SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing AZOBR_RS29750 FitnessBrowser__azobra:AZOBR_RS29750 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)

4neaA 1.90 angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betb) from staphylococcus aureus in complex with NAD+ and bme-free cys289 (see paper)
36% identity, 97% coverage: 11:478/484 of query aligns to 21:489/505 of 4neaA

query
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4neaA

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active site: N166 (= N153), K189 (= K176), E264 (= E253), C298 (= C287), E399 (= E386), E476 (= E465)
binding nicotinamide-adenine-dinucleotide: P164 (= P151), K189 (= K176), E192 (= E179), G222 (= G213), G226 (= G217), G242 (= G231), G243 (≠ S232), T246 (= T235), H249 (≠ R238), I250 (= I239), C298 (= C287), E399 (= E386), F401 (= F388)

6fkuA Structure and function of aldehyde dehydrogenase from thermus thermophilus: an enzyme with an evolutionarily-distinct c-terminal arm (recombinant protein with shortened c-terminal, in complex with NADP) (see paper)
39% identity, 94% coverage: 23:475/484 of query aligns to 29:493/511 of 6fkuA

query
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6fkuA

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active site: N159 (= N153), E261 (= E253), C295 (= C287), E483 (= E465)
binding nadp nicotinamide-adenine-dinucleotide phosphate: I155 (≠ V149), T156 (= T150), N159 (= N153), K182 (= K176), S184 (= S178), E185 (= E179), G214 (≠ A212), G215 (= G213), K216 (≠ P214), G220 (= G217), Q221 (≠ A218), F237 (= F229), T238 (= T230), G239 (= G231), S240 (= S232), V243 (≠ T235), E261 (= E253), L262 (= L254), C295 (= C287), R342 (≠ F333), F343 (≠ Q334), E404 (= E386), F406 (= F388)

P51977 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 Ovis aries (Sheep) (see 2 papers)
37% identity, 97% coverage: 11:479/484 of query aligns to 24:491/501 of P51977

query
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P51977

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I

F

G

A

V

H

N

Q

S

G

A

V

Y

F

F

Y

H

H

A

Q

G

G

Q

Q

R

C

C

C

T

I

A

A

T

A

G

S

R

R

F

L

I

F

V

V

E

E

D

E

S

S

I

I

H

Y

D

D

A

E

F

F

V

V

A

R

M

S

T

V

E

E

R

R

M

A

A

K

L

Y

R

V

V

L

G

G

H

N

A

P

L

L

L

T

P

P

E

G

T

V

Q

S

I

Q

G

G

P

P

V

Q

I

I

D

D

E

K

F
x
E

Q
|
Q

L
x
Y

T
x
E

K
|
K

N

I

L

L

H

D

Y

L

I

I

D

E

T

S

G

G

L

K

K

K

E

E

G

G

A

A

Q

K

L

L

A

E

S

C

G

G

R

P

L

W

D

G

R

-

P

-

T

N

R

K

G

G

W

Y

F

F

L

I

A

Q

P

P

T

T

L

V

F

F

T

S

E

D

T

V

S

T

N

D

A

D

M

M

T

R

I

I

N

A

R

K

E

E

E
|
E

V
x
I

F
|
F

G

G

P

P

V

V

A

Q

S

Q

V

I

I

M

R

K

V

F

K

K

D

S

Y

L

E

D

A

V

L

I

H

K

V

R

A

A

N

N

D

N

T

T

D

F

Y

Y

G

G

L

L

S

S

S

A

G

G

I

I

I

F

T

T

N

N

S

D

M

I

K

D

H

K

A

A

R

I

H

T

F

V

Q

S

A

S

N

A

I

L

Q

Q

A

S

G

G

M

T

T

V

M

W

L

V

N

N

L

C

P

Y

T

S

A

V

G

-

V

V

D

S

Y

A

H

Q

V

C

P

P

F

F

G

G

R

F

K

K

M

M

S

S

S

G

Y

N

G

G

P

-

R

R

E

E

Q

L

G

G

R

E

S

Y

A

G

I

F

E

H

F

E

Y

Y

T

T

I

E

I

V

K

K

T

T

IPWN 167:170 (≠ TPWN 150:153) binding NAD(+)
KPAE 193:196 (≠ KPSE 176:179) binding NAD(+)
GP 226:227 (= GP 213:214) binding NAD(+)
GS 246:247 (= GS 231:232) binding NAD(+)
ELG 269:271 (= ELG 253:255) binding NAD(+)
EQYEK 349:353 (≠ FQLTK 333:337) binding NAD(+)
EIF 400:402 (≠ EVF 386:388) binding NAD(+)

5ac0A Ovis aries aldehyde dehydrogenase 1a1 in complex with a duocarmycin analog (see paper)
37% identity, 97% coverage: 11:479/484 of query aligns to 17:484/494 of 5ac0A

