SitesBLAST

6b5hA Aldh1a2 liganded with NAD and 1-(4-cyanophenyl)-n-(3-fluorophenyl)-3- [4-(methylsulfonyl)phenyl]-1h-pyrazole-4-carboxamide (compound cm121) (see paper)
39% identity, 96% coverage: 19:466/469 of query aligns to 29:485/492 of 6b5hA

query
sites
6b5hA

F

F

P

P

V

V

I

Y

D

N

P

P

A

A

T

T

G

G

R

E

P

Q

F

V

A

C

D

E

A

V

P

Q

L

E

A

A

S

D

T

K

A

A

D

D

L

I

D

D

A

K

A

A

V

V

A

Q

A

A

R

R

R

L

A

A

F

F

P

S

-

L

-

G

-

S

G

V

W

W

A

R

T

M

P

D

I

A

E

S

D

E

R

R

A

G

A

R

A

L

I

L

L

D

A

K

I

L

A

A

D

D

S

L

I

V

E

E

A

R

A

D

K

R

D

A

E

V

L

L

A

A

R

T

L

M

L

E

S

S

A

L

E

N

Q

G

G

G

K

K

P

P

V

F

P

L

N

Q

A

A

V

F

G

Y

-
x
V

E

D

I

L

M

Q

G
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G

A

V

L

I

A

K

W

T

A

F

R

R

A

Y

T

Y

A

A

G

G

L

W

R

A

P

D

A

K

V

I

D

H

V

G

L

M

K

T

-

I

-

P

-

V

D

D

D

G

D

D

S

Y

V

F

R

T

V

F

E

T

V

R

H

H

R

-

K

E

P

P

L

I

G

G

V

V

V

C

A

G

S

Q

I
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I

S
x
I

P

P

W
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W

N
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N

F
|
F

P

P

V

L

M

L

I

M

A

F

I

A

W
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W

H

K

I

I

I

A

P

P

G

A

L

L

V

C

A

C

G

G

N

N

T

T

V

V

M

I

K
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K

P

P

S

A

S

E

F

Q

T

T

P

P

L

L

A

S

A

A

L

L

R

Y

M

M

-

G

V

A

E

L

I

I

A

K

N

E

A

A

H

G

L

F

P

P

G

G

V

V

L

I

N

N

S

I

V

L

T

P

G

G

E

Y

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x
G

V

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E

T

I

A

G
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G

R

A

A

A

I

I

A

A

S

S

H

H

P

I

G

G

I

I

D

D

K

K

I

I

V

A

F
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F

T
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T

G
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G

S
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S

T

T

P

E

T
x
V

G

G

R

K

S

L

I

I

M

Q

-

E

A

A

D

A

G

G

A

R

A

S

N

N

L

L

K

K

R

R

L

V

T

T

L

L

E
|
E

L
|
L

G

G

N

K

D

S

A

P

A

N

I

I

V

I

L

F

P

A

D

D

A

A

D

D

V

L

D

D

K

Y

V

A

A

V

A

E

K

Q

I

A

F

H

A
x
Q

K

G

A

V

F

F

G
x
F

N

N

S

Q

G

G

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Q

I

C

C
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C

A
x
T

A

A

V

G

K

S

R

R

V

I

Y

F

V

V

H

E

E

E

S

S

I

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E

A

E

L

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A

V

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K

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S

A

V

E

E

M

R

A

A

R

K

T

R

A

R

V

V

G

G

P

S

G

P

S

F

D

D

A

P

A

T

S

T

Q

E

F

Q

G

G

P

P

V

Q

Q

I

N

D

R

K

K

K

Q

Q

F

Y

D

N

L

K

V

I

R

L

A

E

L

L

A

I

D

Q

D

S

A

G

R

V

A

A

H

E

G

G

G

A

R

K

F

L

L

E

A

C

G

G

E

K

A

G

R

L

E

G

G

R

D

K

G

G

Y

F

F

F

F

I

P

E

L

P

S

T

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V

V

F

V

S

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N

V

V

T

T

D

D

G

D

M

M

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R

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I

V

A

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F
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F

G

G

P

P

I

V

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Q

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R

Y

F

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K

D

T

P

M

E

D

D

E

A

V

L

I

A

E

R

R

A

A

N

N

A

N

N

S

E

D

N

F

G

G

L

L

G

V

G

A

S

A

V

V

W

F

S

T

A

N

D

D

P

I

A

N

A

K

A

A

L

L

A

T

F

V

A

S

Q

S

R

A

L

M

E

Q

A

A

G

G

T

T

V

V

W

W

V

I

N

N

D

C

H

Y

A
x
N

S

A

I
x
L

S
x
N

P

A

D

Q

V

S

P

P

F
|
F

G

G

A

F

K

K

Q

M

S

S

G

G

V

N

G

G

T

R

E
|
E

F

M

G

G

L

E

Y

F

G

G

L

L

E

R

E

E

Y

Y

M

S

Q

E

L

V

Q

K

T

T

V

V

R

T

V

V

active site: N161 (= N145), E260 (= E241), C294 (= C275), E468 (= E449)
binding 1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide: V112 (vs. gap), G116 (= G102), F162 (= F146), W169 (= W153), Q284 (≠ A265), F288 (≠ G269), T295 (≠ A276), N449 (≠ A430), L451 (≠ I432), N452 (≠ S433), F457 (= F438)
binding nicotinamide-adenine-dinucleotide: I157 (= I141), I158 (≠ S142), W160 (= W144), N161 (= N145), K184 (= K168), G217 (vs. gap), G221 (= G203), F235 (= F217), T236 (= T218), G237 (= G219), S238 (= S220), V241 (≠ T223), E260 (= E241), L261 (= L242), C294 (= C275), F393 (= F374)

6b5gA Aldh1a2 liganded with NAD and (3-ethoxythiophen-2-yl){4-[4-nitro-3- (pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone (compound 6-118) (see paper)
39% identity, 96% coverage: 19:466/469 of query aligns to 29:485/492 of 6b5gA

query
sites
6b5gA

F

F

P

P

V

V

I

Y

D

N

P

P

A

A

T

T

G

G

R

E

P

Q

F

V

A

C

D

E

A

V

P

Q

L

E

A

A

S

D

T

K

A

A

D

D

L

I

D

D

A

K

A

A

V

V

A

Q

A

A

R

R

R

L

A

A

F

F

P

S

-

L

-

G

-

S

G

V

W

W

A

R

T

M

P

D

I

A

E

S

D

E

R

R

A

G

A

R

A

L

I

L

L

D

A

K

I

L

A

A

D

D

S

L

I

V

E

E

A

R

A

D

K

R

D

A

E

V

L

L

A

A

R

T

L

M

L

E

S

S

A

L

E

N

Q

G

G

G

K

K

P

P

V

F

P

L

N

Q

A

A

V

F

G

Y

-

V

E

D

I

L

M

Q

G

G

A

V

L

I

A

K

W

T

A

F

R

R

A

Y

T

Y

A

A

G

G

L

W

R

A

P

D

A

K

V

I

D

H

V

G

L

M

K

T

-

I

-

P

-

V

D

D

D

G

D

D

S

Y

V

F

R

T

V

F

E

T

V

R

H

H

R

-

K

E

P

P

L

I

G

G

V

V

V

C

A

G

S

Q

I
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I

S
x
I

P
|
P

W
|
W

N
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N

F
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F

P

P

V

L

M
x
L

I
x
M

A

F

I

A

W
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W

H

K

I

I

I

A

P

P

G

A

L

L

V

C

A

C

G

G

N

N

T

T

V

V

M

I

K
|
K

P

P

S

A

S
x
E

F

Q

T

T

P

P

L

L

A

S

A

A

L

L

R

Y

M

M

-

G

V

A

E

L

I

I

A

K

N

E

A

A

H

G

L

F

P

P

G

G

V

V

L

I

N

N

S

I

V

L

T

P

G

G

E

Y

-
x
G

V

P

E

T

I

A

G
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G

R

A

A

A

I

I

A

A

S

S

H

H

P

I

G

G

I

I

D

D

K

K

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I

V

A

F
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F

T
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T

G
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G

S
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S

T

T

P

E

T
x
V

G

G

R

K

S

L

I

I

M

Q

-

E

A

A

D

A

G

G

A

R

A

S

N

N

L

L

K

K

R

R

L

V

T

T

L

L

E
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E

L
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L

G

G

N

K

D

S

A

P

A

N

I

I

V

I

L

F

P

A

D

D

A

A

D

D

V

L

D

D

K

Y

V

A

A

V

A

E

K

Q

I

A

F

H

A

Q

K

G

A

V

F

F

G
x
F

N

N

S

Q

G

G

Q

Q

I
x
C

C
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C

A
x
T

A

A

V

G

K

S

R

R

V

I

Y

F

V

V

H

E

E

E

S

S

I

I

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Y

D

E

A

E

L

F

A

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K

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A

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M

R

A

A

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T

R

A

R

V

V

G

G

P

S

G

P

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F

D

D

A

P

A

T

S

T

Q

E

F

Q

G

G

P

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Q

Q

I

N

D

R

K

K

K

Q

Q

F

Y

D

N

L

K

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A

E

L

L

A

I

D

Q

D

S

A

G

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V

A

A

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G

G

G

A

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K

F

L

L

E

A

C

G

G

E

K

A

G

R

L

E

G

G

R

D

K

G

G

Y

F

F

F

F

I

P

E

L

P

S

T

V

V

V

F

V

S

D

N

V

V

T

T

D

D

G

D

M

M

R

R

I

I

V

A

D

K

E

E

E
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E

Q

I

F
|
F

G

G

P

P

I

V

L

Q

P

E

V

I

I

L

R

R

Y

F

S

K

D

T

P

M

E

D

D

E

A

V

L

I

A

E

R

R

A

A

N

N

A

N

N

S

E

D

N

F

G

G

L

L

G

V

G

A

S

A

V

V

W

F

S

T

A

N

D

D

P

I

A

N

A

K

A

A

L

L

A

T

F

V

A

S

Q

S

R

A

L

M

E

Q

A

A

G

G

T

T

V

V

W

W

V

I

N

N

D

C

H

Y

A
x
N

S

A

I
x
L

S

N

P

A

D

Q

V

S

P

P

F

F

G

G

A

F

K

K

Q

M

S

S

G

G

V

N

G

G

T

R

E
|
E

F

M

G

G

L

E

Y

F

G

G

L

L

E

R

E

E

Y

Y

M

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Q

E

L

V

Q

K

T

T

V

V

R

T

V

V

active site: N161 (= N145), E260 (= E241), C294 (= C275), E468 (= E449)
binding (3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone: F162 (= F146), L165 (≠ M149), W169 (= W153), F288 (≠ G269), C293 (≠ I274), C294 (= C275), T295 (≠ A276), N449 (≠ A430), L451 (≠ I432)
binding nicotinamide-adenine-dinucleotide: I157 (= I141), I158 (≠ S142), P159 (= P143), W160 (= W144), N161 (= N145), M166 (≠ I150), K184 (= K168), E187 (≠ S171), G217 (vs. gap), G221 (= G203), F235 (= F217), T236 (= T218), G237 (= G219), S238 (= S220), V241 (≠ T223), E260 (= E241), L261 (= L242), C294 (= C275), E391 (= E372), F393 (= F374)

