SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing Pf1N1B4_2673 Aldehyde dehydrogenase (EC 1.2.1.3) 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)
65% identity, 99% coverage: 6:506/506 of query aligns to 12:512/512 of P37685

query
sites
P37685

P

P

G

G

T

E

E

Y

G

G

A

F

I

P

V

L

S

K

F

L

K

K

S

A

K

R

Y

Y

G

D

N

N

Y

F

I

I

G

G

G

G

E

E

F

W

V

V

A

A

P

P

V

A

K

D

G

G

Q

E

Y

Y

F

Y

T

Q

N

N

T

L

S

T

P

P

V

V

N

T

G

G

Q

Q

P

L

I

L

A

C

E

E

F

V

P

A

R

S

S

S

T

G

A

K

E

R

D

D

I

I

E

D

K

L

A

A

L

L

D

D

A

A

A

A

H

H

A

K

A

V

A

K

D

D

A

K

W

W

G

A

A

H

T

T

S

S

A

V

Q

Q

A

D

R

R

S

A

L

A

V

I

L

L

L

F

K

K

I

I

A

A

D

D

R

R

I

M

E

E

Q

Q

N

N

L

L

E

E

L

L

L

L

A

A

I

T

T

A

E

E

S

T

W

W

D

D

N

N

G

G

K

K

A

P

V

I

R

R

E

E

T

T

L

S

N

A

A

A

D

D

I

V

P

P

L

L

A

A

A

I

D

D

H

H

F

F

R

R

Y

Y

F

F

A

A

G

S

C

C

I

I

R

R

A

A

Q

Q

E

E

G

G

S

G

A

I

A

S

E

E

I

V

D

D

G

S

N

E

T

T

V

V

A

A

Y

Y

H

H

I

F

H

H

E

E

P

P

L

L

G

G

V

V

V

V

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

A

A

S

W

W

K

K

L

M

A

A

P

P

A

A

L

L

A

A

A

A

G

G

N

N

C

C

I

V

V

V

L

L

K

K

P

P

A

A

E
x
R

Q

L

T

T

P

P

L

L

G

S

I

V

T

L

V

L

L

L

M

M

E

E

L

I

I

V

G

G

D

D

L

L

L

L

P

P

P

P

G

G

V

V

L

V

N

N

V

V

V

V

Q

N

G

G

F

A

G

G

K

G

E

V

A

I

G

G

E

E

A

Y

L

L

A

A

T

T

S

S

K

K

R

R

I

I

A

A

K

K

I

V

A

A

F

F

T

T

G

G

S

S

T

T

P

E

V

V

G

G

S

Q

H

Q

I

I

M

M

K

Q

C

Y

A

A

A

T

E

Q

N

N

I

I

I

I

P

P

S

V

T

T

V

L

E

E

L

L

G

G

G

G

K

K

S

S

P

P

N

N

I

I

F

F

F

F

E

A

D

D

I

V

M

M

K

D

A

E

E

E

P

D

S

A

F

F

I

F

E

D

K

K

A

A

A

L

E

E

G

G

L

F

V

A

L

L

A

F

F

A

F

F

N

N

Q

Q

G

G

E

E

V

V

C

C

T

T

C

C

P

P

S

S

R

R

A

A

L

L

V

V

Q

Q

E

E

S

S

I

I

Y

Y

D

E

E

R

F

F

M

M

K

E

V

R

V

A

M

I

N

R

K

R

V

V

L

E

Q

S

I

I

K

R

R

S

G

G

D

N

P

P

L

L

D

D

T

S

D

V

T

T

M

Q

V

M

G

G

A

A

Q

Q

A

V

S

S

E

H

Q

G

Q

Q

F

L

D

E

K

T

I

I

L

L

S

N

Y

Y

L

I

E

D

I

I

A

G

K

K

G

K

E

E

G

G

A

A

E

D

L

V

L

L

T

T

G

G

G

G

K

R

V

R

E

K

K

L

L

L

E

E

G

G

S

E

L

L

A

K

T

D

G

G

Y

Y

Y

Y

I

L

Q

E

P

P

T

T

L

I

L

L

K

F

G

G

T

Q

N

N

K

N

M

M

R

R

V

V

F

F

Q

Q

E

E

E

E

I

I

F

F

G

G

P

P

V

V

V

L

S

A

I

V

T

T

T

T

F

F

K

K

D

T

E

M

A

E

E

E

A

A

L

L

A

E

I

L

A

A

N

N

D

D

T

T

E

Q

F

Y

G

G

L

L

G

G

A

A

G

G

L

V

W

W

T

S

R

R

D

N

I

G

N

N

R

L

A

A

Y

Y

R

K

M

M

G

G

R

R

A

G

I

I

K

Q

A

A

G

G

R

R

V

V

W

W

T

T

N

N

C

C

Y

Y

H

H

L

A

Y

Y

P

P

A

A

H

H

A

A

A

A

F

F

G

G

G

G

Y

Y

K

K

K

Q

S

S

G

G

V

I

G

G

R

R

E

E

T

T

H

H

K

K

M

M

M

M

L

L

D

E

H

H

Y

Y

Q

Q

Q

Q

T

T

K

K

N

C

L

L

L

L

V

V

S

S

Y

Y

D

S

I

D

N

K

P

P

L

L

G

G

F

L

F

F

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
42% identity, 95% coverage: 22:501/506 of query aligns to 7:482/489 of 4o6rA