query
sites
5ac0A

F

F

I

I

A

N

G

N

S

E

W

W

R

H

P

S

G

S

-

V

-

S

R

G

E

K

R

K

L

F

D

P

I

V

V

F

N

N

P

P

S

A

N

T

L

E

D

E

E

K

L

L

A

C

G

-

S

E

Y

V

S

E

L

E

A

G

G

D

A

K

D

E

D

D

V

V

A

D

E

K

A

A

V

V

A

K

A

A

R

R

A

Q

A

A

-

F

-

Q

-

I

Q

G

P

S

Q

P

W

W

R

R

A

T

A

M

T

D

V

A

E

S

Q

E

R

R

S

G

L

R

V

L

L

L

D

N

A

K

I

L

S

A

R

D

A

L

L

I

F

E

D

R

R

D

K

R

D

L

E

L

L

L

A

A

R

T

I

M

A

E

A

A

T

M

E

N

G

G

K

K

T

L

I

F

P

S

D

N

A

A

-

Y

L

L

G
x
M

E

D

I

L

T

G

R

G

A

C

A

I

H

K

L

T

A

L

R

R

F

Y

F

C

A

A

A

G

E

W

A

A

L

D

R

K

A

I

P

Q

G

G

E

R

T

T

L

I

G

-

S

-

V

P

R

M

P

D

G

G

V

N

E

F

V

F

D

T

V

Y

T

T

R

R

-

S

E

E

P

P

V

V

G

G

V

V

I

C

G

G

L

Q

V
x
I

T
x
I

P
|
P

W
|
W

N
|
N

F
|
F

P

P

V

L

A

L

T

M

P

F

M

L

W
|
W

K

K

I

I

A

G

P

P

A

A

L

L

A

S

F

C

G

G

N

N

A

T

V

V

I

V

W

V

K
|
K

P

P

S

A

E
|
E

K

Q

T

T

P

P

G

L

I

T

S

A

I

L

A

H

V

M

T

G

R

S

L

L

I

I

A

K

E

E

A

A

L

-

E

-

A

-

H

-

G

G

M

F

P

P

A

P

A

G

L

V

F

V

N

N

L

I

V

V

I

P

G

G

A

Y

G
|
G

P

P

N

T

I

A

G
|
G

A
|
A

A

A

V

I

V

S

D

S

A

H

-

M

-

D

V

V

D

D

A

K

V

V

S

A

F
|
F

T

T

G
|
G

S
|
S

V

T

N

E

T
x
V

G

G

R

K

R

L

I

I

A

K

V

E

R

A

C

A

A

G

E

K

-

S

R

N

M

L

I

K

R

R

V

V

Q

S

L

L

E
|
E

L

L

G
|
G

G

G

Q

K

N

S

P

P

L

C

V

I

V

V

L

F

G

A

D

D

A

A

D

D

P

L

E

D

R

N

A

A

A

V

E

E

I

F

G

A

V

H

N

Q

S

G

A

V

Y

F

F
x
Y

H

H

A

Q

G

G

Q

Q

R
x
C

C
|
C

T

I

A

A

T

A

G

S

R

R

F

L

I

F

V

V

E

E

D

E

S

S

I

I

H

Y

D

D

A

E

F

F

V

V

A

R

M

S

T

V

E

E

R

R

M

A

A

K

L

Y

R

V

V

L

G

G

H

N

A

P

L

L

L

T

P

P

E

G

T

V

Q

S

I

Q

G

G

P

P

V

Q

I

I

D

D

E

K

F

E

Q
|
Q

L

Y

T

E

K
|
K

N

I

L

L

H

D

Y

L

I

I

D

E

T

S

G

G

L

K

K

K

E

E

G

G

A

A

Q

K

L

L

A

E

S

C

G

G

R

P

L

W

D

G

R

-

P

-

T

N

R

K

G

G

W

Y

F

F

L

I

A

Q

P

P

T

T

L

V

F

F

T

S

E

D

T

V

S

T

N

D

A

D

M

M

T

R

I

I

N

A

R

K

E

E

E
|
E

V

I

F

F

G

G

P

P

V

V

A

Q

S

Q

V

I

I

M

R

K

V

F

K

K

D

S

Y

L

E

D

A

V

L

I

H

K

V

R

A

A

N

N

D

N

T

T

D

F

Y

Y

G

G

L

L

S

S

S

A

G

G

I

I

I

F

T

T

N

N

S

D

M

I

K

D

H

K

A

A

R

I

H

T

F

V

Q

S

A

S

N

A

I

L

Q

Q

A

S

G

G

M

T

T

V

M

W

L

V

N

N

L

C

P

Y

T

S

A

V

G

-

V

V

D

S

Y

A

H

Q

V

C

P

P

F

F

G

G

R

F

K

K

M

M

S

S

S

G

Y

N

G

G

P

-

R

R

E
|
E

Q

L

G

G

R

E

S

Y

A

G

I

F

E

H

F

E

Y

Y

T

T

I

E

I

V

K

K

T

T

active site: N163 (= N153), K186 (= K176), E262 (= E253), C296 (= C287), E393 (= E386), E470 (= E465)
binding 1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one: M114 (≠ G103), F164 (= F154), W171 (= W161), Y290 (≠ F281), C295 (≠ R286), C296 (= C287)
binding nicotinamide-adenine-dinucleotide: I159 (≠ V149), I160 (≠ T150), P161 (= P151), W162 (= W152), K186 (= K176), E189 (= E179), G219 (= G213), G223 (= G217), A224 (= A218), F237 (= F229), G239 (= G231), S240 (= S232), V243 (≠ T235), G264 (= G255), C296 (= C287), Q343 (= Q334), K346 (= K337), E393 (= E386)

5abmA Sheep aldehyde dehydrogenase 1a1 (see paper)
37% identity, 97% coverage: 11:479/484 of query aligns to 17:484/494 of 5abmA

query
sites
5abmA

F

F

I

I

A

N

G

N

S

E

W

W

R

H

P

S

G

S

-

V

-

S

R

G

E

K

R

K

L

F

D

P

I

V

V

F

N

N

P

P

S

A

N

T

L

E

D

E

E

K

L

L

A

C

G

-

S

E

Y

V

S

E

L

E

A

G

G

D

A

K

D

E

D

D

V

V

A

D

E

K

A

A

V

V

A

K

A

A

R

R

A

Q

A

A

-

F

-

Q

-

I

Q

G

P

S

Q

P

W

W

R

R

A

T

A

M

T

D

V

A

E

S

Q

E

R

R

S

G

L

R

V

L

L

L

D

N

A

K

I

L

S

A

R

D

A

L

L

I

F

E

D

R

R

D

K

R

D

L

E

L

L

L

A

A

R

T

I

M

A

E

A

A

T

M

E

N

G

G

K

K

T

L

I

F

P

S

D

N

A

A

-

Y

L

L

G

M

E

D

I

L

T

G

R

G

A

C

A

I

H

K

L

T

A

L

R

R

F

Y

F

C

A

A

A

G

E

W

A

A

L

D

R

K

A

I

P

Q

G

G

E

R

T

T

L

I

G

-

S

-

V

P

R

M

P

D

G

G

V

N

E

F

V

F

D

T

V

Y

T

T

R

R

-

S

E

E

P

P

V

V

G

G

V

V

I

C

G

G

L

Q

V
x
I

T
x
I

P
|
P

W
|
W

N
|
N

F

F

P

P

V

L

A

L

T

M

P

F

M

L

W

W

K

K

I

I

A

G

P

P

A

A

L

L

A

S

F

C

G

G

N

N

A

T

V

V

I

V

W

V

K
|
K

P

P

S

A

E
|
E

K

Q

T

T

P

P

G

L

I

T

S

A

I

L

A

H

V

M

T

G

R

S

L

L

I

I

A

K

E

E

A

A

L

-

E

-

A

-

H

-

G

G

M

F

P

P

A

P

A

G

L

V

F

V

N

N

L

I

V

V

I

P

G

G

A

Y

G
|
G

P

P

N

T

I

A

G
|
G

A

A

V

I

V

S

D

S

A

H

-

M

-

D

V

V

D

D

A

K

V

V

S

A

F
|
F

T

T

G
|
G

S
|
S

V

T

N

E

T
x
V

G

G

R

K

R

L

I

I

A

K

V

E

R

A

C

A

A

G

E

K

-

S

R

N

M

L

I

K

R

R

V

V

Q

S

L

L

E
|
E

L

L

G
|
G

G

G

Q

K

N

S

P

P

L

C

V

I

V

V

L

F

G

A

D

D

A

A

D

D

P

L

E

D

R

N

A

A

A

V

E

E

I

F

G

A

V

H

N

Q

S

G

A

V

Y

F

F

Y

H

H

A

Q

G

G

Q

Q

R

C

C
|
C

T

I

A

A

T

A

G

S

R

R

F

L

I

F

V

V

E

E

D

E

S

S

I

I

H

Y

D

D

A

E

F

F

V

V

A

R

M

S

T

V

E

E

R

R

M

A

A

K

L

Y

R

V

V

L

G

G

H

N

A

P

L

L

L

T

P

P

E

G

T

V

Q

S

I

Q

G

G

P

P

V

Q

I

I

D

D

E

K

F

E

Q
|
Q

L

Y

T

E

K
|
K

N

I

L

L

H

D

Y

L

I

I

D

E

T

S

G

G

L

K

K

K

E

E

G

G

A

A

Q

K

L

L

A

E

S

C

G

G

R

P

L

W

D

G

R

-

P

-

T

N

R

K

G

G

W

Y

F

F

L

I

A

Q

P

P

T

T

L

V

F

F

T

S

E

D

T

V

S

T

N

D

A

D

M

M

T

R

I

I

N

A

R

K

E

E

E
|
E

V

I

F
|
F

G

G

P

P

V

V

A

Q

S

Q

V

I

I

M

R

K

V

F

K

K

D

S

Y

L

E

D

A

V

L

I

H

K

V

R

A

A

N

N

D

N

T

T

D

F

Y

Y

G

G

L

L

S

S

S

A

G

G

I

I

I

F

T

T

N

N

S

D

M

I

K

D

H

K

A

A

R

I

H

T

F

V

Q

S

A

S

N

A

I

L

Q

Q

A

S

G

G

M

T

T

V

M

W

L

V

N

N

L

C

P

Y

T

S

A

V

G

-

V

V

D

S

Y

A

H

Q

V

C

P

P

F

F

G

G

R

F

K

K

M

M

S

S

S

G

Y

N

G

G

P

-

R

R

E
|
E

Q

L

G

G

R

E

S

Y

A

G

I

F

E

H

F

E

Y

Y

T

T

I

E

I

V

K

K

T

T

active site: N163 (= N153), K186 (= K176), E262 (= E253), C296 (= C287), E393 (= E386), E470 (= E465)
binding [[(2R,3S,4R,5R)-5-[(3R)-3-aminocarbonyl-3,4-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate: I159 (≠ V149), I160 (≠ T150), P161 (= P151), W162 (= W152), K186 (= K176), E189 (= E179), G219 (= G213), G223 (= G217), F237 (= F229), G239 (= G231), S240 (= S232), V243 (≠ T235), G264 (= G255), Q343 (= Q334), K346 (= K337), E393 (= E386), F395 (= F388)

