T

V

K

K

C

T

M

V

active site: N163 (= N192), K186 (= K215), E262 (= E289), C296 (= C328), E393 (= E429), E470 (= E506)
binding 1-(4-ethylphenyl)propan-1-one: F164 (= F193), C295 (≠ V327), C296 (= C328), D451 (≠ H487), F453 (≠ Y489), F459 (= F495)

3injA Human mitochondrial aldehyde dehydrogenase complexed with agonist alda-1 (see paper)
43% identity, 89% coverage: 49:521/533 of query aligns to 17:485/494 of 3injA

query
sites
3injA

Y

F

I

I

G

N

G

N

E

E

W

W

V

H

A

D

P

A

V

V

K

S

G

R

Q

K

Y

T

F

F

E

P

N

T

I

V

T

N

P

P

V

S

T

T

G

G

N

E

V

V

I

I

C

C

E

Q

I

V

P

A

R

E

S

G

S

D

A

K

E

E

D

D

I

V

D

D

L

K

A

A

L

V

D

K

A

A

A

A

H

R

K

A

A

A

-

F

-

Q

-

L

A

G

P

S

A

P

W

W

G

R

K

R

T

M

S

D

P

A

T

S

E

H

R

R

S

G

N

R

I

L

L

L

L

N

K

R

I

L

A

A

D

D

R

L

I

I

E

E

A

R

N

D

L

R

E

T

K

Y

L

L

A

A

V

A

A

L

E

E

T

T

W

L

D

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

I

L

P

D

L
x
M

A

V

A

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

L

A

R

D

A

K

Q

Y

E

H

G

G

H

K

M

T

G

I

E

P

I

I

D

D

H

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

A

A

W

W

K

K

L

L

G

G

P

P

C

A

L

L

A

A

A

T

G

G

N

N

C

V

T

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

I

L

I

I

G

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

I

P

E

T

A

A

G

G

Q

A

A

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

P

E

V

I

G

G

S

R

H

V

I

I

-

Q

L

V

K

A

C

A

A

G

A

S

E

S

N

N

I

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

S

S

D

D

V

A

M

D

K

-

A

-

E

-

P

-

E

-

F

-

I

M

D

D

K

W

C

A

V

V

E

E

G

Q

L

A

V

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

A

T

L

F

V

V

Q

Q

E

E

D

D

M

I

F

Y

E

D

E

E

F

F

M

V

Q

E

K

R

V

S

V

V

Q

A

R

R

T

A

K

K

S

S

I

R

K

V

R

V

G

G

N

N

P

P

L

F

D

D

T

S

D

K

V

T

Q

E

V

Q

G

G

A

P

Q

Q

A

V

S

D

K

E

E

T

Q

Q

F

F

D

K

K

K

I

I

M

L

S

G

Y

Y

L

I

A

N

I

T

G

G

K

K

E

Q

E

E

G

G

A

A

V

K

V

L

L

L

T

C

G

G

G

G

D

G

R

I

E

A

H

A

L

-

D

-

E

-

E

-

F

-

N

D

N

R

G

G

F

Y

Y

F

I

I

Q

Q

P

P

T

T

L

V

F

F

K

-

G

G

D

D

-

V

-

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

V

M

G

Q

V

I

T

L

T

K

F

F

K

K

T

T

E

I

E

E

E

E

A

V

L

V

A

G

I

R

A

A

N

N

D

N

T

S

E

T

F

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

T

T

R

K

D

D

T

L

N

D

L

K

A

A

Y

N

R

Y

M

L

G

S

R

Q

N

A

I

L

Q

Q

A

A

G

G

R

T

V

V

W

W

M

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

V

S

G

G

R

R

E
|
E

T

L

H

G

K

E

M

Y

A

G

L

L

E

Q

H

A

Y

Y

Q

T

Q

E

T

V

K

K

C

T

M

V

active site: N163 (= N192), K186 (= K215), E262 (= E289), C296 (= C328), E393 (= E429), E470 (= E506)
binding N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide: M118 (≠ L147), F164 (= F193), L167 (= L196), F286 (≠ L319), F290 (= F322), D451 (≠ H487), F453 (≠ Y489)

2vleA The structure of daidzin, a naturally occurring anti alcohol- addiction agent, in complex with human mitochondrial aldehyde dehydrogenase (see paper)
43% identity, 89% coverage: 49:521/533 of query aligns to 17:485/494 of 2vleA