query
sites
4o6rA

Y

F

I

I

G

D

G

G

E

R

F

F

V

V

A

D

P

A

V

V

K

D

G

R

Q

G

Y

T

F

I

T

D

N

V

T

L

S

N

P

P

V

H

N

D

G

G

Q

S

P

V

I

I

A

T

E

K

F

I

P

A

R

A

S

A

T

T

A

A

E

A

D

D

I

V

E

D

K

L

A

A

L

V

D

D

A

A

A

A

H

T

A

R

A

A

A

F

D

P

A

A

W

W

G

S

A

A

T

M

S

P

A

A

Q

A

A

E

R

R

S

G

L

R

V

L

L

L

L

L

K

R

I

L

A

A

D

D

R

A

I

I

E

E

Q

A

N

N

L

T

E

E

L

A

L

L

A

A

I

Q

T

L

E

E

S

S

W

L

D

D

N

T

G

G

K

H

A

P

V

I

R

R

E

D

T

S

L

R

N

A

A

L

D

D

I

V

P

P

L

R

A

T

A

A

D

A

H

C

F

F

R

R

Y

Y

F

F

A

G

G

G

C

M

I

A

R

D

A

K

Q

L

E

Q

G

G

S

S

A

V

A

I

E

P

I

V

D

D

G

T

N

G

T

F

V

L

A

N

Y

Y

H

V

I

Q

H

R

E

A

P

P

L

I

G

G

V

V

V

V

G

G

Q

Q

I
|
I

I
x
V

P

P

W

W

N
|
N

F

F

P

P

I

L

L

M

M

F

A

T

A

S

W

W

K

K

L

M

A

G

P

P

A

A

L

L

A

A

A

A

G

G

N

N

C

T

I

V

V

V

L

L

K
|
K

P
|
P

A
x
S

E
|
E

Q

I

T

T

P

P

L

L

G

S

I

T

T

L

V

R

L

I

M

V

E

E

L

L

I

M

G

A

D

E

L

V

-

G

L

F

P

P

P

A

G

G

V

V

L

V

N

N

V

I

V

V

Q

P

G

G

F

Y

G
|
G

K

H

E

T

A

A

G
|
G

E
x
Q

A

R

L

L

A

A

T

E

S

H

K

P

R

G

I

V

A

G

K

K

I

I

A

A

F
|
F

T
|
T

G
|
G

S
|
S

T

T

P

A

V
x
T

G

G

S

R

H
x
R

I
|
I

M

V

K

E

C

A

A

S

A

Q

E

G

N

N

I

L

I

K

P

R

S

V

T

Q

V

L

E
|
E

L

L

G

G

G

G

K

K

S

G

P

A

N

N

I

I

F

V

F

F

E

D

D

D

I

-

M

-

K

-

A

-

E

-

P

-

S

A

F

N

I

L

E

D

K

A

A

A

A

I

E

N

G

G

L

A

V

A

L

W

A

A

F

I

F

F

-

H

N

N

Q

Q

G

G

E

Q

V

A

C
|
C

T

I

C

A

P

G

S

S

R

R

A

L

L

V

V

L

Q

H

E

E

S

R

I

I

Y

A

D

D

E

A

F

F

M

L

K

E

V

R

V

F

M

V

N

A

K

L

V

A

L

S

Q

S

I

I

K

R

R

I

G

G

D

N

P

P

L

L

D

D

T

P

D

N

T

T

M

E

V

M

G

G

A

P

Q

L

A

T

S

S

E

K

Q

Q

Q

H

F

L

D

D

K

R

I

V

L

L

S

S

Y

Y

L

V

E

D

I

V

A

A

K

R

G

E

E

Q

G

G

A

G

E

R

L

V

L

L

T

T

G

G

G

G

K

S

V

A

E

P

K

Q

L

-

E

D

G

P

S

A

L

L

A

A

T

N

G

G

Y

Y

Y

Y

I

V

Q

R

P

P

T

T

L

I

L

V

K

E

G

A

T

K

N

H

K

A

M

T

-

D

R

R

V

V

F

A

Q

Q

E

E

E
|
E

I

V

F

F

G

G

P

P

V

F

V

V

S

T

I

V

T

L

T

R

F

F

K

G

D

S

E

D

A

D

E

E

A

A

L

L

A

A

I

I

A

A

N

N

D

A

T

T

E

E

F

Y

G

G

L

L

G

G

A

S

G

G

L

L

W

W

T

T

R

N

D

D

I

L

N

S

R

R

A

A

Y

H

R

R

M

M

G

A

R

A

A

R

I

I

K

D

A

A

G

G

R

M

V

C

W

W

T

I

N

N

C

C

Y

Y

H

K

L

R

Y

V

P

N

A

P

H

G

A

S

A

P

F

F

G

G

G

G

Y

V

K

G

K

K

S

S

G

G

V

Y

G

G

R

R

E
|
E

T

M

H

G

K

F

M

E

M

A

L

M

D

H

H

D

Y

Y

Q

T

Q

E

T

A

K

R

N

S

L

V

L

W

V

V

S

N

Y

V

D

D

I

G

N

N

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 (≠ E225), F224 (= F238), T225 (= T239), G226 (= G240), S227 (= S241), T230 (≠ V244), R233 (≠ H247), I234 (= I248)