6aljA Aldh1a2 liganded with NAD and compound win18,446 (see paper)
39% identity, 96% coverage: 19:466/469 of query aligns to 29:485/492 of 6aljA

query
sites
6aljA

F

F

P

P

V

V

I

Y

D

N

P

P

A

A

T

T

G

G

R

E

P

Q

F

V

A

C

D

E

A

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P

Q

L

E

A

A

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T

K

A

A

D

D

L

I

D

D

A

K

A

A

V

V

A

Q

A

A

R

R

R

L

A

A

F

F

P

S

-

L

-

G

-

S

G

V

W

W

A

R

T

M

P

D

I

A

E

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D

E

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R

A

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K

I

L

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A

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E

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K

R

D

A

E

V

L

L

A

A

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M

L

E

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S

A

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E

N

Q

G

G

G

K

K

P

P

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F

P

L

N

Q

A

A

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F

G

Y

-

V

E

D

I

L

M

Q

G
|
G

A

V

L

I

A

K

W

T

A

F

R

R

A

Y

T

Y

A

A

G

G

L

W

R

A

P

D

A

K

V

I

D

H

V

G

L

M

K

T

-

I

-

P

-

V

D

D

D

G

D

D

S

Y

V

F

R

T

V

F

E

T

V

R

H

H

R

-

K

E

P

P

L

I

G

G

V

V

V

C

A

G

S

Q

I
|
I

S
x
I

P
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P

W
|
W

N
|
N

F
|
F

P

P

V

L

M
x
L

I
x
M

A

F

I

A

W
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W

H

K

I

I

I

A

P

P

G

A

L

L

V

C

A

C

G

G

N

N

T

T

V

V

M

I

K
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K

P

P

S

A

S
x
E

F

Q

T

T

P

P

L

L

A

S

A

A

L

L

R

Y

M

M

-

G

V

A

E

L

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K

N

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A

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F

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P

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G

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V

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G

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Y

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x
G

V

P

E

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I

A

G
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G

R

A

A

A

I

I

A

A

S

S

H

H

P

I

G

G

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I

D

D

K

K

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I

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A

F
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F

T

T

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G

S
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S

T

T

P

E

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x
V

G

G

R

K

S

L

I

I

M

Q

-

E

A

A

D

A

G

G

A

R

A

S

N

N

L

L

K

K

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R

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T

T

L

L

E
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E

L

L

G

G

N

K

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A

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P

A

D

D

A

A

D

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V

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D

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V

A

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K

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I

A

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K

G

A

V

F

F

G

F

N

N

S

Q

G

G

Q

Q

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x
C

C
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C

A

T

A

A

V

G

K

S

R

R

V

I

Y

F

V

V

H

E

E

E

S

S

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A

E

L

F

A

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A

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E

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A

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active site: N161 (= N145), E260 (= E241), C294 (= C275), E468 (= E449)
binding N,N'-(octane-1,8-diyl)bis(2,2-dichloroacetamide): G116 (= G102), F162 (= F146), L165 (≠ M149), M166 (≠ I150), W169 (= W153), E260 (= E241), C293 (≠ I274), C294 (= C275), L451 (≠ I432), N452 (≠ S433), A453 (≠ P434)
binding nicotinamide-adenine-dinucleotide: I157 (= I141), I158 (≠ S142), P159 (= P143), W160 (= W144), N161 (= N145), K184 (= K168), E187 (≠ S171), G217 (vs. gap), G221 (= G203), F235 (= F217), G237 (= G219), S238 (= S220), V241 (≠ T223), Q341 (= Q322), K344 (≠ L325), E391 (= E372), F393 (= F374)

O94788 Retinal dehydrogenase 2; RALDH 2; RalDH2; Aldehyde dehydrogenase family 1 member A2; ALDH1A2; Retinaldehyde-specific dehydrogenase type 2; RALDH(II); EC 1.2.1.36 from Homo sapiens (Human) (see 6 papers)
39% identity, 96% coverage: 19:466/469 of query aligns to 55:511/518 of O94788

query
sites
O94788

F

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A110 (= A71) to V: in dbSNP:rs35365164
Q182 (≠ S140) to K: in DIH4; decreased retinoic acid biosynthetic process
IPW 184:186 (≠ SPW 142:144) binding
KPAE 210:213 (≠ KPSS 168:171) binding
STE 264:266 (≠ STP 220:222) binding
C320 (= C275) active site, Nucleophile
R347 (≠ A302) to H: in DIH4; decreased expression; dbSNP:rs141245344
V348 (= V303) to I: in dbSNP:rs4646626
KQYNK 366:370 (≠ KQFDL 321:325) binding
A383 (≠ G338) to T: in DIH4; uncertain significance; dbSNP:rs749124508
E417 (= E372) binding
E436 (≠ A391) to K: in dbSNP:rs34744827
S461 (≠ A416) to Y: in DIH4; decreased retinoic acid biosynthetic process

Sites not aligning to the query:

50 E → G: in dbSNP:rs34266719

Q63639 Retinal dehydrogenase 2; RALDH 2; RalDH2; Aldehyde dehydrogenase family 1 member A2; ALDH1A2; Retinaldehyde-specific dehydrogenase type 2; RALDH(II); EC 1.2.1.36 from Rattus norvegicus (Rat) (see paper)
39% identity, 96% coverage: 19:466/469 of query aligns to 55:511/518 of Q63639

query
sites
Q63639

F

F

P

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IPW 184:186 (≠ SPW 142:144) binding
KPAE 210:213 (≠ KPSS 168:171) binding

7qk9A Crystal structure of the aldh1a3-atp complex (see paper)
37% identity, 96% coverage: 17:466/469 of query aligns to 28:486/489 of 7qk9A

query
sites
7qk9A

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P
|
P

W
|
W

N

N

F

F

P

P

V

L

M

L

I

M

A

L

I

V

W

W

H

K

I

L

I

A

P

P

G

A

L

L

V

C

A

C

G

G

N

N

T

T

V

M

V

V

M

L

K
|
K

P

P

S

A

S
x
E

F

Q

T

T

P

P

L

L

A

T

A

A

L

L

R

Y

M

L

V

G

E

S

-

L

I

I

A

K

N

E

A

A

H

G

L

F

P

P

G

G

V

V

L

V

N

N

S

I

V

V

T

P

G

G

-

F

E
x
G

V

P

E

T

I

V

G
|
G

R

A

A

A

I

I

A

S

S

S

H

H

P

P

G

Q

I

I

D

N

K

K

I

I

V

A

F
|
F

T

T

G

G

S
|
S

T

T

P

E

T
x
V

G

G

R

K

S

L

I

V

M

K

-

E

A

A

D

A

G

S

A

R

A

S

N

N

L

L

K

K

R

R

L

V

T

T

L

L

E

E

L

L

G

G

N

K

D

N

A

P

A

C

I

I

V

V

L

C

P

A

D

D

A

A

D

D

V

L

D

D

K

L

V

A

A

V

A

E

K

C

I

A

F

H

A

Q

K

G

A

V

F

F

G

F

N

N

S

Q

G

G

Q

Q

I

C

C

C

A

T

A

A

V

A

K

S

R

R

V

V

Y

F

V

V

H

E

E

E

S

Q

I

V

H

Y

D

S

A

E

L

F

A

V

E

R

K

R

L

S

A

V

E

E

M

Y

A

A

R

K

T

K

A

R

V

P

V

V

G

G

P

D

G

P

S

F

D

D

A

V

A

K

S

T

Q

E

F

Q

G

G

P

P

V

Q

Q

I

N

D

R

Q

K

K

Q

Q

F

F

D

D

L

K

V

I

R

L

A

E

L

L

A

I

D

E

D

S

A

G

R

K

A

K

H

E

G

G

G

A

R

K

F

L

L

E

A

C

G

G

E

S

A

A

R

M

E

E

G

D

D

K

G

G

Y

L

F

F

F

I

P

K

L

P

S

T

V

V

V

F

V

S

D

E

V

V

T

T

D

D

G

N

M

M

R

R

I

I

V

A

D

K

E

E

Q

I

F

F

G

G

P

P

I

V

L

Q

P

P

V

I

I

L

R

K

Y

F

S

K

D

S

P

I

E

E

D

E

A

V

L

I

A

K

R

R

A

A

N

N

A

S

N

T

E

D

N

Y

G

G

L

L

G

T

G

A

S

A

V

V

W

F

S

T

A

K

D

N

P

L

A

D

A

K

A

A

L

L

A

K

F

L

A

A

Q

S

R

A

L

L

E

E

A

S

G

G

T

T

V

V

W

W

V

I

N

N

D

C

H

Y

A

N

S

A

I

L

S

Y

P

A

D

Q

V

A

P

P

F

F

G

G

A

F

K

K

Q

M

S

S

G

G

V

N

G

G

T

R

E

E

F

L

G

G

L

E

Y

Y

G

A

L

L

E

A

E

E

Y

Y

M

T

Q

E

L

V

Q

K

T

T

V

V

R

T

V

I

binding adenosine-5'-triphosphate: I158 (= I141), T159 (≠ S142), P160 (= P143), W161 (= W144), K185 (= K168), E188 (≠ S171), G218 (≠ E199), G222 (= G203), F236 (= F217), S239 (= S220), V242 (≠ T223)

7a6qB Crystal structure of human aldehyde dehydrogenase 1a3 in complex with selective nr6 inhibitor compound (see paper)
37% identity, 96% coverage: 17:466/469 of query aligns to 29:487/489 of 7a6qB