1bxsA Sheep liver class 1 aldehyde dehydrogenase with NAD bound (see paper)
37% identity, 97% coverage: 11:479/484 of query aligns to 17:484/494 of 1bxsA

query
sites
1bxsA

F

F

I

I

A

N

G

N

S

E

W

W

R

H

P

S

G

S

-

V

-

S

R

G

E

K

R

K

L

F

D

P

I

V

V

F

N

N

P

P

S

A

N

T

L

E

D

E

E

K

L

L

A

C

G

-

S

E

Y

V

S

E

L

E

A

G

G

D

A

K

D

E

D

D

V

V

A

D

E

K

A

A

V

V

A

K

A

A

R

R

A

Q

A

A

-

F

-

Q

-

I

Q

G

P

S

Q

P

W

W

R

R

A

T

A

M

T

D

V

A

E

S

Q

E

R

R

S

G

L

R

V

L

L

L

D

N

A

K

I

L

S

A

R

D

A

L

L

I

F

E

D

R

R

D

K

R

D

L

E

L

L

L

A

A

R

T

I

M

A

E

A

A

T

M

E

N

G

G

K

K

T

L

I

F

P

S

D

N

A

A

-

Y

L

L

G

M

E

D

I

L

T

G

R

G

A

C

A

I

H

K

L

T

A

L

R

R

F

Y

F

C

A

A

A

G

E

W

A

A

L

D

R

K

A

I

P

Q

G

G

E

R

T

T

L

I

G

-

S

-

V

P

R

M

P

D

G

G

V

N

E

F

V

F

D

T

V

Y

T

T

R

R

-

S

E

E

P

P

V

V

G

G

V

V

I

C

G

G

L

Q

V
x
I

T
x
I

P
|
P

W
|
W

N
|
N

F

F

P

P

V

L

A

L

T

M

P

F

M

L

W

W

K

K

I

I

A

G

P

P

A

A

L

L

A

S

F

C

G

G

N

N

A

T

V

V

I

V

W

V

K
|
K

P

P

S

A

E
|
E

K

Q

T

T

P

P

G

L

I

T

S

A

I

L

A

H

V

M

T

G

R

S

L

L

I

I

A

K

E

E

A

A

L

-

E

-

A

-

H

-

G

G

M

F

P

P

A

P

A

G

L

V

F

V

N

N

L

I

V

V

I

P

G

G

A

Y

G
|
G

P

P

N

T

I

A

G
|
G

A

A

V

I

V

S

D

S

A

H

-

M

-

D

V

V

D

D

A

K

V

V

S

A

F
|
F

T

T

G
|
G

S
|
S

V

T

N

E

T
x
V

G

G

R

K

R

L

I

I

A

K

V

E

R

A

C

A

A

G

E

K

-

S

R

N

M

L

I

K

R

R

V

V

Q

S

L

L

E
|
E

L
|
L

G

G

Q

K

N

S

P

P

L

C

V

I

V

V

L

F

G

A

D

D

A

A

D

D

P

L

E

D

R

N

A

A

A

V

E

E

I

F

G

A

V

H

N

Q

S

G

A

V

Y

F

F

Y

H

H

A

Q

G

G

Q

Q

R

C

C
|
C

T

I

A

A

T

A

G

S

R

R

F

L

I

F

V

V

E

E

D

E

S

S

I

I

H

Y

D

D

A

E

F

F

V

V

A

R

M

S

T

V

E

E

R

R

M

A

A

K

L

Y

R

V

V

L

G

G

H

N

A

P

L

L

L

T

P

P

E

G

T

V

Q

S

I

Q

G

G

P

P

V

Q

I

I

D

D

E

K

F

E

Q
|
Q

L

Y

T

E

K
|
K

N

I

L

L

H

D

Y

L

I

I

D

E

T

S

G

G

L

K

K

K

E

E

G

G

A

A

Q

K

L

L

A

E

S

C

G

G

R

P

L

W

D

G

R

-

P

-

T

N

R

K

G

G

W

Y

F

F

L

I

A

Q

P

P

T

T

L

V

F

F

T

S

E

D

T

V

S

T

N

D

A

D

M

M

T

R

I

I

N

A

R

K

E

E

E
|
E

V

I

F
|
F

G

G

P

P

V

V

A

Q

S

Q

V

I

I

M

R

K

V

F

K

K

D

S

Y

L

E

D

A

V

L

I

H

K

V

R

A

A

N

N

D

N

T

T

D

F

Y

Y

G

G

L

L

S

S

S

A

G

G

I

I

I

F

T

T

N

N

S

D

M

I

K

D

H

K

A

A

R

I

H

T

F

V

Q

S

A

S

N

A

I

L

Q

Q

A

S

G

G

M

T

T

V

M

W

L

V

N

N

L

C

P

Y

T

S

A

V

G

-

V

V

D

S

Y

A

H

Q

V

C

P

P

F

F

G

G

R

F

K

K

M

M

S

S

S

G

Y

N

G

G

P

-

R

R

E
|
E

Q

L

G

G

R

E

S

Y

A

G

I

F

E

H

F

E

Y

Y

T

T

I

E

I

V

K

K

T

T

active site: N163 (= N153), K186 (= K176), E262 (= E253), C296 (= C287), E393 (= E386), E470 (= E465)
binding nicotinamide-adenine-dinucleotide: I159 (≠ V149), I160 (≠ T150), P161 (= P151), W162 (= W152), K186 (= K176), E189 (= E179), G219 (= G213), G223 (= G217), F237 (= F229), G239 (= G231), S240 (= S232), V243 (≠ T235), L263 (= L254), C296 (= C287), Q343 (= Q334), K346 (= K337), E393 (= E386), F395 (= F388)

P15437 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 Equus caballus (Horse) (see paper)
37% identity, 97% coverage: 11:479/484 of query aligns to 24:491/501 of P15437