O14293 Putative aldehyde dehydrogenase-like protein C9E9.09c; EC 1.2.1.- from Schizosaccharomyces pombe (strain 972 / ATCC 24843) (Fission yeast) (see paper)
44% identity, 94% coverage: 20:497/506 of query aligns to 24:496/503 of O14293

query
sites
O14293

G

G

N

L

Y

F

I

I

G

N

G

N

E

Q

F

H

V

V

A

D

P

S

V

V

K

H

G

G

Q

G

Y

R

F

V

T

K

N

V

T

Y

S

S

P

P

V

S

N

T

G

E

Q

K

P

L

I

I

A

C

E

E

F

V

P

A

R

D

S

A

T

D

A

E

E

E

D

D

I

V

E

D

K

I

A

A

L

V

D

K

A

V

A

A

H

R

A

A

A

A

-

F

-

Q

A

T

D

D

A

A

-

P

W

W

G

R

A

K

T

F

S

S

A

S

Q

A

A

Q

R

R

S

G

L

R

V

C

L

L

L

S

K

R

I

L

A

A

D

D

R

C

I

I

E

E

Q

Q

N

N

L

L

E

E

L

Y

L

L

A

A

I

S

T

I

E

E

S

T

W

L

D

D

N

N

G

G

K

K

A

S

V

I

R

-

E

-

T

T

L

L

-

A

N

R

A

G

D

D

I

V

P

Q

L

A

A

A

A

A

D

D

H

C

F

F

R

R

Y

Y

F

Y

A

G

G

G

C

W

I

A

R

D

A

K

Q

D

E

Y

G

G

S

Q

A

T

A

I

E

E

I

T

D

D

G

I

N

K

T

R

V

F

A

A

Y

Y

H

T

I

R

H

H

E

E

P

P

L

I

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

F

L

L

M

M

A

C

A

A

W

W

K

K

L

I

A

A

P

P

A

A

L

V

A

A

A

C

G

G

N

N

C

T

I

I

V

I

L

L

K

K

P

T

A

A

E

E

Q

L

T

T

P

P

L

L

G

S

I

A

T

L

V

C

L

L

M

T

E

K

L

F

I

V

G

P

D

E

L

C

-

G

L

F

P

P

P

P

G

G

V

V

L

I

N

N

V

V

V

L

Q

S

G

G

F

D

G

G

K

R

E

R

A

C

G

G

E

N

A

A

L

I

A

S

T

S

S

H

K

M

R

D

I

I

A

D

K

K

I

V

A

A

F

F

T

T

G

G

S
|
S

T

T

P

G

V

V

G

G

S

R

H

M

I

V

M

M

K

R

C

A

A

A

A

A

-

S

E

S

N

N

I

L

I

K

P

K

S

V

T

T

V

L

E

E

L

L

G

G

G

G

K

K

S

S

P

P

N

N

I

I

F

V

F

F

E

N

D

D

I

-

M

-

K

-

A

-

E

-

P

-

S

A

F

D

I

L

E

D

K

S

A

A

A

A

E

V

G

W

L

T

V

N

L

Y

A

G

-

I

F

F

F

Y

N

N

Q

S

G

G

E

Q

V

V

C

C

T

C

C

A

P

G

S

S

R

R

A

V

L

Y

V

V

Q

Q

E

E

S

D

I

V

Y

Y

D

D

E

E

F

F

M

I

K

K

V

R

V

M

M

V

N

A

K

K

V

A

L

K

Q

T

I

L

K

K

R

V

G

G

D

D

P

P

L

F

D

A

T

E

D

D

T

T

M

F

V

Q

G

G

A

A

Q

Q

A

V

S

S

E

K

Q

Q

Q

Q

F

Y

D

E

K

R

I

I

L

V

S

S

Y

Y

L

I

E

E

I

S

A

G

K

I

G

A

E

H

G

G

A

A

E

K

L

L

L

E

T

I

G

G

G

G

K

-

V

-

E

-

K

K

L

R

E

H

G

G

S

N

L

L

A

-

T

-

G

G

Y

Y

Y

F

I

V

Q

E

P

P

T

T

L

I

L

L

K

S

G

N

-

V

T

T

N

E

K

D

M

M

R

A

V

V

F

G

Q

K

E

E

E

E

I

I

F

F

G

G

P

P

V

V

V

L

S

A

I

V

T

I

T

K

F

F

K

K

D

T

E

I

A

E

E

E

A

A

L

I

A

R

I

R

A

G

N

N

D

N

T

S

E

T

F

Y

G

G

L

L

G

A

A

A

G

G

L

V

W

H

T

T

R

N

D

N

I

I

N

T

R

N

A

A

Y

I

R

K

M

V

G

S

R

N

A

A

I

L

K

E

A

A

G

G

R

T

V

V

W

W

T

V

N

N

C

C

Y

Y

H

N

L

L

Y

L

P

H

A

H

H

Q

A

I

A

P

F

F

G

G

G

G

Y

Y

K

K

K

E

S

S

G

G

V

I

G

G

R

R

E

E

T

L

H

G

K

S

M

Y

M

G

L

L

D

T

H

N

Y

Y

Q

T

Q

Q

T

T

K

K

N

A

L

V

L

H

V

I

S

N

S248 (= S241) modified: Phosphoserine

Sites not aligning to the query:

501 modified: Phosphoserine

4go4A Crystal structure of pnpe in complex with nicotinamide adenine dinucleotide
42% identity, 94% coverage: 22:499/506 of query aligns to 6:478/487 of 4go4A

query
sites
4go4A

Y

Y

I

I

G

D

G

G

E

R

F

F

V

V

A

D

P

A

V

V

K

A

G

G

Q

G

Y

T

F

I

T

D

N

V

T

V

S

S

P

P

V

H

N

D

G

G

Q

S

P

L

I

I

A

T

E

R

F

I

P

A

R

A

S

A

T

E

A

A

E

A

D

D

I

V

E

D

K

L

A

A

L

V

D

A

A

A

A

A

H

K

A

R

A

A

A

F

D

P

A

A

W

W

G

S

A

A

T

L

S

G

A

A

Q

A

A

E

R

R

S

G

L

R

V

L

L

L

L

L

K

K

I

L

A

A

D

D

R

R

I

I

E

E

Q

E

N

C

L

S

E

E

L

E

L

L

A

A

I

Q

T

L

E

E

S

S

W

L

D

N

N

T

G

G

K

H

A

P

V

I

R

R

E

D

T

S

L

R

N

G

A

L

D

D

I

V

P

P

L

R

A

T

A

A

D

A

H

C

F

F

R

R

Y

Y

F

F

A

G

G

G

C

M

I

A

R

D

A

K

Q

I

E

E

G

G

S

S

A

V

A

I

E

P

I

V

D

D

G

A

N

G

T

F

V

L

A

N

Y

Y

H

V

I

Q

H

R

E

K

P

P

L

I

G

G

V

V

V

V

G

A

Q

Q

I
|
I

I
x
V

P
|
P

W
|
W

N
|
N

F

F

P

P

I

L

L

M

M
x
F

A

T

A

S

W

W

K

K

L

M

A

G

P

P

A

A

L

L

A

A

A

A

G

G

N

N

C

T

I

I

V

V

L

I

K
|
K

P
|
P

A
x
S

E
|
E

Q

I

T

T

P

P

L

L

G

S

I

T

T

L

V

R

L

I

M

V

E

E

L

L

I

M

G

T

D

E

L

V

-

G

L

F

P

P

P

K

G

G

V

V

L

V

N

N

V

V

V

V

Q

P

G

G

F

Y

G
|
G

K
x
H

E

T

A

A

G
|
G

E
x
Q

A

A

L

L

A

A

T

E

S

H

K

L

R

D

I

V

A

G

K

K

I

I

A

A

F
|
F

T
|
T

G
|
G

S
|
S

T

T

P

A

V
x
T

G

G

S

R

H

R

I
|
I

M

V

K

E

C

A

A

S

A

K

E

S

N

N

I

L

I

K

P

R

S

I

T

Q

V

L

E
|
E

L
|
L

G
|
G

G

G

K

K

S

G

P

A

N

N

I

I

F

V

F

F

E

E

D

D

I

-

M

-

K

-

A

-

E

-

P

-

S

A

F

N

I

I

E

E

K

A

A

A

A

V

E

N

G

G

L

A

V

A

L

W

A

A

F

I

F

F

-

H

N

N

Q

Q

G

G

E

Q

V

A

C
|
C

T

I

C

A

P

G

S

S

R

R

A

L

L

I

V

L

Q

H

E

K

S

D

I

I

Y

A

D

D

E

Q

F

F

M

L

K

E

V

R

V

F

M

I

N

A

K

L

V

A

L

K

Q

S

I

I

K

R

R

L

G

G

D

D

P

P

L

M

D

D

T

P

D

E

T

T

M

E

V

M

G

G

A

P

Q

L

A

T

S

S

E

A

Q

L

Q

R

F

R

D

D

K

R

I

V

L

L

S

S

Y

Y

L

I

E

D

I

I

A

A

K

I

G

E

E

Q

G

G

A

G

E

K

L

V

L

L

T

A

G

G

G

G

K

K

V

A

E

P

K

D

L

-

E

D

G

K

S

A

L

L

A

A

T

N

G

G

Y

F

Y

Y

I

V

Q

E

P

P

T

T

L

V

L

V

K

E

G

A

T

K

N

P

K

Q

M

D

R

R

V

V

F

C

Q

Q

E

E

E
|
E

I

V

F
|
F

G

G

P

P

V

F

V

V

S

T

I

V

T

V

T

R

F

F

K

S

D

S

E

D

A

E

E

E

A

A

L

L

A

A

I

I

A

A

N

N

D

N

T

T

E

E

F

Y

G

G

L
|
L

G

G

A

S

G

G

L

L

W

W

T

T

R

Q

D

N

I

L

N

A

R

R

A

A

Y

H

R

K

M

M

G

A

R

H

A

A

I

I

K

H

A

A

G

G

R

M

V

C

W

W

T

I

N

N

C

C

Y

Y

H

K

L

R

Y

V

P

S

A

P

H

G

A

S

A

P

F
|
F

G

G

G

G

Y

V

K

G

K

Q

S

S

G

G

V

Y

G

G

R

R

E
|
E

T

M

H

G

K

F

M

E

M

A

L

I

D

H

H

D

Y

Y

Q

T

Q

E

T

A

K

R

N

S

L

V

L

W

V

V

S

N

Y

V

D

D

active site: N149 (= N165), K172 (= K188), E247 (= E262), C281 (= C301), E381 (= E402), E458 (= E479)
binding nicotinamide-adenine-dinucleotide: I145 (= I161), V146 (≠ I162), P147 (= P163), W148 (= W164), N149 (= N165), F154 (≠ M170), K172 (= K188), P173 (= P189), S174 (≠ A190), E175 (= E191), G205 (= G220), H206 (≠ K221), G209 (= G224), Q210 (≠ E225), F223 (= F238), T224 (= T239), G225 (= G240), S226 (= S241), T229 (≠ V244), I233 (= I248), E247 (= E262), L248 (= L263), G249 (= G264), C281 (= C301), E381 (= E402), F383 (= F404), L409 (= L430), F447 (= F468)