query
sites
7a6qB

E

K

T

K

F

F

P
x
A

V
x
T

I
x
C

D

N

P
|
P

A

S

T

T

G

R

R

E

P

Q

F

I

A

C

D

E

A

V

P

E

L

E

A

G

S

D

T

K

A

P

D

D

L

V

D

D

A

K

A

A

V

V

A

E

A

A

R

Q

R

V

A

A

F

F

P

Q

G

R

-

G

-

S

-

P

W

W

A

R

T

L

P

D

I

A

E

L

D

S

R

R

A

G

A

R

A

L

I

L

L

H

A

Q

I

L

A

A

D

D

S

L

I

V

E

E

A

R

A

D

K

R

D

A

E

T

L

L

A

A

R

A

L

L

L

E

S

T

A

M

E
x
D

Q

T

G

G

K

K

P

P

V

F

P

L

N

H

A

A

V

F

G

F

-

I

E

D

I

L

M

E

G
|
G

A

C

L

I

A

R

W

T

A

L

R

R

A

Y

T

F

A

A

G

G

L

W

R

A

P

D

A

K

V

I

D

Q

-

G

-

K

V

T

L

I

K

P

D

T

D
|
D

D

D

S
x
N

V

V

R

V

V

C

E

F

V

T

H

R

R

H

K

E

P

P

L

I

G

G

V

V

V

C

A

G

S

A

I
|
I

S

T

P

P

W
|
W

N
|
N

F

F

P

P

V

L

M

L

I

M

A

L

I

V

W

W

H

K

I

L

I

A

P

P

G

A

L

L

V

C

A

C

G

G

N

N

T

T

V

M

V

V

M

L

K
|
K

P

P

S

A

S
x
E

F
x
Q

T

T

P

P

L

L

A

T

A

A

L

L

R

Y

M

L

V

G

E

S

-

L

I

I

A

K

N

E

A

A

H

G

L

F

P

P

G

G

V

V

L

V

N

N

S

I

V

V

T

P

G

G

-
x
F

E
x
G

V

P

E

T

I

V

G
|
G

R

A

A

A

I

I

A

S

S

S

H

H

P

P

G

Q

I

I

D

N

K

K

I

I

V

A

F

F

T

T

G

G

S
|
S

T

T

P

E

T
x
V

G

G

R

K

S

L

I

V

M

K

-

E

A

A

D

A

G

S

A

R

A

S

N

N

L

L

K

K

R

R

L

V

T

T

L

L

E
|
E

L

L

G

G

N

K

D

N

A

P

A

C

I

I

V

V

L

C

P

A

D

D

A

A

D

D

V

L

D

D

K

L

V

A

A

V

A

E

K

C

I

A

F

H

A

Q

K

G

A

V

F

F

G

F

N

N

S

Q

G

G

Q

Q

I

C

C
|
C

A

T

A

A

V

A

K

S

R

R

V

V

Y

F

V

V

H

E

E

E

S

Q

I

V

H

Y

D

S

A

E

L

F

A

V

E

R

K

R

L

S

A

V

E

E

M

Y

A

A

R

K

T

K

A

R

V

P

V

V

G

G

P

D

G

P

S

F

D

D

A

V

A

K

S

T

Q

E

F

Q

G

G

P

P

V

Q

Q
x
I

N
x
D

R

Q

K
|
K

Q

Q

F

F

D

D

L

K

V

I

R

L

A

E

L

L

A

I

D

E

D

S

A

G

R

K

A

K

H

E

G

G

G

A

R

K

F

L

L

E

A

C

G

G

E

S

A

A

R

M

E

E

G

D

D

K

G

G

Y

L

F

F

F

I

P

K

L

P

S

T

V

V

V

F

V

S

D

E

V

V

T

T

D

D

G

N

M

M

R

R

I

I

V

A

D

K

E

E

Q

I

F

F

G

G

P

P

I

V

L

Q

P

P

V

I

I

L

R

K

Y

F

S

K

D

S

P

I

E

E

D

E

A

V

L

I

A

K

R

R

A

A

N

N

A

S

N

T

E

D

N

Y

G

G

L

L

G

T

G

A

S

A

V

V

W

F

S

T

A

K

D

N

P

L

A

D

A

K

A

A

L

L

A

K

F

L

A

A

Q

S

R

A

L

L

E

E

A

S

G

G

T

T

V

V

W

W

V

I

N

N

D

C

H

Y

A
x
N

S

A

I
x
L

S

Y

P
x
A

D

Q

V

A

P

P

F

F

G

G

A

F

K

K

Q

M

S

S

G

G

V

N

G

G

T

R

E
|
E

F

L

G

G

L

E

Y

Y

G

A

L

L

E

A

E

E

Y

Y

M

T

Q

E

L

V

Q

K

T

T

V

V

R

T

V

I

active site: N163 (= N145), E262 (= E241), C296 (= C275), E470 (= E449)
binding nicotinamide-adenine-dinucleotide: I159 (= I141), W162 (= W144), K186 (= K168), E189 (≠ S171), G219 (≠ E199), G223 (= G203), S240 (= S220), V243 (≠ T223), K342 (= K321)
binding (3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium: A32 (≠ P20), T33 (≠ V21), C34 (≠ I22), P36 (= P24), D103 (≠ E88), E189 (≠ S171), Q190 (≠ F172), F218 (vs. gap), I339 (≠ Q318), D340 (≠ N319)
binding 3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile: G118 (= G102), D141 (= D123), N143 (≠ S125), N451 (≠ A430), L453 (≠ I432), A455 (≠ P434)

7a6qA Crystal structure of human aldehyde dehydrogenase 1a3 in complex with selective nr6 inhibitor compound (see paper)
37% identity, 96% coverage: 17:466/469 of query aligns to 29:487/489 of 7a6qA

query
sites
7a6qA

E

K

T

K

F

F

P

A

V

T

I

C

D

N

P

P

A

S

T

T

G

R

R

E

P

Q

F

I

A

C

D

E

A

V

P

E

L

E

A

G

S

D

T

K

A

P

D

D

L

V

D

D

A

K

A

A

V

V

A

E

A

A

R

Q

R

V

A

A

F

F

P

Q

G

R

-

G

-

S

-

P

W

W

A

R

T

L

P

D

I

A

E

L

D

S

R

R

A

G

A

R

A

L

I

L

L

H

A

Q

I

L

A

A

D

D

S

L

I

V

E

E

A

R

A

D

K

R

D

A

E

T

L

L

A

A

R

A

L

L

L

E

S

T

A

M

E

D

Q

T

G

G

K

K

P

P

V

F

P

L

N

H

A

A

V

F

G

F

-

I

E

D

I

L

M

E

G
|
G

A

C

L

I

A

R

W

T

A

L

R

R

A

Y

T

F

A

A

G

G

L

W

R

A

P

D

A

K

V

I

D

Q

-

G

-

K

V

T

L

I

K

P

D

T

D
|
D

D

D

S
x
N

V

V

R

V

V

C

E

F

V

T

H

R

R

H

K

E

P

P

L

I

G

G

V

V

V

C

A

G

S

A

I
|
I

S
x
T

P

P

W
|
W

N
|
N

F

F

P

P

V

L

M

L

I

M

A

L

I

V

W

W

H

K

I

L

I

A

P

P

G

A

L

L

V

C

A

C

G

G

N

N

T

T

V

M

V

V

M

L

K
|
K

P

P

S
x
A

S
x
E

F

Q

T

T

P

P

L

L

A

T

A

A

L

L

R

Y

M

L

V

G

E

S

-

L

I

I

A

K

N

E

A

A

H

G

L

F

P

P

G

G

V

V

L

V

N

N

S

I

V

V

T

P

G

G

-

F

E
x
G

V

P

E

T

I

V

G
|
G

R

A

A

A

I

I

A

S

S

S

H

H

P

P

G

Q

I

I

D

N

K

K

I

I

V

A

F

F

T

T

G

G

S
|
S

T

T

P

E

T
x
V

G

G

R

K

S

L

I

V

M

K

-

E

A

A

D

A

G

S

A

R

A

S

N

N

L

L

K

K

R

R

L

V

T

T

L

L

E
|
E

L

L

G

G

N

K

D

N

A

P

A

C

I

I

V

V

L

C

P

A

D

D

A

A

D

D

V

L

D

D

K

L

V

A

A

V

A

E

K

C

I

A

F

H

A

Q

K

G

A

V

F

F

G

F

N

N

S

Q

G

G

Q

Q

I

C

C
|
C

A

T

A

A

V

A

K

S

R

R

V

V

Y

F

V

V

H

E

E

E

S

Q

I

V

H

Y

D

S

A

E

L

F

A

V

E

R

K

R

L

S

A

V

E

E

M

Y

A

A

R

K

T

K

A

R

V

P

V

V

G

G

P

D

G

P

S

F

D

D

A

V

A

K

S

T

Q

E

F

Q

G

G

P

P

V

Q

Q

I

N

D

R

Q

K
|
K

Q

Q

F

F

D

D

L
x
K

V

I

R

L

A

E

L

L

A

I

D

E

D

S

A

G

R

K

A

K

H

E

G

G

G

A

R

K

F

L

L

E

A

C

G

G

E

S

A

A

R

M

E

E

G

D

D

K

G

G

Y

L

F

F

F

I

P

K

L

P

S

T

V

V

V

F

V

S

D

E

V

V

T

T

D

D

G

N

M

M

R

R

I

I

V

A

D

K

E

E

Q

I

F

F

G

G

P

P

I

V

L

Q

P

P

V

I

I

L

R

K

Y

F

S

K

D

S

P

I

E

E

D

E

A

V

L

I

A

K

R

R

A

A

N

N

A

S

N

T

E

D

N

Y

G

G

L

L

G

T

G

A

S

A

V

V

W

F

S

T

A

K

D

N

P

L

A

D

A

K

A

A

L

L

A

K

F

L

A

A

Q

S

R

A

L

L

E

E

A

S

G

G

T

T

V

V

W

W

V

I

N

N

D

C

H

Y

A
x
N

S

A

I
x
L

S
x
Y

P

A

D

Q

V

A

P

P

F

F

G

G

A

F

K

K

Q

M

S

S

G

G

V

N

G

G

T

R

E
|
E

F

L

G

G

L

E

Y

Y

G

A

L

L

E

A

E

E

Y

Y

M

T

Q

E

L

V

Q

K

T

T

V

V

R

T

V

I

active site: N163 (= N145), E262 (= E241), C296 (= C275), E470 (= E449)
binding nicotinamide-adenine-dinucleotide: I159 (= I141), T160 (≠ S142), W162 (= W144), K186 (= K168), A188 (≠ S170), E189 (≠ S171), G219 (≠ E199), G223 (= G203), S240 (= S220), V243 (≠ T223), K342 (= K321), K346 (≠ L325)
binding 3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile: G118 (= G102), D141 (= D123), N143 (≠ S125), N451 (≠ A430), L453 (≠ I432), Y454 (≠ S433)

5fhzA Human aldehyde dehydrogenase 1a3 complexed with NAD(+) and retinoic acid (see paper)
37% identity, 96% coverage: 17:466/469 of query aligns to 29:487/489 of 5fhzA