query
sites
P15437

F

F

I

I

A

N

G

N

S

E

W

W

R

H

P

D

G

S

-

V

-

S

R

G

E

K

R

K

L

F

D

P

I

V

V

F

N

N

P

P

S

A

N

T

L

E

D

E

E

K

L

L

A

C

G

-

S

E

Y

V

S

E

L

E

A

G

G

D

A

K

D

E

D

D

V

V

A

N

E

K

A

A

V

V

A

A

R

R

A

Q

A

A

-

F

-

Q

-

I

Q

G

P

S

Q

P

W

W

R

R

A

T

A

M

T

D

V

A

E

S

Q

E

R

R

S

G

L

R

V

L

L

L

D

Y

A

K

I

L

S

A

R

D

A

L

L

V

F

E

D

R

R

D

K

R

D

L

E

I

L

L

A

A

R

T

I

M

A

E

A

S

T

M

E

N

G

G

K

K

T

L

I

F

P

S

D

N

A

A

-

Y

L

L

G

M

E

D

I

L

T

G

R

G

A

C

A

L

H

K

L

T

A

L

R

R

F

Y

F

C

A

A

A

G

E

W

A

A

L

D

R

K

A

I

P

Q

G

G

E

R

T

T

L

I

G

P

S

S

V

-

R

-

P

D

G

G

V

N

E

F

V

F

D

T

V

Y

T

T

R

R

-

H

E

E

P

P

V

V

G

G

V

V

I

C

G

G

L

Q

V

I

T

L

P

P

W

W

N

N

F

F

P

P

V

L

A

L

T

M

P

F

M

L

W

W

K

K

I

I

A

A

P

P

A

A

L

L

A

S

F

C

G

G

N

N

A

T

V

V

I

V

W

V

K

K

P

P

S

A

E

E

K

Q

T

T

P

P

G

L

I

S

S

A

I

L

A

H

V

V

T

A

R

T

L

L

I

I

A

K

E

E

A

A

L

-

E

-

A

-

H

-

G

G

M

F

P

P

A

P

A

G

L

V

F

V

N

N

L

I

V

V

I

P

G

G

A

Y

G

G

P

P

N

T

I

A

G

G

A

A

V

I

V

S

D

S

A

H

-

M

-

D

V

I

D

D

A

K

V

V

S

A

F

F

T

T

G

G

S

S

V

T

N

E

T

V

G

G

R

K

R

L

I

I

A

K

V

E

R

A

C

A

A

G

E

K

-

S

R

N

M

L

I

K

R

R

V

V

Q

T

L

L

E

E

L

L

G

G

Q

K

N

S

P

P

L

F

V

I

V

V

L

F

G

A

D

D

A

A

D

D

P

L

E

E

R

T

A

A

A

L

E

E

I

V

G

T

V

H

N

Q

S

A

A

L

Y

F

F

Y

H

H

A

Q

G

G

Q

Q

R

C

C

C

T

V

A

A

T

A

G

S

R

R

F

L

I

F

V

V

E

E

D

E

S

S

I

I

H

Y

D

D

A

E

F

F

V

V

A

R

M

S

T

V

E

E

R

R

M

A

A

K

L

Y

R

V

V

L

G

G

H

N

A

P

L

L

L

T

P

P

E

G

T

V

Q

S

I

Q

G

G

P

P

V

Q

I

I

D

D

E

K

F

E

Q

Q

L

Y

T

D

K

K

N

I

L

L

H

D

Y

L

I

I

D

E

T

S

G

G

L

K

K

K

E

E

G

G

A

A

Q

K

L

L

A

E

S

C

G

G

R

P

L

W

D

G

R

-

P

-

T

N

R

K

G

G

W

Y

F

F

L

I

A

Q

P

P

T

T

L

V

F

F

T

S

E

N

T

V

S

S

N

D

A

E

M

M

T

R

I

I

N

A

R

K

E

E

V

I

F

F

G

G

P

P

V

V

A

Q

S

Q

V

I

I

M

R

K

V

F

K

K

D

S

Y

L

E

D

A

V

L

I

H

K

V

R

A

A

N

N

D

N

T

T

D

T

Y

Y

G

G

L

L

S

F

S

A

G

G

I

S

I

F

T

T

N

K

S

D

M

L

K

D

H

K

A

A

R

I

H

T

F

V

Q

S

A

A

N

A

I

L

Q

Q

A

A

G

G

M

T

T

V

M

W

L

V

N

N

L

C

P

Y

T

G

A

V

G

-

V

V

D

S

Y

A

H

Q

V

C

P

P

F

F

G

G

R

F

K

K

M

M

S

S

S

G

Y

N

G

G

P

-

R

R

E

E

Q

M

G

G

R

E

S

Y

A

G

I

F

E

H

F

E

Y

Y

T

T

I

E

I

V

K

K

T

T

Sites not aligning to the query:

2 modified: N-acetylserine

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)
36% identity, 97% coverage: 11:479/484 of query aligns to 24:491/501 of P00352