Q56YU0 Aldehyde dehydrogenase family 2 member C4; ALDH1a; Protein REDUCED EPIDERMAL FLUORESCENCE 1; EC 1.2.1.3 from Arabidopsis thaliana (Mouse-ear cress) (see paper)
42% identity, 95% coverage: 22:502/506 of query aligns to 23:499/501 of Q56YU0

query
sites
Q56YU0

Y

F

I

I

G

N

G

G

E

Q

F

F

V

I

A

D

P

A

V

A

K

S

G

G

Q

K

Y

T

F

F

T

E

N

T

T

I

S

D

P

P

V

R

N

N

G

G

Q

E

P

V

I

I

A

A

E

T

F

I

P

A

R

E

S

G

T

D

A

K

E

E

D

D

I

V

E

D

K

L

A

A

L

V

D

N

A

A

A

A

H

R

A

Y

A

A

A

F

D

D

-

H

-

G

A

P

W

W

G

P

A

R

T

M

S

T

A

G

Q

F

A

E

R

R

S

A

L

K

V

L

L

I

L

N

K

K

I

F

A

A

D

D

R

L

I

I

E

E

Q

E

N

N

L

I

E

E

L

E

L

L

A

A

I

K

T

L

E

D

S

A

W

V

D

D

N

G

G

G

K

K

A

L

V

F

R

Q

E

L

T

G

L

K

N

Y

A

A

D

D

I

I

P

P

L

A

A

T

A

A

D

G

H

H

F

F

R

R

Y

Y

F

N

A

A

G

G

C

A

I

A

R

D

A

K

Q

I

E

H

G

G

S

E

A

T

A

L

E

K

I

M

D

T

G

R

N

Q

T

S

V

L

-

F

A
x
G

Y

Y

H

T

I

L

H

K

E

E

P

P

L

I

G

G

V

V

V

V

G

G

Q

N

I

I

I

I

P

P

W

W

N

N

F

F

P

P

I

S

L

I

M

M

A

F

A

A

W

T

K

K

L

V

A

A

P

P

A

A

L

M

A

A

A

A

G

G

N

C

C

T

I

M

V

V

L

V

K

K

P

P

A

A

E

E

Q

Q

T

T

P

S

L

L

G

S

I

A

T

L

V

F

L

Y

M

A

E

H

L

L

I

S

G

K

D

E

L

A

-

G

L

I

P

P

P

D

G

G

V

V

L

L

N

N

V

I

V

V

Q

T

G

G

F

F

G

G

K

S

E

T

A

A

G

G

E

A

A

A

L

I

A

A

T

S

S

H

K

M

R

D

I

V

A

D

K

K

I

V

A

S

F

F

T

T

G

G

S

S

T

T

P

D

V

V

G

G

S

R

H

K

I

I

M

M

K

Q

C

A

A

A

A

A

-

A

E

S

N

N

I

L

I

K

P

K

S

V

T

S

V

L

E

E

L

L

G

G

G

G

K

K

S

S

P

P

N

L

I

L

F

I

F

F

E

N

D

D

I

-

M

-

K

-

A

-

E

-

P

-

S

A

F

D

I

I

E

D

K

K

A

A

A

A

E

D

-

L

G

A

L

L

V

L

L

G

A

C

F

F

F

Y

N

N

Q

K

G

G

E

E

V

I

C

C

T

V

C

A

P

S

S

S

R

R

A

V

L

F

V

V

Q

Q

E

E

S

G

I

I

Y

Y

D

D

E

K

F

V

M

V

K

E

V

K

V

L

M

V

N

E

K

K

V

A

L

K

Q

D

I

W

K

T

R

V

G

G

D

D

P

P

L

F

D

D

T

S

D

T

T

A

M

R

V

Q

G

G

A

P

Q

Q

A

V

S

D

E

K

Q

R

Q

Q

F

F

D

E

K

K

I

I

L

L

S

S

Y

Y

L

I

E

E

I

H

A

G

K

K

G

N

E

E

G

G

A

A

E

T

L

L

L

L

T

T

G

G

G

G

K

K

V

A

E

I

K

G

L

-

E

-

G

-

S

-

L

-

A

D

T

K

G

G

Y

Y

Y

F

I

I

Q

Q

P

P

T

T

L

I

L

F

K

A

G

D

-

V

T

T

N

E

K

D

M

M

R

K

V

I

F

Y

Q

Q

E

D

E

E

I

I

F

F

G

G

P

P

V

V

V

M

S

S

I

L

T

M

T

K

F

F

K

K

D

T

E

V

A

E

E

E

A
x
G

L

I

A

K

I

C

A

A

N

N

D

N

T

T

E

K

F

Y

G

G

L

L

G

A

A

A

G

G

L

I

W

L

T

S

R

Q

D

D

I

I

N

D

R

L

A

I

Y

N

R

T

M

V

G

S

R

R

A

S

I

I

K

K

A

A

G

G

R

I

V

I

W

W

T

V

N

N

C

C

Y

Y

H

F

L

G

Y

F

P

D

A

L

H

D

A

C

A

P

F

Y

G

G

G

G

Y

Y

K

K

K

M

S

S

G

G

V

N

G

C

R

R

E

E

T

S

H

G

K

M

M

D

M

A

L

L

D