query
sites
5fhzA

E

K

T

K

F

F

P

A

V

T

I

C

D

N

P

P

A

S

T

T

G

R

R

E

P

Q

F

I

A

C

D

E

A

V

P

E

L

E

A

G

S

D

T

K

A

P

D

D

L

V

D

D

A

K

A

A

V

V

A

E

A

A

R

Q

R

V

A

A

F

F

P

Q

G

R

-

G

-

S

-

P

W

W

A

R

T

L

P

D

I

A

E

L

D

S

R

R

A

G

A

R

A

L

I

L

L

H

A

Q

I

L

A

A

D

D

S

L

I

V

E

E

A

R

A

D

K

R

D

A

E

T

L

L

A

A

R

A

L

L

L

E

S

T

A

M

E

D

Q

T

G

G

K

K

P

P

V

F

P

L

N

H

A

A

V

F

G

F

-

I

E

D

I

L

M

E

G
|
G

A

C

L

I

A
x
R

W

T

A

L

R

R

A

Y

T

F

A

A

G

G

L

W

R

A

P

D

A

K

V

I

D

Q

-

G

-

K

V

T

L

I

K

P

D

T

D

D

S

N

V

V

R

V

V

C

E

F

V

T

H

R

R

H

K

E

P

P

L

I

G

G

V

V

V

C

A

G

S

A

I
|
I

S
x
T

P

P

W
|
W

N
|
N

F
|
F

P

P

V

L

M

L

I
x
M

A

L

I

V

W
|
W

H

K

I

L

I

A

P

P

G

A

L

L

V

C

A

C

G

G

N

N

T

T

V

M

V

V

M

L

K
|
K

P

P

S

A

S
x
E

F

Q

T

T

P

P

L

L

A

T

A

A

L

L

R

Y

M

L

V

G

E

S

-

L

I

I

A

K

N

E

A

A

H

G

L

F

P

P

G

G

V

V

L

V

N

N

S

I

V

V

T

P

G

G

-

F

E
x
G

V

P

E

T

I

V

G
|
G

R

A

A

A

I

I

A

S

S

S

H

H

P

P

G

Q

I

I

D

N

K

K

I

I

V

A

F
|
F

T

T

G
|
G

S
|
S

T
|
T

P

E

T
x
V

G

G

R

K

S

L

I

V

M

K

-

E

A

A

D

A

G

S

A

R

A

S

N

N

L

L

K

K

R

R

L

V

T

T

L

L

E
|
E

L

L

G
|
G

G

G

N

K

D

N

A

P

A

C

I

I

V

V

L

C

P

A

D

D

A

A

D

D

V

L

D

D

K

L

V

A

A

V

A

E

K

C

I

A

F

H

A

Q

K

G

A

V

F

F

G

F

N

N

S

Q

G

G

Q

Q

I
x
C

C
|
C

A

T

A

A

V

A

K

S

R

R

V

V

Y

F

V

V

H

E

E

E

S

Q

I

V

H

Y

D

S

A

E

L

F

A

V

E

R

K

R

L

S

A

V

E

E

M

Y

A

A

R

K

T

K

A

R

V

P

V

V

G

G

P

D

G

P

S

F

D

D

A

V

A

K

S

T

Q

E

F

Q

G

G

P

P

V

Q

Q

I

N

D

R

Q

K

K

Q
|
Q

F

F

D

D

L

K

V

I

R

L

A

E

L

L

A

I

D

E

D

S

A

G

R

K

A

K

H

E

G

G

G

A

R

K

F

L

L

E

A

C

G

G

E

S

A

A

R

M

E

E

G

D

D

K

G

G

Y

L

F

F

F

I

P

K

L

P

S

T

V

V

V

F

V

S

D

E

V

V

T

T

D

D

G

N

M

M

R

R

I

I

V

A

D

K

E

E

E
|
E

Q

I

F

F

G

G

P

P

I

V

L

Q

P

P

V

I

I

L

R

K

Y

F

S

K

D

S

P

I

E

E

D

E

A

V

L

I

A

K

R

R

A

A

N

N

A

S

N

T

E

D

N

Y

G

G

L

L

G

T

G

A

S

A

V

V

W

F

S

T

A

K

D

N

P

L

A

D

A

K

A

A

L

L

A

K

F

L

A

A

Q

S

R

A

L

L

E

E

A

S

G

G

T

T

V

V

W

W

V

I

N

N

D

C

H

Y

A

N

S

A

I
x
L

S

Y

P

A

D

Q

V

A

P

P

F

F

G

G

A

F

K

K

Q

M

S

S

G

G

V

N

G

G

T

R

E
|
E

F

L

G

G

L

E

Y

Y

G

A

L

L

E

A

E

E

Y

Y

M

T

Q

E

L

V

Q

K

T

T

V

V

R

T

V

I

active site: N163 (= N145), K186 (= K168), E262 (= E241), C296 (= C275), E393 (= E372), E470 (= E449)
binding nicotinamide-adenine-dinucleotide: I159 (= I141), T160 (≠ S142), W162 (= W144), K186 (= K168), E189 (≠ S171), G219 (≠ E199), G223 (= G203), F237 (= F217), G239 (= G219), S240 (= S220), T241 (= T221), V243 (≠ T223), G264 (= G243), Q343 (= Q322), E393 (= E372)
binding retinoic acid: G118 (= G102), R121 (≠ A105), F164 (= F146), M168 (≠ I150), W171 (= W153), C295 (≠ I274), C296 (= C275), L453 (≠ I432)

P17202 Aminoaldehyde dehydrogenase BADH; 4-trimethylammoniobutyraldehyde dehydrogenase BADH; Aminobutyraldehyde dehydrogenase BADH; Betaine aldehyde dehydrogenase; SoBADH; EC 1.2.1.-; EC 1.2.1.47; EC 1.2.1.19; EC 1.2.1.8 from Spinacia oleracea (Spinach) (see 3 papers)
37% identity, 98% coverage: 5:464/469 of query aligns to 9:482/497 of P17202

query
sites
P17202

R

Q

L

L

I

F

V

I

D

D

G

G

K

E

-

W

-

R

-

E

P

P

L

I

A

K

M

-

A

K

E

N

T

R

F

I

P

P

V

V

I
|
I

D

N

P

P

A

S

T

T

G

E

R

E

P

I

F

I

A

G

D

D

A

I

P

P

L

A

A

A

S

T

T

A

A

E

D

D

L

V

D

E

A

V

A

A

V

V

A

V

A

A

R

R

A

A

F

F

-

R

P

N

G

N

W

W

A

S

A

A

T

T

P

S

I

G

E

A

D

H

R

R

A

A

A

T

A

Y

I

L

L

R

A

A

I

I

A

A

D

A

S

K

I

I

E

T

A

E

A

K

K

K

D

D

E

H

L

F

A

V

R

K

L

L

L

E

S

T

A

I

E
x
D

Q

S

G

G

K

K

P

P

V

F

P

D

N

E

A

A

V

V

G

L

E

D

I

I

M

D

G

D

A

V

L

A

A

S

W

C

A

F

R

E

A

Y

T

F

A

A

G

G

L

Q

R

A

P

E

A

A

V

L

D

D

-

G

-

K

-

Q

-

K

-

A

-

P

V

V

L

T

K

L

D

P

D

M

D

E

S

R

V

F

R

K

V

S

E

H

V

V

H

L

R

R

K

Q

P

P

L

L

G

G

V

V

A

G

S

L

I

I

S
|
S

P
|
P

W
|
W

N

N

F
x
Y

P

P

V

L

M

L

I

M

A

A

I

T

W
|
W

H

K

I

I

I

A

P

P

G

A

L

L

V

A

A

A

G

G

N

C

T

T

V

A

V

V

M

L

K
|
K

P
|
P

S
|
S

S
x
E

F
x
L

T

A

P

S

L

V

A

T

A

C

L

L

R

E

M

F

V

G

E

E

I

V

A

C

N

N

-

E

A

V

H

G

L

L

P

P

G

G

V

V

L

L

N

N

S

I

V

L

T

T

G

G

E

L

-

G

V

P

E

D

I

A

G

G

R

A

A

P

I

L

A

V

S

S

H

H

P

P

G

D

I

V

D

D

K

K

I

I

V

A

F

F

T

T

G

G

S
|
S

T
x
S

P
x
A

T
|
T

G

G

R

S

S

K

I

V

M

M

A

A

D

S

G

A

A

A

A

Q

N

L

L
x
V

K

K

R

P

L

V

T

T

L

L

E

E

L
|
L

G

G

N

K

D

S

A

P

A

I

I

V

V

V

L

F

P

E

D

D

A

V

D

D

V

I

D

D

K

K

V

V

A

V

A

E

K

W

I

T

F

I

A

F

K

G

A

C

F

F

G
x
W

N

T

S

N

G

G

Q

Q

I

I

C

C

A

S

A

A

V

T

K

S

R

R

V

L

Y

L

V

V

H

H

E

E

S

S

I

I

H

A

D

A

A

E

L

F

A

V

E

D

K

K

L

L

A

V

E

K

M

W

A

T

R

K

T

N

A

I

V

K

V

I

G

S

P

D

G

P

S

F

D

E

A

E

A

G

S

C

Q

R

F

L

G

G

P

P

V

V

Q

I

N

S

R

K

K

G

Q

Q

F

Y

D

D

L

K

V

I

R

M

A

K

L

F

A

I

D

S

D

T

A

A

R

K

A

S

H

E

G

G

G

A

R

T

F

I

L

L

A

Y

G

G

E

S

A

R

R

P

E

E

-

H

-

L

G

K

D

K

G

G

Y

Y

F

Y

F

I

P

E

L

P

S

T

V

I

V

V

V

T

D

D

V

I

T

S

D

T

G

S

M

M

R

Q

I

I

V

W

D

K

E

E

E
|
E

Q

V

F

F

G

G

P

P

I

V

L

L

P

C

V

V

I

K

R

T

Y

F

S

S

D

S

P

E

E

D

D

E

A

A

L

I

A

A

R

L

A

A

N

N

A

D

N

T

E

E

N

Y

G

G

L

L

G

A

S

A

V

V

W

F

S

S

A

N

D

D

P

L

A

E

A

R

A

C

L

E

A

R

F

I

A

T

Q

K

R

A

L

L

E

E

A

V

G

G

T
x
A

V

V

W

W

V

V

N

N

D

C

H

S

A

Q

S

P

I
x
C

S

F

P

V

D

Q

V

A

P

P

F
x
W

G

G

A

I

K
|
K

Q

R

S

S

G

G

V

F

G

G

T

R

E

E

F

L

G

G

L

E

Y

W

G

G

L

I

E

Q

E

N

Y

Y

M

L

Q

N

L

I

Q

K

T

Q

V

V

I28 (= I22) binding
D96 (≠ E88) binding
SPW 156:158 (= SPW 142:144) binding
Y160 (≠ F146) mutation to A: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-(trimethylamino)butanal.
W167 (= W153) mutation to A: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-aminobutanal.
KPSE 182:185 (≠ KPSS 168:171) binding
L186 (≠ F172) binding
SSAT 236:239 (≠ STPT 220:223) binding
V251 (≠ L235) binding in other chain
L258 (= L242) binding
W285 (≠ G269) mutation to A: Decreases binding affinity for betaine aldehyde.
E390 (= E372) binding
A441 (≠ T423) mutation to I: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-aminobutanal.
C450 (≠ I432) mutation to S: Loss of partial inactivation by betaine aldehyde in the absence of NAD(+).
W456 (≠ F438) binding ; mutation to A: Decreases binding affinity for betaine aldehyde.
K460 (= K442) binding

P47895 Retinaldehyde dehydrogenase 3; RALDH-3; RalDH3; Aldehyde dehydrogenase 6; Aldehyde dehydrogenase family 1 member A3; ALDH1A3; EC 1.2.1.36 from Homo sapiens (Human) (see 2 papers)
37% identity, 96% coverage: 17:466/469 of query aligns to 47:505/512 of P47895