query
sites
P00352

F

F

I

I

A

N

G

N

S

E

W

W

R

H

P

D

G

S

-

V

-

S

R

G

E

K

R

K

L

F

D

P

I

V

V

F

N

N

P

P

S

A

N

T

L

E

D

E

E

E

L

L

A

C

G

-

S

Q

Y

V

S

E

L

E

A

G

G

D

A

K

D

E

D

D

V

V

A

D

E

K

A

A

V

V

A

K

A

A

R

R

A

Q

A

A

-

F

-

Q

-

I

Q

G

P

S

Q

P

W

W

R

R

A

T

A

M

T

D

V

A

E

S

Q

E

R

R

S

G

L

R

V

L

L

L

D

Y

A

K

I

L

S

A

R

D

A

L

L

I

F

E

D

R

R

D

K

R

D

L

E

L

L

L

A

A

R

T

I

M

A

E

A

S

T

M

E

N

G

G

K

K

T

L

I

Y

P

S

D

N

A

A

-

Y

L

L

G
x
N

E

D

I

L

T

A

R

G

A

C

A

I

H

K

L

T

A

L

R

R

F

Y

F

C

A

A

A

G

E

W

A

A

L

D

R

K

A

I

P

Q

G

G

E

R

T

T

L

I

G

-

S

P

V

I

R

D

P

G

G

N

V

F

E

F

V

T

D

Y

V

T

T

R

R

H

E

E

P

P

V

I

G

G

V

V

I

C

G

G

L

Q

V

I

T
x
I

P
|
P

W
|
W

N
|
N

F

F

P

P

V

L

A

V

T

M

P

L

M
x
I

W

W

K

K

I

I

A

G

P

P

A

A

L

L

A

S

F

C

G

G

N

N

A

T

V

V

I

V

W

V

K
|
K

P
|
P

S
x
A

E
|
E

K

Q

T

T

P

P

G

L

I

T

S

A

I

L

A

H

V

V

T

A

R

S

L

L

I

I

A

K

E

E

A

A

L

-

E

-

A

-

H

-

G

G

M

F

P

P

A

P

A

G

L

V

F

V

N

N

L

I

V

V

I

P

G

G

A

Y

G
|
G

P
|
P

N

T

I

A

G

G

A

A

V

I

V

S

D

S

A

H

-

M

-

D

V

I

D

D

A

K

V

V

S

A

F

F

T

T

G
|
G

S
|
S

V

T

N

E

T

V

G

G

R

K

R

L

I

I

A

K

V

E

R

A

C

A

A

G

E

K

-

S

R

N

M

L

I

K

R

R

V

V

Q

T

L

L

E
|
E

L
|
L

G
|
G

G

G

Q

K

N

S

P

P

L

C

V

I

V

V

L

L

G

A

D

D

A

A

D

D

P

L

E

D

R

N

A

A

A

V

E

E

I

F

G

A

V

H

N

H

S

G

A

V

Y

F

F

Y

H

H

A

Q

G

G

Q

Q

R
x
C

C
|
C

T

I

A

A

T

A

G

S

R

R

F

I

I

F

V

V

E

E

D

E

S

S

I

I

H

Y

D

D

A

E

F

F

V

V

A

R

M

S

T

V

E

E

R

R

M

A

A

K

L

Y

R

I

V

L

G

G

H

N

A

P

L
|
L

L
x
T

P
|
P

E
x
G

T
x
V

Q
x
T

I
x
Q

G
|
G

P
|
P

V
x
Q

I
|
I

D
|
D

E
x
K

F
x
E

Q
|
Q

L
x
Y

T
x
D

K
|
K

N
x
I

L
|
L

H
x
D

Y
x
L

I
|
I

D
x
E

T
x
S

G
|
G

L
x
K

K
|
K

E
|
E

G
|
G

A
|
A

Q
x
K

L
|
L

A
x
E

S
x
C

G
|
G

R
x
P

L
x
W

D
x
G

R

-

P

-

T
x
N

R
x
K

G
|
G

W
x
Y

F
|
F

L
x
V

A
x
Q

P
|
P

T
|
T

L
x
V

F
|
F

T
x
S

E
x
N

T
x
V

S
x
T

N
x
D

A
x
E

M
|
M

T
x
R

I
|
I

N
x
A

R
x
K

E
|
E

V
x
I

F
|
F

G
|
G

P
|
P

V
|
V

A
x
Q

S
x
Q

V
x
I

I
x
M

R
x
K

V
x
F

K
|
K

D
x
S

Y
x
L

E
x
D

A
x
V

L
x
I

H
x
K

V
x
R

A
|
A

N
|
N

D
x
N

T
|
T

D
x
F

Y
|
Y

G
|
G

L
|
L

S
|
S

S
x
A

G
|
G

I
x
V

I
x
F

T
|
T

N
x
K

S
x
D

M
x
I

K
x
D

H
x
K

A
|
A

R
x
I

H
x
T

F
x
I

Q
x
S

A
x
S

N
x
A

I
x
L

Q
|
Q

A
|
A

G
|
G

M
x
T

T
x
V

M
x
W

L
x
V

N
|
N

L
x
C

P
x
Y

T
x
G

A
x
V

G

-

V
|
V

D
x
S

Y
x
A

H
x
Q

V
x
C

P
|
P

F
|
F

G
|
G

R
x
F

K
|
K

M
|
M

S
|
S

S
x
G

Y
x
N

G
|
G

P

-

R
|
R

E
|
E

Q
x
L

G
|
G

R
x
E

S
x
Y

A
x
G

I
x
F

E
x
H

F
x
E

Y
|
Y

T
|
T

I
x
E

I
x
V

K
|
K

T
|
T

N121 (≠ G103) to S: in dbSNP:rs1049981
IPWN 167:170 (≠ TPWN 150:153) binding NAD(+)
I177 (≠ M160) to F: in dbSNP:rs8187929
KPAE 193:196 (≠ KPSE 176:179) binding NAD(+)
GP 226:227 (= GP 213:214) binding NAD(+)
GS 246:247 (= GS 231:232) binding NAD(+)
E269 (= E253) active site, Proton acceptor
ELG 269:271 (= ELG 253:255) binding NAD(+)
C302 (≠ R286) mutation C->A,S: Does not prevent inhibition by duocarmycin analogs.
C303 (= C287) active site, Nucleophile
EQYDK 349:353 (≠ FQLTK 333:337) binding NAD(+)
EIF 400:402 (≠ EVF 386:388) binding NAD(+)
G458 (≠ T444) 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

4wb9A Human aldh1a1 complexed with nadh (see paper)
36% identity, 97% coverage: 11:479/484 of query aligns to 16:483/493 of 4wb9A

query
sites
4wb9A

F

F

I

I

A

N

G

N

S

E

W

W

R

H

P

D

G

S

R

V

-

S

-

G

E

K

R

K

L

F

D

P

I

V

V

F

N

N

P

P

S

A

N

T

L

E

D

E

E

E

L

L

A

C

G

-

S

Q

Y

V

S

E

L

E

A

G

G

D

A

K

D

E

D

D

V

V

A

D

E

K

A

A

V

V

A

K

A

A

R

R

A

Q

A

A

-

F

-

Q

-

I

Q

G

P

S

Q

P

W

W

R

R

A

T

A

M

T

D

V

A

E

S

Q

E

R

R

S

G

L

R

V

L

L

L

D

Y

A

K

I

L

S

A

R

D

A

L

L

I

F

E

D

R

R

D

K

R

D

L

E

L

L

L

A

A

R

T

I

M

A

E

A

S

T

M

E

N

G

G

K

K

T

L

I

Y

P

S

D

N

A

A

-

Y

L

L

G

N

E

D

I

L

T

A

R

G

A

C

A

I

H

K

L

T

A

L

R

R

F

Y

F

C

A

A

A

G

E

W

A

A

L

D

R

K

A

I

P

Q

G

G

E

R

T

T

L

I

G

-

S

P

V

I

R

D

P

G

G

N

V

F

E

F

V

T

D

Y

V

T

T

R

R

H

E

E

P

P

V

I

G

G

V

V

I

C

G

G

L

Q

V
x
I

T
x
I

P
|
P

W
|
W

N
|
N

F

F

P

P

V

L

A

V

T

M

P

L

M

I

W

W

K

K

I

I

A

G

P

P

A

A

L

L

A

S

F

C

G

G

N

N

A

T

V

V

I

V

W

V

K
|
K

P

P

S

A

E
|
E

K

Q

T

T

P

P

G

L

I

T

S

A

I

L

A

H

V

V

T

A

R

S

L

L

I

I

A

K

E

E

A

A

L

-

E

-

A

-

H

-

G

G

M

F

P

P

A

P

A

G

L

V

F

V

N

N

L

I

V

V

I

P

G

G

A

Y

G
|
G

P

P

N

T

I

A

G
|
G

A

A

V

I

V

S

D

S

A

H

-

M

-

D

V

I

D

D

A

K

V

V

S

A

F
|
F

T
|
T

G
|
G

S
|
S

V

T

N

E

T
x
V

G

G

R

K

R

L

I

I

A

K

V

E

R

A

C

A

A

G

E

K

-

S

R

N

M

L

I

K

R

R

V

V

Q

T

L

L

E
|
E

L

L

G
|
G

G

G

Q

K

N

S

P

P

L

C

V

I

V

V

L

L

G

A

D

D

A

A

D

D

P

L

E

D

R

N

A

A

A

V

E

E

I

F

G

A

V

H

N

H

S

G

A

V

Y

F

F

Y

H

H

A

Q

G

G

Q

Q

R

C

C
|
C

T

I

A

A

T

A

G

S

R

R

F

I

I

F

V

V

E

E

D

E

S

S

I

I

H

Y

D

D

A

E

F

F

V

V

A

R

M

S

T

V

E

E

R

R

M

A

A

K

L

Y

R

I

V

L

G

G

H

N

A

P

L

L

L

T

P

P

E

G

T

V

Q

T

I

Q

G

G

P

P

V

Q

I

I

D

D

E

K

F

E

Q
|
Q

L

Y

T

D

K
|
K

N

I

L

L

H

D

Y

L

I

I

D

E

T

S

G

G

L

K

K

K

E

E

G

G

A

A

Q

K

L

L

A

E

S

C

G

G

R

P

L

W

D

G

R

-

P

-

T

N

R

K

G

G

W

Y

F

F

L

V

A

Q

P

P

T

T

L

V

F

F

T

S

E

N

T

V

S

T

N

D

A

E

M

M

T

R

I

I

N

A

R

K

E

E

E
|
E

V

I

F
|
F

G

G

P

P

V

V

A

Q

S

Q

V

I

I

M

R

K

V

F

K

K

D

S

Y

L

E

D

A

V

L

I

H

K

V

R

A

A

N

N

D

N

T

T

D

F

Y

Y

G

G

L

L

S

S

S

A

G

G

I

V

I

F

T

T

N

K

S

D

M

I

K

D

H

K

A

A

R

I

H

T

F

I

Q

S

A

S

N

A

I

L

Q

Q

A

A

G

G

M

T

T

V

M

W

L

V

N

N

L

C

P

Y

T

G

A

V

G

-

V

V

D

S

Y

A

H

Q

V

C

P

P

F

F

G

G

R

F

K

K

M

M

S

S

S

G

Y

N

G

G

P

-

R

R

E
|
E

Q

L

G

G

R

E

S

Y

A

G

I

F

E

H

F

E

Y

Y

T

T

I

E

I

V

K

K

T

T

active site: N162 (= N153), K185 (= K176), E261 (= E253), C295 (= C287), E392 (= E386), E469 (= E465)
binding 1,4-dihydronicotinamide adenine dinucleotide: I158 (≠ V149), I159 (≠ T150), P160 (= P151), W161 (= W152), N162 (= N153), K185 (= K176), E188 (= E179), G218 (= G213), G222 (= G217), F236 (= F229), T237 (= T230), G238 (= G231), S239 (= S232), V242 (≠ T235), G263 (= G255), C295 (= C287), Q342 (= Q334), K345 (= K337), E392 (= E386), F394 (= F388)