D

H

N

Y

Y

Q

L

Q

Q

T

T

K

K

N

S

L

V

L

V

V

M

S

P

Y

L

D

H

I

N

N

S

P

P

G152 (≠ A148) mutation to E: In ref1-7; reduced activity on sinapaldehyde.
G416 (≠ A419) mutation to R: In ref1-6; reduced activity on sinapaldehyde.

4fqfA Crystal structure of a thionitrate intermediate of human aldehyde dehydrogenase-2 (see paper)
42% identity, 94% coverage: 22:496/506 of query aligns to 11:481/488 of 4fqfA

query
sites
4fqfA

Y

F

I

I

G

N

G

N

E

E

F

W

V

H

A

D

P

A

V

V

K

S

G

R

Q

K

Y

T

F

F

T

P

N

T

T

V

S

N

P

P

V

S

N

T

G

G

Q

E

P

V

I

I

A

C

E

Q

F

V

P

A

R

E

S

G

T

D

A

K

E

E

D

D

I

V

E

D

K

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

A

A

-

F

-

Q

-

L

A

G

D

S

A

P

W

W

G

R

A

R

T

M

S

D

A

A

Q

S

A

H

R

R

S

G

L

R

V

L

L

L

L

N

K

R

I

L

A

A

D

D

R

L

I

I

E

E

Q

R

N

D

L

R

E

T

L

Y

L

L

A

A

I

A

T

L

E

E

S

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

I

A

R

D

A

K

Q

Y

E

H

G

G

S

K

A

T

A

I

E

P

I

I

D

D

G

G

N

D

T

F

V

F

A

S

Y

Y

H

T

I

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

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
x
V

A
|
A

E
|
E

Q

Q

T

T

P

P

L

L

G

T

I

A

T

L

V

Y

L

V

M

A

E

N

L

L

I

I

G

K

D

E

L

A

-

G

L

F

P

P

P

P

G

G

V

V

L

V

N

N

V

I

V

V

Q

P

G

G

F

F

G
|
G

K
x
P

E

T

A

A

G
|
G

E
x
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
x
I

G

G

S

R

H
x
V

I

I

M

Q

K

V

C

A

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

F

I

F

M

E

S

D

D

I

-

M

-

K

-

A

A

E

D

P

M

S

D

F

W

-

A

I

V

E

E

K

Q

A

A

A

H

E

F

G

A

L

L

V

-

L

-

A

-

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

S

D

I

I

Y

Y

D

D

E

E

F

F

M

V

K

E

V

R

V

S

M

V

N

A

K

R

V

A

L

K

Q

S

I

R

K

V

R

V

G

G

D

N

P

P

L

F

D

D

T

S

D

K

T

T

M

E

V

Q

G

G

A

P

Q

Q

A

V

S

D

E

E

Q

T

Q
|
Q

F

F

D

K

K
|
K

I

I

L

L

S

G

Y

Y

L

I

E

N

I

T

A

G

K

K

G

Q

E

E

G

G

A

A

E

K

L

L

L

L

T

C

G

G

G

G

K

G

V

I

E

-

K

-

L

-

E

-

G

-

S

A

L

A

A

D

T

R

G

G

Y

Y

Y

F

I

I

Q

Q

P

P

T

T

L

V

L

F

K

G

G

D

T

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

S

Q

I

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

F

Y

G

G

L

L

G

A

A

A

G

A

L

V

W

F

T

T

R

K

D

D

I

L

N

D

R

K

A

A

Y

N

R

Y

M

L

G

S

R

Q

A

A

I

L

K

Q

A

A

G

G

R

T

V

V

W

W

T

V

N

N

C

C

Y

Y

H

D

L

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

V

S

G

G

R

R

E
|
E

T

L

H

G

K

E

M

Y

M

G

L

L

D

Q

H

A

Y

Y

Q

T

Q

E

T

V

K

K

N

T

L

V

L

T

V

V

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 (≠ K221), G217 (= G224), A218 (≠ E225), F231 (= F238), T232 (= T239), G233 (= G240), S234 (= S241), I237 (≠ V244), V240 (≠ H247), L257 (= L263), C290 (= C301), Q337 (= Q348), K340 (= K351), E387 (= E402), F389 (= F404)