query
sites
P47895

E

K

T

K

F

F

P

A

V

T

I

C

D

N

P

P

A

S

T

T

G

R

R

E

P

Q

F

I

A

C

D

E

A

V

P

E

L

E

A

G

S

D

T

K

A

P

D

D

L

V

D

D

A

K

A

A

V

V

A

E

A

A

R

Q

R

V

A

A

F

F

P

Q

G

R

-

G

-

S

-

P

W

W

A
x
R

A

R

T

L

P

D

I

A

E

L

D

S

R

R

A

G

A

R

A

L

I

L

L

H

A

Q

I

L

A

A

D

D

S

L

I

V

E

E

A

R

A

D

K

R

D

A

E

T

L

L

A

A

R

A

L

L

L

E

S

T

A

M

E

D

Q

T

G

G

K

K

P

P

V

F

P

L

N

H

A

A

V

F

G

F

-

I

E

D

I

L

M

E

G

G

A

C

L

I

A

R

W

T

A

L

R

R

A

Y

T

F

A

A

G

G

L

W

R

A

P

D

A

K

V

I

D

Q

-

G

-

K

V

T

L

I

K

P

D

T

D

D

S

N

V

V

R

V

V

C

E

F

V

T

H

R

R

H

K

E

P

P

L

I

G

G

V

V

V

C

A

G

S

A

I

I

S

T

P

P

W

W

N

N

F

F

P

P

V

L

M

L

I

M

A

L

I

V

W

W

H

K

I

L

I

A

P

P

G

A

L

L

V

C

A

C

G

G

N

N

T

T

V

M

V

V

M

L

K
|
K

P

P

S

A

S
x
E

F

Q

T

T

P

P

L

L

A

T

A

A

L

L

R

Y

M

L

V

G

E

S

-

L

I

I

A

K

N

E

A

A

H

G

L

F

P

P

G

G

V

V

L

V

N

N

S

I

V

V

T

P

G

G

-

F

E

G

V

P

E

T

I

V

G

G

R

A

A

A

I

I

A

S

S

S

H

H

P

P

G

Q

I

I

D

N

K

K

I

I

V

A

F

F

T

T

G
|
G

S
|
S

T
|
T

P
x
E

T
x
V

G
|
G

R

K

S

L

I

V

M

K

-

E

A

A

D

A

G

S

A

R

A

S

N

N

L

L

K

K

R

R

L

V

T

T

L

L

E

E

L

L

G

G

N

K

D

N

A

P

A

C

I

I

V

V

L

C

P

A

D

D

A

A

D

D

V

L

D

D

K

L

V

A

A

V

A

E

K

C

I

A

F

H

A

Q

K

G

A

V

F

F

G

F

N

N

S

Q

G

G

Q

Q

I

C

C

C

A

T

A

A

V

A

K

S

R

R

V

V

Y

F

V

V

H

E

E

E

S

Q

I

V

H

Y

D

S

A

E

L

F

A

V

E

R

K

R

L

S

A

V

E

E

M

Y

A

A

R

K

T

K

A

R

V

P

V

V

G

G

P

D

G

P

S

F

D

D

A

V

A

K

S

T

Q

E

F

Q

G

G

P

P

V

Q

Q

I

N

D

R

Q

K

K

Q
|
Q

F

F

D

D

L

K

V

I

R

L

A

E

L

L

A

I

D

E

D

S

A

G

R

K

A

K

H

E

G

G

G

A

R

K

F

L

L

E

A

C

G

G

E

S

A

A

R

M

E

E

G

D

D

K

G

G

Y

L

F

F

F

I

P

K

L

P

S

T

V

V

V

F

V

S

D

E

V

V

T

T

D

D

G

N

M

M

R

R

I

I

V

A

D

K

E

E

E
|
E

Q

I

F

F

G

G

P

P

I

V

L

Q

P

P

V

I

I

L

R

K

Y

F

S

K

D

S

P

I

E

E

D

E

A

V

L

I

A

K

R

R

A

A

N

N

A

S

N

T

E

D

N

Y

G

G

L

L

G

T

G

A

S

A

V

V

W

F

S

T

A

K

D

N

P

L

A

D

A

K

A

A

L

L

A

K

F

L

A

A

Q

S

R

A

L

L

E

E

A

S

G

G

T

T

V

V

W

W

V

I

N

N

D

C

H

Y

A

N

S

A

I

L

S

Y

P

A

D

Q

V

A

P

P

F

F

G

G

A

F

K

K

Q

M

S

S

G

G

V

N

G

G

T

R

E

E

F

L

G

G

L

E

Y

Y

G
x
A

L

L

E

A

E

E

Y

Y

M

T

Q

E

L

V

Q

K

T

T

V

V

R

T

V

I

R89 (≠ A56) to C: in MCOP8; does not affect ALDH1A3 expression; results in strongly reduced protein levels; dbSNP:rs397514652
K204 (= K168) binding
E207 (≠ S171) binding
GSTEVG 257:262 (≠ GSTPTG 219:224) binding
Q361 (= Q322) binding
E411 (= E372) binding
A493 (≠ G454) to P: in MCOP8; does not affect ALDH1A3 expression; results in strongly reduced protein levels; dbSNP:rs397514653

Sites not aligning to the query:

1 modified: Initiator methionine, Removed
2 modified: N-acetylalanine

4wb9A Human aldh1a1 complexed with nadh (see paper)
38% identity, 96% coverage: 17:466/469 of query aligns to 28:486/493 of 4wb9A

query
sites
4wb9A

E

K

T

K

F

F

P

P

V

V

I

F

D

N

P

P

A

A

T

T

G

E

R

E

P

E

F

L

A

C

D

Q

A

V

P

E

L

E

A

G

S

D

T

K

A

E

D

D

L

V

D

D

A

K

A

A

V

V

A

K

A

A

R

R

R

Q

A

A

F

F

-

Q

-

I

-

G

P

S

G

P

W

W

A

R

A

T

T

M

P

D

I

A

E

S

D

E

R

R

A

G

A

R

A

L

I

L

L

Y

A

K

I

L

A

A

D

D

S

L

I

I

E

E

A

R

A

D

K

R

D

L

E

L

L

L

A

A

R

T

L

M

L

E

S

S

A

M

E

N

Q

G

G

G

K

K

P

L

V

Y

P

S

N

N

A

A

-

Y

V

L

G

N

E

D

I

L

M

A

G

G

A

C

L

I

A

K

W

T

A

L

R

R

A

Y

T

C

A

A

G

G

L

W

R

A

P

D

A

K

V

I

D

Q

-

G

-

R

V

T

L

I

K

P

D

I

D

D

D

G

S

N

V

F

R

F

V

T

E

Y

V

T

H

R

R

H

K

E

P

P

L

I

G

G

V

V

V

C

A

G

S

Q

I
|
I

S
x
I

P
|
P

W
|
W

N
|
N

F

F

P

P

V

L

M

V

I

M

A

L

I

I

W

W

H

K

I

I

I

G

P

P

G

A

L

L

V

S

A

C

G

G

N

N

T

T

V

V

M

V

K
|
K

P

P

S

A

S
x
E

F

Q

T

T

P

P

L

L

A

T

A

A

L

L

R

H

M

V

V

A

E

S

-

L

I

I

A

K

N

E

A

A

H

G

L

F

P

P

G

G

V

V

L

V

N

N

S

I

V

V

T

P

G

G

E

Y

-
x
G

V

P

E

T

I

A

G
|
G

R

A

A

A

I

I

A

S

S

S

H

H

P

M

G

D

I

I

D

D

K

K

I

V

V

A

F
|
F

T
|
T

G
|
G

S
|
S

T

T

P

E

T
x
V

G

G

R

K

S

L

I

I

M

K

-

E

A

A

D

A

G

G

A

K

A

S

N

N

L

L

K

K

R

R

L

V

T

T

L

L

E
|
E

L

L

G
|
G

G

G

N

K

D

S

A

P

A

C

I

I

V

V

L

L

P

A

D

D

A

A

D

D

V

L

D

D

K

N

V

A

A

V

A

E

K

F

I

A

F

H

A

H

K

G

A

V

F

F

G

Y

N

H

S

Q

G

G

Q

Q

I

C

C
|
C

A

I

A

A

V

A

K

S

R

R

V

I

Y

F

V

V

H

E

E

E

S

S

I

I

H

Y

D

D

A

E

L

F

A

V

E

R

K

R

L

S

A

V

E

E

M

R

A

A

R

K

T

K

A

Y

V

I

V

L

G

G

-

N

P

P

G

L

S

T

D

P

A

G

A

V

S

T

Q

Q

F

-

G

G

P

P

V

Q

Q

I

N

D

R

K

K

E

Q
|
Q

F

Y

D

D

L
x
K

V

I

R

L

A

D

L

L

A

I

D

E

D

S

A

G

R

K

A

K

H

E

G

G

G

A

R

K

F

L

L

E

A

C

G

G

E

G

A

P

R

W

E

G

G

N

D

K

G

G

Y

Y

F

F

F

V

P

Q

L

P

S

T

V

V

V

F

V

S

D

N

V

V

T

T

D

D

G

E

M

M

R

R

I

I

V

A

D

K

E

E

E
|
E

Q

I

F
|
F

G

G

P

P

I

V

L

Q

P

Q

V

I

I

M

R

K

Y

F

S

K

D

S

P

L

E

D

D

D

A

V

L

I

A

K

R

R

A

A

N

N

A

N

N

T

E

F

N

Y

G

G

L

L

G

S

G

A

S

G

V

V

W

F

S

T

A

K

D

D

P

I

A

D

A

K

A

A

L

I

A

T

F

I

A

S

Q

S

R

A

L

L

E

Q

A

A

G

G

T

T

V

V

W

W

V

V

N

N

D

C

H

Y

A

G

S

V

I

V

S

S

P

A

D

Q

V

C

P

P

F

F

G

G

A

F

K

K

Q

M

S

S

G

G

V

N

G

G

T

R

E
|
E

F

L

G

G

L

E

Y

Y

G

G

L

F

E

H

E

E

Y

Y

M

T

Q

E

L

V

Q

K

T

T

V

V

R

T

V

V

active site: N162 (= N145), K185 (= K168), E261 (= E241), C295 (= C275), E392 (= E372), E469 (= E449)
binding 1,4-dihydronicotinamide adenine dinucleotide: I158 (= I141), I159 (≠ S142), P160 (= P143), W161 (= W144), N162 (= N145), K185 (= K168), E188 (≠ S171), G218 (vs. gap), G222 (= G203), F236 (= F217), T237 (= T218), G238 (= G219), S239 (= S220), V242 (≠ T223), G263 (= G243), C295 (= C275), Q342 (= Q322), K345 (≠ L325), E392 (= E372), F394 (= F374)

5teiA Structure of human aldh1a1 with inhibitor cm039
38% identity, 96% coverage: 17:466/469 of query aligns to 28:486/493 of 5teiA