5teiA Structure of human aldh1a1 with inhibitor cm039
36% identity, 97% coverage: 11:479/484 of query aligns to 16:483/493 of 5teiA

query
sites
5teiA

F

F

I

I

A

N

G

N

S

E

W

W

R

H

P

D

G

S

R

V

-

S

-

G

E

K

R

K

L

F

D

P

I

V

V

F

N

N

P

P

S

A

N

T

L

E

D

E

E

E

L

L

A

C

G

-

S

Q

Y

V

S

E

L

E

A

G

G

D

A

K

D

E

D

D

V

V

A

D

E

K

A

A

V

V

A

K

A

A

R

R

A

Q

A

A

-

F

-

Q

-

I

Q

G

P

S

Q

P

W

W

R

R

A

T

A

M

T

D

V

A

E

S

Q

E

R

R

S

G

L

R

V

L

L

L

D

Y

A

K

I

L

S

A

R

D

A

L

L

I

F

E

D

R

R

D

K

R

D

L

E

L

L

L

A

A

R

T

I

M

A

E

A

S

T

M

E

N

G

G

K

K

T

L

I

Y

P

S

D

N

A

A

-

Y

L

L

G
x
S

E

D

I

L

T

A

R

G

A

C

A

I

H

K

L

T

A

L

R

R

F

Y

F

C

A

A

A

G

E

W

A

A

L

D

R

K

A

I

P

Q

G

G

E

R

T

T

L

I

G

-

S

P

V

I

R

D

P

G

G

N

V

F

E

F

V

T

D

Y

V

T

T

R

R

H

E

E

P

P

V

I

G

G

V

V

I

C

G

G

L

Q

V
x
I

T
x
I

P
|
P

W
|
W

N
|
N

F
|
F

P

P

V

L

A

V

T

M

P

L

M

I

W

W

K

K

I

I

A

G

P

P

A

A

L

L

A

S

F

C

G

G

N

N

A

T

V

V

I

V

W

V

K
|
K

P

P

S

A

E
|
E

K

Q

T

T

P

P

G

L

I

T

S

A

I

L

A

H

V

V

T

A

R

S

L

L

I

I

A

K

E

E

A

A

L

-

E

-

A

-

H

-

G

G

M

F

P

P

A

P

A

G

L

V

F

V

N

N

L

I

V

V

I

P

G

G

A

Y

G
|
G

P

P

N

T

I

A

G
|
G

A
|
A

A

A

V

I

V

S

D

S

A

H

-

M

-

D

V

I

D

D

A

K

V

V

S

A

F
|
F

T
|
T

G
|
G

S
|
S

V

T

N

E

T
x
V

G

G

R

K

R

L

I

I

A

K

V

E

R

A

C

A

A

G

E

K

-

S

R

N

M

L

I

K

R

R

V

V

Q

T

L

L

E
|
E

L

L

G

G

Q

K

N

S

P

P

L

C

V

I

V

V

L

L

G

A

D

D

A

A

D

D

P

L

E

D

R

N

A

A

A

V

E

E

I

F

G

A

V

H

N
x
H

S
x
G

A

V

Y

F

F
x
Y

H

H

A

Q

G

G

Q

Q

R

C

C
|
C

T

I

A

A

T

A

G

S

R

R

F

I

I

F

V

V

E

E

D

E

S

S

I

I

H

Y

D

D

A

E

F

F

V

V

A

R

M

S

T

V

E

E

R

R

M

A

A

K

L

Y

R

I

V

L

G

G

H

N

A

P

L

L

L

T

P

P

E

G

T

V

Q

T

I

Q

G

G

P

P

V

Q

I

I

D

D

E

K

F

E

Q
|
Q

L

Y

T

D

K
|
K

N

I

L

L

H

D

Y

L

I

I

D

E

T

S

G

G

L

K

K

K

E

E

G

G

A

A

Q

K

L

L

A

E

S

C

G

G

R

P

L

W

D

G

R

-

P

-

T

N

R

K

G

G

W

Y

F

F

L

V

A

Q

P

P

T

T

L

V

F

F

T

S

E

N

T

V

S

T

N

D

A

E

M

M

T

R

I

I

N

A

R

K

E

E

E
|
E

V

I

F
|
F

G

G

P

P

V

V

A

Q

S

Q

V

I

I

M

R

K

V

F

K

K

D

S

Y

L

E

D

A

V

L

I

H

K

V

R

A

A

N

N

D

N

T

T

D

F

Y

Y

G

G

L

L

S

S

S

A

G

G

I

V

I

F

T

T

N

K

S

D

M

I

K

D

H

K

A

A

R

I

H

T

F

I

Q

S

A

S

N

A

I

L

Q

Q

A

A

G

G

M

T

T

V

M

W

L

V

N

N

L

C

P

Y

T
x
G

A

V

G

-

V
|
V

D

S

Y

A

H

Q

V

C

P

P

F
|
F

G

G

R

F

K

K

M

M

S

S

S

G

Y

N

G

G

P

-

R

R

E
|
E

Q

L

G

G

R

E

S

Y

A

G

I

F

E

H

F

E

Y

Y

T

T

I

E

I

V

K

K

T

T

active site: N162 (= N153), K185 (= K176), E261 (= E253), C295 (= C287), E392 (= E386), E469 (= E465)
binding 6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one: S113 (≠ G103), F163 (= F154), H285 (≠ N277), G286 (≠ S278), Y289 (≠ F281), C295 (= C287), G450 (≠ T444), V452 (= V447), F458 (= F453)
binding 1,4-dihydronicotinamide adenine dinucleotide: I158 (≠ V149), I159 (≠ T150), P160 (= P151), W161 (= W152), N162 (= N153), K185 (= K176), E188 (= E179), G218 (= G213), G222 (= G217), A223 (= A218), F236 (= F229), T237 (= T230), G238 (= G231), S239 (= S232), V242 (≠ T235), C295 (= C287), Q342 (= Q334), K345 (= K337), E392 (= E386), F394 (= F388)

4x4lA Structure of human aldh1a1 with inhibitor cm037 (see paper)
36% identity, 97% coverage: 11:479/484 of query aligns to 16:483/493 of 4x4lA