5l13A Structure of aldh2 in complex with 2p3 (see paper)
42% identity, 94% coverage: 22:496/506 of query aligns to 17:487/494 of 5l13A

query
sites
5l13A

Y

F

I

I

G

N

G

N

E

E

F

W

V

H

A

D

P

A

V

V

K

S

G

R

Q

K

Y

T

F

F

T

P

N

T

T

V

S

N

P

P

V

S

N

T

G

G

Q

E

P

V

I

I

A

C

E

Q

F

V

P

A

R

E

S

G

T

D

A

K

E

E

D

D

I

V

E

D

K

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

A

A

-

F

-

Q

-

L

A

G

D

S

A

P

W

W

G

R

A

R

T

M

S

D

A

A

Q

S

A

H

R

R

S

G

L

R

V

L

L

L

L

N

K

R

I

L

A

A

D

D

R

L

I

I

E

E

Q

R

N

D

L

R

E

T

L

Y

L

L

A

A

I

A

T

L

E

E

S

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

I

A

R

D

A

K

Q

Y

E

H

G

G

S

K

A

T

A

I

E

P

I

I

D

D

G

G

N

D

T

F

V

F

A

S

Y

Y

H

T

I

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

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

L

L

G

T

I

A

T

L

V

Y

L

V

M

A

E

N

L

L

I

I

G

K

D

E

L

A

-

G

L

F

P

P

P

P

G

G

V

V

L

V

N

N

V

I

V

V

Q

P

G

G

F

F

G

G

K

P

E

T

A

A

G

G

E

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

M

Q

K

V

C

A

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

F

I

F

M

E

S

D

D

I

-

M

-

K

-

A

A

E

D

P

M

S

D

F

W

-

A

I

V

E

E

K

Q

A

A

A

H

E
x
F

G

A

L

L

V

-

L

-

A

-

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

S

D

I

I

Y

Y

D

D

E

E

F

F

M

V

K

E

V

R

V

S

M

V

N

A

K

R

V

A

L

K

Q

S

I

R

K

V

R

V

G

G

D

N

P

P

L

F

D

D

T

S

D

K

T

T

M

E

V

Q

G

G

A

P

Q

Q

A

V

S

D

E

E

Q

T

Q

Q

F

F

D

K

K

K

I

I

L

L

S

G

Y

Y

L

I

E

N

I

T

A

G

K

K

G

Q

E

E

G

G

A

A

E

K

L

L

L

L

T

C

G

G

G

G

K

G

V

I

E

-

K

-

L

-

E

-

G

-

S

A

L

A

A

D

T

R

G

G

Y

Y

Y

F

I

I

Q

Q

P

P

T

T

L

V

L

F

K

G

G

D

T

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

S

Q

I

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

F

Y

G

G

L

L

G

A

A

A

G

A

L

V

W

F

T

T

R

K

D

D

I

L

N

D

R

K

A

A

Y

N

R

Y

M

L

G

S

R

Q

A

A

I

L

K

Q

A

A

G

G

R

T

V

V

W

W

T

V

N

N

C

C

Y

Y

H
x
D

L

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

M

G

L

L

D

Q

H

A

Y

Y

Q

T

Q

E

T

V

K

K

N

T

L

V

L

T

V

V

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 (≠ E288), F290 (= F295), C295 (≠ V300), C296 (= C301), C297 (≠ T302), D451 (≠ H460), F453 (≠ Y462), F459 (= F468)

4kwgA Crystal structure analysis of aldh2+aldib13 (see paper)
42% identity, 94% coverage: 22:496/506 of query aligns to 17:487/494 of 4kwgA