query
sites
5teiA

E

K

T

K

F

F

P

P

V

V

I

F

D

N

P

P

A

A

T

T

G

E

R

E

P

E

F

L

A

C

D

Q

A

V

P

E

L

E

A

G

S

D

T

K

A

E

D

D

L

V

D

D

A

K

A

A

V

V

A

K

A

A

R

R

R

Q

A

A

F

F

-

Q

-

I

-

G

P

S

G

P

W

W

A

R

A

T

T

M

P

D

I

A

E

S

D

E

R

R

A

G

A

R

A

L

I

L

L

Y

A

K

I

L

A

A

D

D

S

L

I

I

E

E

A

R

A

D

K

R

D

L

E

L

L

L

A

A

R

T

L

M

L

E

S

S

A

M

E

N

Q

G

G

G

K

K

P

L

V

Y

P

S

N

N

A

A

-

Y

V

L

G
x
S

E

D

I

L

M

A

G

G

A

C

L

I

A

K

W

T

A

L

R

R

A

Y

T

C

A

A

G

G

L

W

R

A

P

D

A

K

V

I

D

Q

-

G

-

R

V

T

L

I

K

P

D

I

D

D

D

G

S

N

V

F

R

F

V

T

E

Y

V

T

H

R

R

H

K

E

P

P

L

I

G

G

V

V

V

C

A

G

S

Q

I
|
I

S
x
I

P
|
P

W
|
W

N
|
N

F
|
F

P

P

V

L

M

V

I

M

A

L

I

I

W

W

H

K

I

I

I

G

P

P

G

A

L

L

V

S

A

C

G

G

N

N

T

T

V

V

M

V

K
|
K

P

P

S

A

S
x
E

F

Q

T

T

P

P

L

L

A

T

A

A

L

L

R

H

M

V

V

A

E

S

-

L

I

I

A

K

N

E

A

A

H

G

L

F

P

P

G

G

V

V

L

V

N

N

S

I

V

V

T

P

G

G

E

Y

V
x
G

E

P

I

T

-

A

G
|
G

R
x
A

A

A

I

I

A

S

S

S

H

H

P

M

G

D

I

I

D

D

K

K

I

V

V

A

F
|
F

T
|
T

G
|
G

S
|
S

T

T

P

E

T
x
V

G

G

R

K

S

L

I

I

M

K

-

E

A

A

D

A

G

G

A

K

A

S

N

N

L

L

K

K

R

R

L

V

T

T

L

L

E
|
E

L

L

G

G

N

K

D

S

A

P

A

C

I

I

V

V

L

L

P

A

D

D

A

A

D

D

V

L

D

D

K

N

V

A

A

V

A

E

K

F

I

A

F

H

A
x
H

K
x
G

A

V

F

F

G
x
Y

N

H

S

Q

G

G

Q

Q

I

C

C
|
C

A

I

A

A

V

A

K

S

R

R

V

I

Y

F

V

V

H

E

E

E

S

S

I

I

H

Y

D

D

A

E

L

F

A

V

E

R

K

R

L

S

A

V

E

E

M

R

A

A

R

K

T

K

A

Y

V

I

V

L

G

G

-

N

P

P

G

L

S

T

D

P

A

G

A

V

S

T

Q

Q

F

-

G

G

P

P

V

Q

Q

I

N

D

R

K

K

E

Q
|
Q

F

Y

D

D

L
x
K

V

I

R

L

A

D

L

L

A

I

D

E

D

S

A

G

R

K

A

K

H

E

G

G

G

A

R

K

F

L

L

E

A

C

G

G

E

G

A

P

R

W

E

G

G

N

D

K

G

G

Y

Y

F

F

F

V

P

Q

L

P

S

T

V

V

V

F

V

S

D

N

V

V

T

T

D

D

G

E

M

M

R

R

I

I

V

A

D

K

E

E

E
|
E

Q

I

F
|
F

G

G

P

P

I

V

L

Q

P

Q

V

I

I

M

R

K

Y

F

S

K

D

S

P

L

E

D

D

D

A

V

L

I

A

K

R

R

A

A

N

N

A

N

N

T

E

F

N

Y

G

G

L

L

G

S

G

A

S

G

V

V

W

F

S

T

A

K

D

D

P

I

A

D

A

K

A

A

L

I

A

T

F

I

A

S

Q

S

R

A

L

L

E

Q

A

A

G

G

T

T

V

V

W

W

V

V

N

N

D

C

H

Y

A
x
G

S

V

I
x
V

S

S

P

A

D

Q

V

C

P

P

F
|
F

G

G

A

F

K

K

Q

M

S

S

G

G

V

N

G

G

T

R

E
|
E

F

L

G

G

L

E

Y

Y

G

G

L

F

E

H

E

E

Y

Y

M

T

Q

E

L

V

Q

K

T

T

V

V

R

T

V

V

active site: N162 (= N145), K185 (= K168), E261 (= E241), C295 (= C275), E392 (= E372), E469 (= E449)
binding 6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one: S113 (≠ G98), F163 (= F146), H285 (≠ A265), G286 (≠ K266), Y289 (≠ G269), C295 (= C275), G450 (≠ A430), V452 (≠ I432), F458 (= F438)
binding 1,4-dihydronicotinamide adenine dinucleotide: I158 (= I141), I159 (≠ S142), P160 (= P143), W161 (= W144), N162 (= N145), K185 (= K168), E188 (≠ S171), G218 (≠ V200), G222 (= G203), A223 (≠ R204), F236 (= F217), T237 (= T218), G238 (= G219), S239 (= S220), V242 (≠ T223), C295 (= C275), Q342 (= Q322), K345 (≠ L325), E392 (= E372), F394 (= F374)

4x4lA Structure of human aldh1a1 with inhibitor cm037 (see paper)
38% identity, 96% coverage: 17:466/469 of query aligns to 28:486/493 of 4x4lA

query
sites
4x4lA

E

K

T

K

F

F

P

P

V

V

I

F

D

N

P

P

A

A

T

T

G

E

R

E

P

E

F

L

A

C

D

Q

A

V

P

E

L

E

A

G

S

D

T

K

A

E

D

D

L

V

D

D

A

K

A

A

V

V

A

K

A

A

R

R

R

Q

A

A

F

F

-

Q

-

I

-

G

P

S

G

P

W

W

A

R

A

T

T

M

P

D

I

A

E

S

D

E

R

R

A

G

A

R

A

L

I

L

L

Y

A

K

I

L

A

A

D

D

S

L

I

I

E

E

A

R

A

D

K

R

D

L

E

L

L

L

A

A

R

T

L

M

L

E

S

S

A

M

E

N

Q

G

G

G

K

K

P

L

V

Y

P

S

N

N

A

A

-

Y

V

L

G
x
S

E

D

I

L

M

A

G

G

A

C

L

I

A

K

W

T

A

L

R

R

A

Y

T

C

A

A

G

G

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R

A

P

D

A

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V

I

D

Q

-

G

-

R

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I

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P

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I

D

D

D

G

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N

V

F

R

F

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H

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R

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E

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P

L

I

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G

V

V

V

C

A

G

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I
|
I

S
x
I

P
|
P

W
|
W

N
|
N

F

F

P

P

V

L

M

V

I
x
M

A

L

I

I

W
|
W

H

K

I

I

I

G

P

P

G

A

L

L

V

S

A

C

G

G

N

N

T

T

V

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M

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|
K

P

P

S

A

S
x
E

F

Q

T

T

P

P

L

L

A

T

A

A

L

L

R

H

M

V

V

A

E

S

-

L

I

I

A

K

N

E

A

A

H

G

L

F

P

P

G

G

V

V

L

V

N

N

S

I

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V

T

P

G

G

E

Y

V
x
G

E

P

I

T

-

A

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|
G

R

A

A

A

I

I

A

S

S

S

H

H

P

M

G

D

I

I

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D

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K

I

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V

A

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|
F

T
|
T

G
|
G

S
|
S

T

T

P

E

T
x
V

G

G

R

K

S

L

I

I

M

K

-

E

A

A

D

A

G

G

A

K

A

S

N

N

L

L

K

K

R

R

L

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T

T

L

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E
|
E

L

L

G

G

N

K

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A

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A

C

I

I

V

V

L

L

P

A

D

D

A

A

D

D

V

L

D

D

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N

V

A

A

V

A

E

K

F

I

A

F

H

A

H

K

G

A

V

F

F

G
x
Y

N

H

S

Q

G

G

Q

Q

I

C

C
|
C

A

I

A

A

V

A

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R

R

V

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Y

F

V

V

H

E

E

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D

A

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A

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A

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E

E

M

R

A

A

R

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K

A

Y

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I

V

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G

G

-

N

P

P

G

L

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T

D

P

A

G

A

V

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T

Q

Q

F

-

G

G

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Y

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x
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L

A

I

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A

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A

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G

A

R

K

F

L

L

E

A

C

G

G

E

G

A

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R

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E

G

G

N

D

K

G

G

Y

Y

F

F

F

V

P

Q

L

P

S

T

V

V

V

F

V

S

D

N

V

V

T

T

D

D

G

E

M

M

R

R

I

I

V

A

D

K

E

E

E
|
E

Q

I

F
|
F

G

G

P

P

I

V

L

Q

P

Q

V

I

I

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Y

F

S

K

D

S

P

L

E

D

D

D

A

V

L

I

A

K

R

R

A

A

N

N

A

N

N

T

E

F

N

Y

G

G

L

L

G

S

G

A

S

G

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W

F

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S

R

A

L

L

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Q

A

A

G

G

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T

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V

W

W

V

V

N

N

D

C

H

Y

A
x
G

S

V

I

V

S

S

P

A

D

Q

V

C

P

P

F
|
F

G

G

A

F

K

K

Q

M

S

S

G

G

V

N

G

G

T

R

E
|
E

F

L

G

G

L

E

Y

Y

G

G

L

F

E

H

E

E

Y

Y

M

T

Q

E

L

V

Q

K

T

T

V

V

R

T

V

V

active site: N162 (= N145), K185 (= K168), E261 (= E241), C295 (= C275), E392 (= E372), E469 (= E449)
binding ethyl ({4-oxo-3-[3-(pyrrolidin-1-yl)propyl]-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetate: S113 (≠ G98), M167 (≠ I150), W170 (= W153), Y289 (≠ G269), G450 (≠ A430), F458 (= F438)
binding 1,4-dihydronicotinamide adenine dinucleotide: I158 (= I141), I159 (≠ S142), P160 (= P143), W161 (= W144), K185 (= K168), E188 (≠ S171), G218 (≠ V200), G222 (= G203), F236 (= F217), T237 (= T218), G238 (= G219), S239 (= S220), V242 (≠ T223), C295 (= C275), Q342 (= Q322), K345 (≠ L325), E392 (= E372), F394 (= F374)

P00352 Aldehyde dehydrogenase 1A1; 3-deoxyglucosone dehydrogenase; ALDH-E1; ALHDII; Aldehyde dehydrogenase family 1 member A1; Aldehyde dehydrogenase, cytosolic; Retinal dehydrogenase 1; RALDH 1; RalDH1; EC 1.2.1.19; EC 1.2.1.28; EC 1.2.1.3; EC 1.2.1.36 from Homo sapiens (Human) (see 7 papers)
38% identity, 96% coverage: 17:466/469 of query aligns to 36:494/501 of P00352

query
sites
P00352

E

K

T

K

F

F

P

P

V

V

I

F

D

N

P

P

A

A

T

T

G

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D

D

A

K

A

A

V

V

A

K

A

A

R

R

R

Q

A

A

F

F

-

Q

-

I

-

G

P

S

G

P

W

W

A

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A

T

T

M

P

D

I

A

E

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D

E

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A

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A

A

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D

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E

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D

L

E

L

L

L

A

A

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L

M

L

E

S

S

A

M

E

N

Q

G

G

G

K

K

P

L

V

Y

P

S

N

N

A

A

-

Y

V

L

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x
N

E

D

I

L

M

A

G

G

A

C

L

I

A

K

W

T

A

L

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R

A

Y

T

C

A

A

G

G

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A

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D

Q

-

G

-

R

V

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L

I

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I

D

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N

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R

F

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Y

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E

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P

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G

G

V

V

V

C

A

G

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I

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S
x
I

P
|
P

W
|
W

N
|
N

F

F

P

P

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L

M

V

I

M

A

L

I
|
I

W

W

H

K

I

I

I

G

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P

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A

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A

C

G

G

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N

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T

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K

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|
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x
A

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T

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P

L

L

A

T

A

A

L

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A

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-

L

I

I

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K

N

E

A

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L

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N

N

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G

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x
P

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T

-

A

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G

R

A

A

A

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M

G

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I

I

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D

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K

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G

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|
S

T

T

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E

T

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G

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K

S

L

I

I

M

K

-

E

A

A

D

A

G

G

A

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A

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N

N

L

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R

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T

T

L

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|
E

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L

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G

G

G

N

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A

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A

C

I

I

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V

L

L

P

A

D

D

A

A

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D

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L

D

D

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N

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A

A

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A

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K

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I

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H

A

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K

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A

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x
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|
C

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I

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A

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A

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E

E

M

R

A

A

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K

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Y

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I

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L

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G

-

N

P

P

G
x
L

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x
T

D
x
P

A
x
G

A
x
V

S
x
T

Q
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F

-

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G

P
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x
Q

Q
x
I

N
x
D

R
x
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Q

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D

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V
x
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x
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L

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E

D
x
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|
G

G
x
A

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x
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F
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L
x
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G

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x
G

A
x
P

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x
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E
x
G