query
sites
2vleA

Y

F

I

I

G

N

G

N

E

E

W

W

V

H

A

D

P

A

V

V

K

S

G

R

Q

K

Y

T

F

F

E

P

N

T

I

V

T

N

P

P

V

S

T

T

G

G

N

E

V

V

I

I

C

C

E

Q

I

V

P

A

R

E

S

G

S

D

A

K

E

E

D

D

I

V

D

D

L

K

A

A

L

V

D

K

A

A

A

A

H

R

K

A

A

A

-

F

-

Q

-

L

A

G

P

S

A

P

W

W

G

R

K

R

T

M

S

D

P

A

T

S

E

H

R

R

S

G

N

R

I

L

L

L

L

N

K

R

I

L

A

A

D

D

R

L

I

I

E

E

A

R

N

D

L

R

E

T

K

Y

L

L

A

A

V

A

A

L

E

E

T

T

W

L

D

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

I

L

P

D

L
x
M

A

V

A

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

L

A

R

D

A

K

Q

Y

E

H

G

G

H

K

M

T

G

I

E

P

I

I

D

D

H

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

A

A

W
|
W

K

K

L

L

G

G

P

P

C

A

L

L

A

A

A

T

G

G

N

N

C

V

T

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

I

L

I

I

G

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

I

P

E

T

A

A

G

G

Q

A

A

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

P

E

V

I

G

G

S

R

H

V

I

I

-

Q

L

V

K

A

C

A

A

G

A

S

E

S

N

N

I

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

S

S

D

D

V

A

M

D

K

-

A

-

E

-

P

-

E

-

F

-

I

M

D

D

K

W

C

A

V

V

E

E

G

Q

L

A

V

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

C

C

A

P

G

S

S

R

R

A

T

L

F

V

V

Q

Q

E

E

D

D

M

I

F

Y

E

D

E

E

F

F

M

V

Q

E

K

R

V

S

V

V

Q

A

R

R

T

A

K

K

S

S

I

R

K

V

R

V

G

G

N

N

P

P

L

F

D

D

T

S

D

K

V

T

Q

E

V

Q

G

G

A

P

Q

Q

A

V

S

D

K

E

E

T

Q

Q

F

F

D

K

K

K

I

I

M

L

S

G

Y

Y

L

I

A

N

I

T

G

G

K

K

E

Q

E

E

G

G

A

A

V

K

V

L

L

L

T

C

G

G

G

G

D

G

R

I

E

A

H

A

L

-

D

-

E

-

E

-

F

-

N

D

N

R

G

G

F

Y

Y

F

I

I

Q

Q

P

P

T

T

L

V

F

F

K

-

G

G

D

D

-

V

-

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

V

M

G

Q

V

I

T

L

T

K

F

F

K

K

T

T

E

I

E

E

E

E

A

V

L

V

A

G

I

R

A

A

N

N

D

N

T

S

E

T

F

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

T

T

R

K

D

D

T

L

N

D

L

K

A

A

Y

N

R

Y

M

L

G

S

R

Q

N

A

I

L

Q

Q

A

A

G

G

R

T

V

V

W

W

M

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

V

S

G

G

R

R

E
|
E

T

L

H

G

K

E

M

Y

A

G

L

L

E

Q

H

A

Y

Y

Q

T

Q

E

T

V

K

K

C

T

M

V

active site: N163 (= N192), K186 (= K215), E262 (= E289), C296 (= C328), E393 (= E429), E470 (= E506)
binding daidzin: M118 (≠ L147), F164 (= F193), M168 (= M197), W171 (= W200), F286 (≠ L319), F290 (= F322), C295 (≠ V327), C296 (= C328), D451 (≠ H487), V452 (≠ A488), F453 (≠ Y489)

1o01B Human mitochondrial aldehyde dehydrogenase complexed with crotonaldehyde, NAD(h) and mg2+ (see paper)
43% identity, 89% coverage: 49:521/533 of query aligns to 17:485/494 of 1o01B

query
sites
1o01B

Y

F

I

I

G

N

G

N

E

E

W

W

V

H

A

D

P

A

V

V

K

S

G

R

Q

K

Y

T

F

F

E

P

N

T

I

V

T

N

P

P

V

S

T

T

G

G

N

E

V

V

I

I

C

C

E

Q

I

V

P

A

R

E

S

G

S

D

A

K

E

E

D

D

I

V

D

D

L

K

A

A

L

V

D

K

A

A

A

A

H

R

K

A

A

A

-

F

-

Q

-

L

A

G

P

S

A

P

W

W

G

R

K

R

T

M

S

D

P

A

T

S

E

H

R

R

S

G

N

R

I

L

L

L

L

N

K

R

I

L

A

A

D

D

R

L

I

I

E

E

A

R

N

D

L

R

E

T

K

Y

L

L

A

A

V

A

A

L

E

E

T

T

W

L

D

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

I

L

P

D

L

M

A

V

A

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

L

A

R

D

A

K

Q

Y

E

H

G

G

H

K

M

T

G

I

E

P

I

I

D

D

H

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

A

A

W

W

K

K

L

L

G

G

P

P

C

A

L

L

A

A

A

T

G

G

N

N

C

V

T

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

I

L

I

I

G

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

I

P

E

T

A

A

G
|
G

Q
x
A

A

A

L

I

A

A

T

S

S

H

K

E

R

D

I

V