query
sites
4x4lA

F

F

I

I

A

N

G

N

S

E

W

W

R

H

P

D

G

S

R

V

-

S

-

G

E

K

R

K

L

F

D

P

I

V

V

F

N

N

P

P

S

A

N

T

L

E

D

E

E

E

L

L

A

C

G

-

S

Q

Y

V

S

E

L

E

A

G

G

D

A

K

D

E

D

D

V

V

A

D

E

K

A

A

V

V

A

K

A

A

R

R

A

Q

A

A

-

F

-

Q

-

I

Q

G

P

S

Q

P

W

W

R

R

A

T

A

M

T

D

V

A

E

S

Q

E

R

R

S

G

L

R

V

L

L

L

D

Y

A

K

I

L

S

A

R

D

A

L

L

I

F

E

D

R

R

D

K

R

D

L

E

L

L

L

A

A

R

T

I

M

A

E

A

S

T

M

E

N

G

G

K

K

T

L

I

Y

P

S

D

N

A

A

-

Y

L

L

G
x
S

E

D

I

L

T

A

R

G

A

C

A

I

H

K

L

T

A

L

R

R

F

Y

F

C

A

A

A

G

E

W

A

A

L

D

R

K

A

I

P

Q

G

G

E

R

T

T

L

I

G

-

S

P

V

I

R

D

P

G

G

N

V

F

E

F

V

T

D

Y

V

T

T

R

R

H

E

E

P

P

V

I

G

G

V

V

I

C

G

G

L

Q

V
x
I

T
x
I

P
|
P

W
|
W

N
|
N

F

F

P

P

V

L

A

V

T
x
M

P

L

M

I

W
|
W

K

K

I

I

A

G

P

P

A

A

L

L

A

S

F

C

G

G

N

N

A

T

V

V

I

V

W

V

K
|
K

P

P

S

A

E
|
E

K

Q

T

T

P

P

G

L

I

T

S

A

I

L

A

H

V

V

T

A

R

S

L

L

I

I

A

K

E

E

A

A

L

-

E

-

A

-

H

-

G

G

M

F

P

P

A

P

A

G

L

V

F

V

N

N

L

I

V

V

I

P

G

G

A

Y

G
|
G

P

P

N

T

I

A

G
|
G

A

A

V

I

V

S

D

S

A

H

-

M

-

D

V

I

D

D

A

K

V

V

S

A

F
|
F

T
|
T

G
|
G

S
|
S

V

T

N

E

T
x
V

G

G

R

K

R

L

I

I

A

K

V

E

R

A

C

A

A

G

E

K

-

S

R

N

M

L

I

K

R

R

V

V

Q

T

L

L

E
|
E

L

L

G

G

Q

K

N

S

P

P

L

C

V

I

V

V

L

L

G

A

D

D

A

A

D

D

P

L

E

D

R

N

A

A

A

V

E

E

I

F

G

A

V

H

N

H

S

G

A

V

Y

F

F
x
Y

H

H

A

Q

G

G

Q

Q

R

C

C
|
C

T

I

A

A

T

A

G

S

R

R

F

I

I

F

V

V

E

E

D

E

S

S

I

I

H

Y

D

D

A

E

F

F

V

V

A

R

M

S

T

V

E

E

R

R

M

A

A

K

L

Y

R

I

V

L

G

G

H

N

A

P

L

L

L

T

P

P

E

G

T

V

Q

T

I

Q

G

G

P

P

V

Q

I

I

D

D

E

K

F

E

Q
|
Q

L

Y

T

D

K
|
K

N

I

L

L

H

D

Y

L

I

I

D

E

T

S

G

G

L

K

K

K

E

E

G

G

A

A

Q

K

L

L

A

E

S

C

G

G

R

P

L

W

D

G

R

-

P

-

T

N

R

K

G

G

W

Y

F

F

L

V

A

Q

P

P

T

T

L

V

F

F

T

S

E

N

T

V

S

T

N

D

A

E

M

M

T

R

I

I

N

A

R

K

E

E

E
|
E

V

I

F
|
F

G

G

P

P

V

V

A

Q

S

Q

V

I

I

M

R

K

V

F

K

K

D

S

Y

L

E

D

A

V

L

I

H

K

V

R

A

A

N

N

D

N

T

T

D

F

Y

Y

G

G

L

L

S

S

S

A

G

G

I

V

I

F

T

T

N

K

S

D

M

I

K

D

H

K

A

A

R

I

H

T

F

I

Q

S

A

S

N

A

I

L

Q

Q

A

A

G

G

M

T

T

V

M

W

L

V

N

N

L

C

P

Y

T
x
G

A

V

G

-

V

V

D

S

Y

A

H

Q

V

C

P

P

F
|
F

G

G

R

F

K

K

M

M

S

S

S

G

Y

N

G

G

P

-

R

R

E
|
E

Q

L

G

G

R

E

S

Y

A

G

I

F

E

H

F

E

Y

Y

T

T

I

E

I

V

K

K

T

T

active site: N162 (= N153), K185 (= K176), E261 (= E253), C295 (= C287), E392 (= E386), E469 (= E465)
binding ethyl ({4-oxo-3-[3-(pyrrolidin-1-yl)propyl]-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}sulfanyl)acetate: S113 (≠ G103), M167 (≠ T158), W170 (= W161), Y289 (≠ F281), G450 (≠ T444), F458 (= F453)
binding 1,4-dihydronicotinamide adenine dinucleotide: I158 (≠ V149), I159 (≠ T150), P160 (= P151), W161 (= W152), K185 (= K176), E188 (= E179), G218 (= G213), G222 (= G217), F236 (= F229), T237 (= T230), G238 (= G231), S239 (= S232), V242 (≠ T235), C295 (= C287), Q342 (= Q334), K345 (= K337), E392 (= E386), F394 (= F388)

8t0tA Structure of compound 4 bound to human aldh1a1 (see paper)
36% identity, 97% coverage: 11:479/484 of query aligns to 17:484/494 of 8t0tA