G
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G

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Y

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F

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x
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V

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F

V
x
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x
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D

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E

M
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M

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R

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I

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x
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E
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E

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F

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G

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I
x
V

L
x
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P
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Q

V
x
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I
x
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x
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x
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x
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P
x
L

E
x
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D

A
x
V

L
x
I

A
x
K

R
|
R

A
|
A

N
|
N

A
x
N

N
x
T

E
x
F

N
x
Y

G
|
G

L
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L

G
x
S

G
x
A

S
x
G

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W
x
F

S
x
T

A
x
K

D
|
D

P
x
I

A
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A
x
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A
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A

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x
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A
x
T

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x
I

A
x
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x
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x
A

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L

E
x
Q

A
|
A

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G

T
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T

V
|
V

W
|
W

V
|
V

N
|
N

D
x
C

H
x
Y

A
x
G

S
x
V

I
x
V

S
|
S

P
x
A

D
x
Q

V
x
C

P
|
P

F
|
F

G
|
G

A
x
F

K
|
K

Q
x
M

S
|
S

G
|
G

V
x
N

G
|
G

T
x
R

E
|
E

F
x
L

G
|
G

L
x
E

Y
|
Y

G
|
G

L
x
F

E
x
H

E
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E

Y
|
Y

M
x
T

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x
E

L
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V

Q
x
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T

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V

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x
T

V
|
V

N121 (≠ G98) to S: in dbSNP:rs1049981
IPWN 167:170 (≠ SPWN 142:145) binding
I177 (= I152) to F: in dbSNP:rs8187929
KPAE 193:196 (≠ KPSS 168:171) binding
GP 226:227 (≠ VE 200:201) binding
GS 246:247 (= GS 219:220) binding
E269 (= E241) active site, Proton acceptor
ELG 269:271 (= ELG 241:243) binding
C302 (≠ I274) mutation C->A,S: Does not prevent inhibition by duocarmycin analogs.
C303 (= C275) active site, Nucleophile
EQYDK 349:353 (≠ KQFDL 321:325) binding
EIF 400:402 (≠ EQF 372:374) binding
G458 (≠ A430) mutation to N: No significant effect on aldehyde dehydrogenase activity. Prevents the inhibition by ALDH1A1-specific inhibitors.

Sites not aligning to the query:

1 modified: Initiator methionine, Removed
2 modified: N-acetylserine
336:501 Mediates interaction with PRMT3

7jwwA Crystal structure of human aldh1a1 bound to compound (r)-28 (see paper)
38% identity, 96% coverage: 17:466/469 of query aligns to 29:487/494 of 7jwwA

query
sites
7jwwA

E

K

T

K

F

F

P

P

V

V

I

F

D

N

P

P

A

A

T

T

G

E

R

E

P

E

F

L

A

C

D

Q

A

V

P

E

L

E

A

G

S

D

T

K

A

E

D

D

L

V

D

D

A

K

A

A

V

V

A

K

A

A

R

R

R

Q

A

A

F

F

-

Q

-

I

-

G

P

S

G

P

W

W

A

R

A

T

T

M

P

D

I

A

E

S

D

E

R

R

A

G

A

R

A

L

I

L

L

Y

A

K

I

L

A

A

D

D

S

L

I

I

E

E

A

R

A

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K

R

D

L

E

L

L

L

A

A

R

T

L

M

L

E

S

S

A

M

E

N

Q

G

G

G

K

K

P

L

V

Y

P

S

N

N

A

A

-

Y

V

L

G

S

E

D

I

L

M

A

G
|
G

A

C

L

I

A

K

W
x
T

A

L

R

R

A

Y

T

C

A

A

G

G

L

W

R

A

P

D

A

K

V

I

D

Q

-

G

-

R

V

T

L

I

K

P

D

I

D

D

D

G

S

N

V

F

R

F

V

T

E

Y

V

T

H

R

R

H

K

E

P

P

L

I

G

G

V

V

V

C

A

G

S

Q

I

I

S

I

P

P

W

W

N
|
N

F
|
F

P

P

V

L

M

V

I
x
M

A

L

I

I

W

W

H

K

I

I

I

G

P

P

G

A

L

L

V

S

A

C

G

G

N

N

T

T

V

V

M

V

K
|
K

P

P

S

A

S

E

F

Q

T

T

P

P

L

L

A

T

A

A

L

L

R

H

M

V

V

A

E

S

-

L

I

I

A

K

N

E

A

A

H

G

L

F

P

P

G

G

V

V

L

V

N

N

S

I

V

V

T

P

G

G

E

Y

-

G

V

P

E

T

I

A

G

G

R

A

A

A

I

I

A

S

S

S

H

H

P

M

G

D

I

I

D

D

K

K

I

V

V

A

F

F

T

T

G

G

S

S

T

T

P

E

T

V

G

G

R

K

S

L

I

I

M

K

-

E

A

A

D

A

G

G

A

K

A

S

N

N

L

L

K

K

R

R

L

V

T

T

L

L

E
|
E

L

L

G

G

N

K

D

S

A

P

A

C

I

I

V

V

L

L

P

A

D

D

A

A

D

D

V

L

D

D

K

N

V

A

A

V

A

E

K

F

I

A

F

H

A

H

K

G

A

V

F

F

G
x
Y

N

H

S

Q

G

G

Q

Q

I
x
C

C
|
C

A
x
I

A

A

V

A

K

S

R

R

V

I

Y

F

V

V

H

E

E

E

S

S

I

I

H

Y

D

D

A

E

L

F

A

V

E

R

K

R

L

S

A

V

E

E

M

R

A

A

R

K

T

K

A

Y

V

I

V

L

G

G

-

N

P

P

G

L

S

T

D

P

A

G

A

V

S

T

Q

Q

F

-

G

G

P

P

V

Q

Q

I

N

D

R

K

K

E

Q

Q

F

Y

D

D

L

K

V

I

R

L

A

D

L

L

A

I

D

E

D

S

A

G

R

K

A

K

H

E

G

G

G

A

R

K

F

L

L

E

A

C

G

G

E

G

A

P

R

W

E

G

G

N

D

K

G

G

Y

Y

F

F

F

V

P

Q

L

P

S

T

V

V

V

F

V

S

D

N

V

V

T

T

D

D

G

E

M

M

R

R

I

I

V

A

D

K

E

E

E
|
E

Q

I

F

F

G

G

P

P

I

V

L

Q

P

Q

V

I

I

M

R

K

Y

F

S

K

D

S

P

L

E

D

D

D

A

V

L

I

A

K

R

R

A

A

N

N

A

N

N

T

E

F

N

Y

G

G

L

L

G

S

G

A

S

G

V

V

W

F

S

T

A

K

D

D

P

I

A

D

A

K

A

A

L

I

A

T

F

I

A

S

Q

S

R

A

L

L

E

Q

A

A

G

G

T

T

V

V

W

W

V

V

N

N

D

C

H

Y

A

G

S

V

I
x
V

S

S

P

A

D

Q

V

C

P

P

F
|
F

G

G

A

F

K

K

Q

M

S

S

G

G

V

N

G

G

T

R

E
|
E

F

L

G

G

L

E

Y

Y

G

G

L

F

E

H

E

E

Y

Y

M

T

Q

E

L

V

Q

K

T

T

V

V

R

T

V

V

active site: N163 (= N145), K186 (= K168), E262 (= E241), C296 (= C275), E393 (= E372), E470 (= E449)
binding 5-{4-[(Z)-2-hydroxyethenyl]phenyl}-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one: G118 (= G102), T122 (≠ W106), F164 (= F146), M168 (≠ I150), Y290 (≠ G269), C295 (≠ I274), C296 (= C275), I297 (≠ A276), V453 (≠ I432), F459 (= F438)

7jwvA Crystal structure of human aldh1a1 bound to compound (r)-28 (see paper)
38% identity, 96% coverage: 17:466/469 of query aligns to 29:487/494 of 7jwvA

query
sites
7jwvA

E

K

T

K

F

F

P

P

V

V

I

F

D

N

P

P

A

A

T

T

G

E

R

E

P

E

F

L

A

C

D

Q

A

V

P

E

L

E

A

G

S

D

T

K

A

E

D

D

L

V

D

D

A

K

A

A

V

V

A

K

A

A

R

R

R

Q

A

A

F

F

-

Q

-

I

-

G

P

S

G

P

W

W

A

R

A

T

T

M

P

D

I

A

E

S

D

E

R

R

A

G

A

R

A

L

I

L

L

Y

A

K

I

L

A

A

D

D

S

L

I

I

E

E

A

R

A

D

K

R

D

L

E

L

L

L

A

A

R

T

L

M

L

E

S

S

A

M

E

N

Q

G

G

G

K

K

P

L

V

Y

P

S

N

N

A

A

-

Y

V

L

G

S

E

D

I

L

M

A

G
|
G

A

C

L

I

A

K

W
x
T

A

L

R

R

A

Y

T

C

A

A

G

G

L

W

R

A

P

D

A

K

V

I

D

Q

-

G

-

R

V

T

L

I

K

P

D

I

D

D

D

G

S

N

V

F

R

F

V

T

E

Y

V

T

H

R

R

H

K

E

P

P

L

I

G

G

V

V

V

C

A

G

S

Q

I

I

S

I

P

P

W

W

N
|
N

F
|
F

P

P

V

L

M

V

I
x
M

A

L

I

I

W

W

H

K

I

I

I

G

P

P

G

A

L

L

V

S

A

C

G

G

N

N

T

T

V

V

M

V

K
|
K

P

P

S

A

S

E

F

Q

T

T

P

P

L

L

A

T

A

A

L

L

R

H

M

V

V

A

E

S

-

L

I

I

A

K

N

E

A

A

H

G

L

F

P

P

G

G

V

V

L

V

N

N

S

I

V

V

T

P

G

G

E

Y

-

G

V

P

E

T

I

A

G

G

R

A

A

A

I

I

A

S

S

S

H

H

P

M

G

D

I

I

D

D

K

K

I

V

V

A

F

F

T

T

G

G

S

S

T

T

P

E

T

V

G

G

R

K

S

L

I

I

M

K

-

E

A

A

D

A

G

G

A

K

A

S

N

N

L

L

K

K

R

R

L

V

T

T

L

L

E
|
E

L

L

G

G

N

K

D

S

A

P

A

C

I

I

V

V

L

L

P

A

D

D

A

A

D

D

V

L

D

D

K

N

V

A

A

V

A

E

K

F

I

A

F

H

A

H

K

G

A

V

F

F

G
x
Y

N

H

S

Q

G

G

Q

Q

I
x
C

C
|
C

A
x
I

A

A

V

A

K

S

R

R

V

I

Y

F

V

V

H

E

E

E

S

S

I

I

H

Y

D

D

A

E

L

F

A

V

E

R

K

R

L

S

A

V

E

E

M

R

A

A

R

K

T

K

A

Y

V

I

V

L

G

G

-

N

P

P

G

L

S

T

D

P

A

G

A

V

S

T

Q

Q

F

-

G

G

P

P

V

Q

Q

I

N

D

R

K

K

E

Q

Q

F

Y

D

D

L

K

V

I

R

L

A

D

L

L

A

I

D

E

D

S

A

G

R

K

A

K

H

E

G

G

G

A

R

K

F

L

L

E

A

C

G

G

E

G

A

P

R

W

E

G

G

N

D

K

G

G

Y

Y

F

F

F

V

P

Q

L

P

S

T

V

V

V

F

V

S

D

N

V

V

T

T

D

D

G

E

M

M

R

R

I

I

V

A

D

K

E

E

E
|
E

Q

I

F

F

G

G

P

P

I

V

L

Q

P

Q

V

I

I

M

R

K

Y

F

S

K

D

S

P

L

E

D

D

D

A

V

L

I

A

K

R

R

A

A

N

N

A

N

N

T

E

F

N

Y

G

G

L

L

G

S

G

A

S

G

V

V

W

F

S

T

A

K

D

D

P

I

A

D

A

K

A

A

L

I

A

T

F

I

A

S

Q

S

R

A

L

L

E

Q

A

A

G

G

T

T

V

V

W

W

V

V

N

N

D

C

H

Y

A

G

S

V

I
x
V

S

S

P

A

D

Q

V

C

P

P

F
|
F

G

G

A

F

K

K

Q

M

S

S

G

G

V

N

G

G

T

R

E
|
E

F

L

G

G

L

E

Y

Y

G

G

L

F

E

H

E

E

Y

Y

M

T

Q

E

L

V

Q

K

T

T

V

V

R

T

V

V

active site: N163 (= N145), K186 (= K168), E262 (= E241), C296 (= C275), E393 (= E372), E470 (= E449)
binding 5-[4-(hydroxymethyl)phenyl]-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one: G118 (= G102), T122 (≠ W106), F164 (= F146), M168 (≠ I150), Y290 (≠ G269), C295 (≠ I274), I297 (≠ A276), V453 (≠ I432), F459 (= F438)