query
sites
4kwgA

Y

F

I

I

G

N

G

N

E

E

F

W

V

H

A

D

P

A

V

V

K

S

G

R

Q

K

Y

T

F

F

T

P

N

T

T

V

S

N

P

P

V

S

N

T

G

G

Q

E

P

V

I

I

A

C

E

Q

F

V

P

A

R

E

S

G

T

D

A

K

E

E

D

D

I

V

E

D

K

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

A

A

-

F

-

Q

-

L

A

G

D

S

A

P

W

W

G

R

A

R

T

M

S

D

A

A

Q

S

A

H

R

R

S

G

L

R

V

L

L

L

L

N

K

R

I

L

A

A

D

D

R

L

I

I

E

E

Q

R

N

D

L

R

E

T

L

Y

L

L

A

A

I

A

T

L

E

E

S

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

I

A

R

D

A

K

Q

Y

E

H

G

G

S

K

A

T

A

I

E

P

I

I

D

D

G

G

N

D

T

F

V

F

A

S

Y

Y

H

T

I

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

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

L

L

G

T

I

A

T

L

V

Y

L

V

M

A

E

N

L

L

I

I

G

K

D

E

L

A

-

G

L

F

P

P

P

P

G

G

V

V

L

V

N

N

V

I

V

V

Q

P

G

G

F

F

G

G

K

P

E

T

A

A

G

G

E

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

M

Q

K

V

C

A

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

F

I

F

M

E

S

D

D

I

-

M

-

K

-

A

A

E

D

P

M

S

D

F

W

-

A

I

V

E

E

K

Q

A

A

A

H

E

F

G

A

L

L

V

-

L

-

A

-

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

S

D

I

I

Y

Y

D

D

E

E

F

F

M

V

K

E

V

R

V

S

M

V

N

A

K

R

V

A

L

K

Q

S

I

R

K

V

R

V

G

G

D

N

P

P

L

F

D

D

T

S

D

K

T

T

M

E

V

Q

G

G

A

P

Q

Q

A

V

S

D

E

E

Q

T

Q

Q

F

F

D

K

K

K

I

I

L

L

S

G

Y

Y

L

I

E

N

I

T

A

G

K

K

G

Q

E

E

G

G

A

A

E

K

L

L

L

L

T

C

G

G

G

G

K

G

V

I

E

-

K

-

L

-

E

-

G

-

S

A

L

A

A

D

T

R

G

G

Y

Y

Y

F

I

I

Q

Q

P

P

T

T

L

V

L

F

K

G

G

D

T

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

S

Q

I

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

F

Y

G

G

L

L

G

A

A

A

G

A

L

V

W

F

T

T

R

K

D

D

I

L

N

D

R

K

A

A

Y

N

R

Y

M

L

G

S

R

Q

A

A

I

L

K

Q

A

A

G

G

R

T

V

V

W

W

T

V

N

N

C

C

Y

Y

H
x
D

L

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

M

G

L

L

D

Q

H

A

Y

Y

Q

T

Q

E

T

V

K

K

N

T

L

V

L

T

V

V

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)
42% identity, 94% coverage: 22:496/506 of query aligns to 17:487/494 of 4kwfA

query
sites
4kwfA

Y

F

I

I

G

N

G

N

E

E

F

W

V

H

A

D

P

A

V

V

K

S

G

R

Q

K

Y

T

F

F

T

P

N

T

T

V

S

N

P

P

V

S

N

T

G

G

Q

E

P

V

I

I

A

C

E

Q

F

V

P

A

R

E

S

G

T

D

A

K

E

E

D

D

I

V

E

D

K

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

A

A

-

F

-

Q

-

L

A

G

D

S

A

P

W

W

G

R

A

R

T

M

S

D

A

A

Q

S

A

H

R

R

S

G

L

R

V

L

L

L

L

N

K

R

I

L

A

A

D

D

R

L

I

I

E

E

Q

R

N

D

L

R

E

T

L

Y

L

L

A

A

I

A

T

L

E

E

S

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

I

A

R

D

A

K

Q

Y

E

H

G

G

S

K

A

T

A

I

E

P

I

I

D

D

G

G

N

D

T

F

V

F

A

S

Y

Y

H

T

I

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

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

L

L

G

T

I

A

T

L

V

Y

L

V

M

A

E

N

L

L

I

I

G

K

D

E

L

A

-

G

L

F

P

P

P

P

G

G

V

V

L

V

N

N

V

I

V

V

Q

P

G

G

F

F

G

G

K

P

E

T

A

A

G

G

E

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

M

Q

K

V

C

A

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

F

I

F

M

E

S

D

D

I

-

M

-

K

-

A

A

E

D

P

M

S

D

F

W

-

A

I

V

E

E

K

Q

A

A

A

H

E

F

G

A

L

L

V

-

L

-

A

-

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

S

D

I

I

Y

Y

D

D

E

E

F

F

M

V

K

E

V

R

V

S

M

V

N

A

K

R

V

A

L

K

Q

S

I

R

K

V

R

V

G

G

D

N

P

P

L

F

D

D

T

S

D

K

T

T

M

E

V

Q

G

G

A

P

Q

Q

A

V

S

D

E

E

Q

T

Q

Q

F

F

D

K

K

K

I

I

L

L

S

G

Y

Y

L

I

E

N

I

T

A

G

K

K

G

Q

E

E

G

G

A

A

E

K

L

L

L

L

T

C

G

G

G

G

K

G

V

I

E

-

K

-

L

-

E

-

G

-

S

A

L

A

A

D

T

R

G

G

Y

Y

Y

F

I

I

Q

Q

P

P

T

T

L

V

L

F

K

G

G

D

T

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

S

Q

I

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

F

Y

G

G

L

L

G

A

A

A

G

A

L

V

W

F

T

T

R

K

D

D

I

L

N

D

R

K

A

A

Y

N

R

Y

M

L

G

S

R

Q

A

A

I

L

K

Q

A

A

G

G

R

T

V

V

W

W

T

V

N

N

C

C

Y

Y

H
x
D

L

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

M

G

L

L

D

Q

H

A

Y

Y

Q

T

Q

E

T

V

K

K

N

T

L

V

L

T

V

V

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)
42% identity, 94% coverage: 22:496/506 of query aligns to 17:487/494 of 3sz9A

query
sites
3sz9A

Y

F

I

I

G

N

G

N

E

E

F

W

V

H

A

D

P

A

V

V

K

S

G

R

Q

K

Y

T

F

F

T

P

N

T

T

V

S

N

P

P

V

S

N

T

G

G

Q

E

P

V

I

I

A

C

E

Q

F

V

P

A

R

E

S

G

T

D

A

K

E

E

D

D

I

V

E

D

K

K

A

A

L

V

D

K

A

A

A

A

H

R

A

A

A

A

-

F

-

Q

-

L

A

G

D

S

A

P

W

W

G

R

A

R

T

M

S

D

A

A

Q

S

A

H

R

R

S

G

L

R

V

L

L

L

L

N

K

R

I

L

A

A

D

D

R

L

I

I

E

E

Q

R

N

D

L

R

E

T

L

Y

L

L

A

A

I

A

T

L

E

E

S

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

I

A

R

D

A

K

Q

Y

E

H

G

G

S

K

A

T

A

I

E

P

I

I

D

D

G

G

N

D

T

F

V

F

A

S

Y

Y

H

T

I

R

H

H

E

E

P

P

L

V

G

G

V

V

V

C

G

G

Q
<