7jwuA Crystal structure of human aldh1a1 bound to compound (r)-28 (see paper)
38% identity, 96% coverage: 17:466/469 of query aligns to 29:487/494 of 7jwuA

query
sites
7jwuA

E

K

T

K

F

F

P

P

V

V

I

F

D

N

P

P

A

A

T

T

G

E

R

E

P

E

F

L

A

C

D

Q

A

V

P

E

L

E

A

G

S

D

T

K

A

E

D

D

L

V

D

D

A

K

A

A

V

V

A

K

A

A

R

R

R

Q

A

A

F

F

-

Q

-

I

-

G

P

S

G

P

W

W

A

R

A

T

T

M

P

D

I

A

E

S

D

E

R

R

A

G

A

R

A

L

I

L

L

Y

A

K

I

L

A

A

D

D

S

L

I

I

E

E

A

R

A

D

K

R

D

L

E

L

L

L

A

A

R

T

L

M

L

E

S

S

A

M

E

N

Q

G

G

G

K

K

P

L

V

Y

P

S

N

N

A

A

-

Y

V

L

G

S

E

D

I

L

M

A

G

G

A

C

L

I

A

K

W
x
T

A

L

R

R

A

Y

T

C

A

A

G

G

L

W

R

A

P

D

A

K

V

I

D

Q

-

G

-

R

V

T

L

I

K

P

D

I

D

D

D

G

S

N

V

F

R

F

V

T

E

Y

V

T

H

R

R

H

K

E

P

P

L

I

G

G

V

V

V

C

A

G

S

Q

I
|
I

S
x
I

P
|
P

W
|
W

N
|
N

F
|
F

P

P

V

L

M

V

I

M

A

L

I

I

W
|
W

H

K

I

I

I

G

P

P

G

A

L

L

V

S

A

C

G

G

N

N

T

T

V

V

M

V

K
|
K

P

P

S

A

S
x
E

F

Q

T

T

P

P

L

L

A

T

A

A

L

L

R

H

M

V

V

A

E

S

-

L

I

I

A

K

N

E

A

A

H

G

L

F

P

P

G

G

V

V

L

V

N

N

S

I

V

V

T

P

G

G

E

Y

-
x
G

V

P

E

T

I

A

G
|
G

R
x
A

A

A

I

I

A

S

S

S

H

H

P

M

G

D

I

I

D

D

K

K

I

V

V

A

F
|
F

T
|
T

G
|
G

S
|
S

T

T

P

E

T
x
V

G

G

R

K

S

L

I

I

M

K

-

E

A

A

D

A

G

G

A

K

A

S

N

N

L

L

K

K

R

R

L

V

T

T

L

L

E
|
E

L
|
L

G

G

N

K

D

S

A

P

A

C

I

I

V

V

L

L

P

A

D

D

A

A

D

D

V

L

D

D

K

N

V

A

A

V

A

E

K

F

I

A

F

H

A

H

K

G

A

V

F

F

G
x
Y

N

H

S

Q

G

G

Q

Q

I
x
C

C
|
C

A
x
I

A

A

V

A

K

S

R

R

V

I

Y

F

V

V

H

E

E

E

S

S

I

I

H

Y

D

D

A

E

L

F

A

V

E

R

K

R

L

S

A

V

E

E

M

R

A

A

R

K

T

K

A

Y

V

I

V

L

G

G

-

N

P

P

G

L

S

T

D

P

A

G

A

V

S

T

Q

Q

F

-

G

G

P

P

V

Q

Q

I

N

D

R

K

K

E

Q
|
Q

F

Y

D

D

L
x
K

V

I

R

L

A

D

L

L

A

I

D

E

D

S

A

G

R

K

A

K

H

E

G

G

G

A

R

K

F

L

L

E

A

C

G

G

E

G

A

P

R

W

E

G

G

N

D

K

G

G

Y

Y

F

F

F

V

P

Q

L

P

S

T

V

V

V

F

V

S

D

N

V

V

T

T

D

D

G

E

M

M

R

R

I

I

V

A

D

K

E

E

E
|
E

Q

I

F
|
F

G

G

P

P

I

V

L

Q

P

Q

V

I

I

M

R

K

Y

F

S

K

D

S

P

L

E

D

D

D

A

V

L

I

A

K

R

R

A

A

N

N

A

N

N

T

E

F

N

Y

G

G

L

L

G

S

G

A

S

G

V

V

W

F

S

T

A

K

D

D

P

I

A

D

A

K

A

A

L

I

A

T

F

I

A

S

Q

S

R

A

L

L

E

Q

A

A

G

G

T

T

V

V

W

W

V

V

N

N

D

C

H

Y

A

G

S

V

I
x
V

S

S

P

A

D

Q

V

C

P

P

F
|
F

G

G

A

F

K

K

Q

M

S

S

G

G

V

N

G

G

T

R

E
|
E

F

L

G

G

L

E

Y

Y

G

G

L

F

E

H

E

E

Y

Y

M

T

Q

E

L

V

Q

K

T

T

V

V

R

T

V

V

active site: N163 (= N145), K186 (= K168), E262 (= E241), C296 (= C275), E393 (= E372), E470 (= E449)
binding nicotinamide-adenine-dinucleotide: I159 (= I141), I160 (≠ S142), P161 (= P143), W162 (= W144), N163 (= N145), K186 (= K168), E189 (≠ S171), G219 (vs. gap), G223 (= G203), A224 (≠ R204), F237 (= F217), T238 (= T218), G239 (= G219), S240 (= S220), V243 (≠ T223), L263 (= L242), C296 (= C275), Q343 (= Q322), K346 (≠ L325), E393 (= E372), F395 (= F374)
binding 1-methyl-5-phenyl-6-{[(1R)-1-(pyridin-2-yl)ethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one: T122 (≠ W106), F164 (= F146), W171 (= W153), Y290 (≠ G269), C295 (≠ I274), I297 (≠ A276), V453 (≠ I432), F459 (= F438)

7jwtA Crystal structure of human aldh1a1 bound to compound (r)-28 (see paper)
38% identity, 96% coverage: 17:466/469 of query aligns to 29:487/494 of 7jwtA

query
sites
7jwtA

E

K

T

K

F

F

P

P

V

V

I

F

D

N

P

P

A

A

T

T

G

E

R

E

P

E

F

L

A

C

D

Q

A

V

P

E

L

E

A

G

S

D

T

K

A

E

D

D

L

V

D

D

A

K

A

A

V

V

A

K

A

A

R

R

R

Q

A

A

F

F

-

Q

-

I

-

G

P

S

G

P

W

W

A

R

A

T

T

M

P

D

I

A

E

S

D

E

R

R

A

G

A

R

A

L

I

L

L

Y

A

K

I

L

A

A

D

D

S

L

I

I

E

E

A

R

A

D

K

R

D

L

E

L

L

L

A

A

R

T

L

M

L

E

S

S

A

M

E

N

Q

G

G

G

K

K

P

L

V

Y

P

S

N

N

A

A

-

Y

V

L

G

S

E

D

I

L

M

A

G
|
G

A

C

L

I

A

K

W
x
T

A

L

R

R

A

Y

T

C

A

A

G

G

L

W

R

A

P

D

A

K

V

I

D

Q

-

G

-

R

V

T

L

I

K

P

D

I

D

D

D

G

S

N

V

F

R

F

V

T

E

Y

V

T

H

R

R

H

K

E

P

P

L

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G

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V

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A

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W

N
|
N

F
|
F

P

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M

V

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x
M

A

L

I

I

W
|
W

H

K

I

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P

P

G

A

L

L

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N

N

T

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|
K

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T

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N

N

D

C

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Y

A

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V

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x
V

S

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A

D

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V

C

P

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F
|
F

G

G

A

F

K

K

Q

M

S

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G

G

V

N

G

G

T

R

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|
E

F

L

G

G

L

E

Y

Y

G

G

L

F

E

H

E

E

Y

Y

M

T

Q

E

L

V

Q

K

T

T

V

V

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T

V

V

active site: N163 (= N145), K186 (= K168), E262 (= E241), C296 (= C275), E393 (= E372), E470 (= E449)
binding 6-{[(1R)-1-(3-hydroxyphenyl)ethyl]sulfanyl}-1-methyl-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one: G118 (= G102), T122 (≠ W106), F164 (= F146), M168 (≠ I150), W171 (= W153), Y290 (≠ G269), C295 (≠ I274), V453 (≠ I432), F459 (= F438)

Query Sequence

>Ga0059261_1680 Ga0059261_1680 NAD-dependent aldehyde dehydrogenases
VTGVRLIVDGKPLAMAETFPVIDPATGRPFADAPLASTADLDAAVAAARRAFPGWAATPI
EDRAAAILAIADSIEAAKDELARLLSAEQGKPVPNAVGEIMGALAWARATAGLRPAVDVL
KDDDSVRVEVHRKPLGVVASISPWNFPVMIAIWHIIPGLVAGNTVVMKPSSFTPLAALRM
VEIANAHLPPGVLNSVTGEVEIGRAIASHPGIDKIVFTGSTPTGRSIMADGAANLKRLTL
ELGGNDAAIVLPDADVDKVAAKIFAKAFGNSGQICAAVKRVYVHESIHDALAEKLAEMAR
TAVVGPGSDAASQFGPVQNRKQFDLVRALADDARAHGGRFLAGGEAREGDGYFFPLSVVV
DVTDGMRIVDEEQFGPILPVIRYSDPEDALARANANENGLGGSVWSADPAAALAFAQRLE
AGTVWVNDHASISPDVPFGGAKQSGVGTEFGLYGLEEYMQLQTVRVAKN

Or try a new SitesBLAST search

SitesBLAST's Database

SitesBLAST's database includes (1) SwissProt entries with experimentally-supported functional features; and (2) protein structures with bound ligands, from the BioLip database.

by Morgan Price, Arkin group
Lawrence Berkeley National Laboratory