query
sites
8t0tA

F

F

I

I

A

N

G

N

S

E

W

W

R

H

P

D

G

S

R

V

-

S

-

G

E

K

R

K

L

F

D

P

I

V

V

F

N

N

P

P

S

A

N

T

L

E

D

E

E

E

L

L

A

C

G

-

S

Q

Y

V

S

E

L

E

A

G

G

D

A

K

D

E

D

D

V

V

A

D

E

K

A

A

V

V

A

K

A

A

R

R

A

Q

A

A

-

F

-

Q

-

I

Q

G

P

S

Q

P

W

W

R

R

A

T

A

M

T

D

V

A

E

S

Q

E

R

R

S

G

L

R

V

L

L

L

D

Y

A

K

I

L

S

A

R

D

A

L

L

I

F

E

D

R

R

D

K

R

D

L

E

L

L

L

A

A

R

T

I

M

A

E

A

S

T

M

E

N

G

G

K

K

T

L

I

Y

P

S

D

N

A

A

-

Y

L

L

G
x
N

E

D

I

L

T

A

R
x
G

A

C

A

I

H

K

L

T

A

L

R

R

F

Y

F

C

A

A

A

G

E

W

A

A

L

D

R

K

A

I

P

Q

G

G

E

R

T

T

L

I

G

-

S

P

V

I

R

D

P

G

G

N

V

F

E

F

V

T

D

Y

V

T

T

R

R

H

E

E

P

P

V

I

G

G

V

V

I

C

G

G

L

Q

V

I

T

I

P

P

W

W

N

N

F
|
F

P

P

V

L

A

V

T

M

P

L

M

I

W
|
W

K

K

I

I

A

G

P

P

A

A

L

L

A

S

F

C

G

G

N

N

A

T

V

V

I

V

W

V

K

K

P

P

S

A

E

E

K

Q

T

T

P

P

G

L

I

T

S

A

I

L

A

H

V

V

T

A

R

S

L

L

I

I

A

K

E

E

A

A

L

-

E

-

A

-

H

-

G

G

M

F

P

P

A

P

A

G

L

V

F

V

N

N

L

I

V

V

I

P

G

G

A

Y

G

G

P

P

N

T

I

A

G

G

A

A

V

I

V

S

D

S

A

H

-

M

-

D

V

I

D

D

A

K

V

V

S

A

F

F

T

T

G

G

S

S

V

T

N

E

T

V

G

G

R

K

R

L

I

I

A

K

V

E

R

A

C

A

A

G

E

K

-

S

R

N

M

L

I

K

R

R

V

V

Q

T

L

L

E

E

L

L

G

G

Q

K

N

S

P

P

L

C

V

I

V

V

L

L

G

A

D

D

A

A

D

D

P

L

E

D

R

N

A

A

A

V

E

E

I

F

G

A

V

H

N

H

S

G

A

V

Y

F

F
x
Y

H

H

A

Q

G

G

Q

Q

R

C

C
|
C

T
x
I

A

A

T

A

G

S

R

R

F

I

I

F

V

V

E

E

D

E

S

S

I

I

H

Y

D

D

A

E

F

F

V

V

A

R

M

S

T

V

E

E

R

R

M

A

A

K

L

Y

R

I

V

L

G

G

H

N

A

P

L

L

L

T

P

P

E

G

T

V

Q

T

I

Q

G

G

P

P

V

Q

I

I

D

D

E

K

F

E

Q

Q

L

Y

T

D

K

K

N

I

L

L

H

D

Y

L

I

I

D

E

T

S

G

G

L

K

K

K

E

E

G

G

A

A

Q

K

L

L

A

E

S

C

G

G

R

P

L

W

D

G

R

-

P

-

T

N

R

K

G

G

W

Y

F

F

L

V

A

Q

P

P

T

T

L

V

F

F

T

S

E

N

T

V

S

T

N

D

A

E

M

M

T

R

I

I

N

A

R

K

E

E

V

I

F

F

G

G

P

P

V

V

A

Q

S

Q

V

I

I

M

R

K

V

F

K

K

D

S

Y

L

E

D

A

V

L

I

H

K

V

R

A

A

N

N

D

N

T

T

D

F

Y

Y

G

G

L

L

S

S

S

A

G

G

I

V

I

F

T

T

N

K

S

D

M

I

K

D

H

K

A

A

R

I

H

T

F

I

Q

S

A

S

N

A

I

L

Q

Q

A

A

G

G

M

T

T

V

M

W

L

V

N

N

L

C

P

Y

T

G

A

V

G

-

V
|
V

D
x
S

Y

A

H

Q

V

C

P

P

F

F

G

G

R

F

K

K

M

M

S

S

S

G

Y

N

G

G

P

-

R

R

E

E

Q

L

G

G

R

E

S

Y

A

G

I

F

E

H

F

E

Y

Y

T

T

I

E

I

V

K

K

T

T

binding 1-(4-{6-fluoro-3-[4-(methanesulfonyl)piperazine-1-carbonyl]quinolin-4-yl}phenyl)cyclopropane-1-carbonitrile: N114 (≠ G103), G118 (≠ R107), F164 (= F154), W171 (= W161), Y290 (≠ F281), C296 (= C287), I297 (≠ T288), V453 (= V447), S454 (≠ D448)

7um9A Human aldh1a1 with bound compound cm38 (see paper)
36% identity, 97% coverage: 11:479/484 of query aligns to 17:484/494 of 7um9A

query
sites
7um9A

F

F

I

I

A

N

G

N

S

E

W

W

R

H

P

D

G

S

R

V

-

S

-

G

E

K

R

K

L

F

D

P

I

V

V

F

N

N

P

P

S

A

N

T

L

E

D

E

E

E

L

L

A

C

G

-

S

Q

Y

V

S

E

L

E

A

G

G

D

A

K

D

E

D

D

V

V

A

D

E

K

A

A

V

V

A

K

A

A

R

R

A

Q

A

A

-

F

-

Q

-

I

Q

G

P

S

Q

P

W

W

R

R

A

T

A

M

T

D

V

A

E

S

Q

E

R

R

S

G

L

R

V

L

L

L

D

Y

A

K

I

L

S

A

R

D

A

L

L

I

F

E

D

R

R

D

K

R

D

L

E

L

L

L

A

A

R

T

I

M

A

E

A

S

T

M

E

N

G

G

K

K

T

L

I

Y

P

S

D

N

A

A

-

Y

L

L

G

N

E

D

I

L

T

A

R

G

A

C

A

I

H

K

L

T

A

L

R

R

F

Y

F

C

A

A

A

G

E

W

A

A

L

D

R

K

A

I

P

Q

G

G

E

R

T

T

L

I

G

-

S

P

V

I

R

D

P

G

G

N

V

F

E

F

V

T

D

Y

V

T

T

R

R

H

E

E

P

P

V

I

G

G

V

V

I

C

G

G

L

Q

V
x
I

T
x
I

P
|
P

W
|
W

N
|
N

F

F

P

P

V

L

A

V

T

M

P

L

M

I

W
|
W

K

K

I

I

A

G

P

P

A

A

L

L

A

S

F

C

G

G

N

N

A

T

V

V

I

V

W

V

K
|
K

P

P

S

A

E
|
E

K

Q

T

T

P

P

G

L

I

T

S

A

I

L

A

H

V

V

T

A

R

S

L

L

I

I

A

K

E

E

A

A

L

-

E

-

A

-

H

-

G

G

M

F

P

P

A

P

A

G

L

V

F

V

N

N

L

I

V

V

I

P

G

G

A

Y

G
|
G

P

P

N

T

I

A

G
|
G

A

A

V

I

V

S

D

S

A

H

-

M

-

D

V

I

D

D

A

K

V

V

S

A

F
|
F

T
|
T

G
|
G

S
|
S

V

T

N

E

T
x
V

G

G

R

K

R

L

I

I

A

K

V

E

R

A

C

A

A

G

E

K

-

S

R

N

M

L

I

K

R

R

V

V

Q

T

L

L

E
|
E

L

L

G
|
G

G

G

Q

K

N

S

P

P

L

C

V

I

V

V

L

L

G

A

D

D

A

A

D

D

P

L

E

D

R

N

A

A

A

V

E

E

I

F

G

A

V

H

N
x
H

S

G

A

V

Y

F

F
x
Y

H

H

A

Q

G

G

Q

Q

R

C

C

C

T
x
I

A

A

T

A

G

S

R

R

F

I

I

F

V

V

E

E

D

E

S

S

I

I

H

Y

D

D

A

E

F

F

V

V

A

R

M

S

T

V

E

E

R

R

M

A

A

K

L

Y

R

I

V

L

G

G

H

N

A

P

L

L

L

T

P

P

E

G

T

V

Q

T

I

Q

G

G

P

P

V

Q

I

I

D

D

E

K

F

E

Q
|
Q

L

Y

T

D

K
|
K

N

I

L

L

H

D

Y

L

I

I

D

E

T

S

G

G

L

K

K

K

E

E

G

G

A

A

Q

K

L

L

A

E

S

C

G

G

R

P

L

W

D

G

R

-

P

-

T

N

R

K

G

G

W

Y

F

F

L

V

A

Q

P

P

T

T

L

V

F

F

T

S

E

N

T

V

S

T

N

D

A

E

M

M

T

R

I

I

N

A

R

K

E

E

E
|
E

V

I

F
|
F

G

G

P

P

V

V

A

Q

S

Q

V

I

I

M

R

K

V

F

K

K

D

S

Y

L

E

D

A

V

L

I

H

K

V

R

A

A

N

N

D

N

T

T

D

F

Y

Y

G

G

L

L

S

S

S

A

G

G

I

V

I

F

T

T

N

K

S

D

M

I

K

D

H

K

A

A

R

I

H

T

F

I

Q

S

A

S

N

A

I

L

Q

Q

A

A

G

G

M

T

T

V

M

W

L

V

N

N

L

C

P

Y

T
x
G

A

V

G

-

V

V

D

S

Y

A

H

Q

V

C

P

P

F

F

G

G

R

F

K

K

M

M

S

S

S

G

Y

N

G

G

P

-

R

R

E

E

Q

L

G

G

R

E

S

Y

A

G

I

F

E

H

F

E

Y

Y

T

T

I

E

I

V

K

K

T

T

binding nicotinamide-adenine-dinucleotide: I159 (≠ V149), I160 (≠ T150), P161 (= P151), W162 (= W152), N163 (= N153), K186 (= K176), E189 (= E179), G219 (= G213), G223 (= G217), F237 (= F229), T238 (= T230), G239 (= G231), S240 (= S232), V243 (≠ T235), E262 (= E253), G264 (= G255), Q343 (= Q334), K346 (= K337), E393 (= E386), F395 (= F388)
binding (4-methylfuro[3,2-c]quinolin-2-yl)(piperidin-1-yl)methanone: W171 (= W161), H286 (≠ N277), Y290 (≠ F281), I297 (≠ T288), G451 (≠ T444)

5l2oA Crystal structure of aldh1a1 in complex with buc22 (see paper)
36% identity, 97% coverage: 11:479/484 of query aligns to 17:484/494 of 5l2oA

query
sites
5l2oA

F

F

I

I

A

N

G

N

S

E

W

W

R

H

P

D

G

S

R

V

-

S

-

G

E

K

R

K

L

F

D

P

I

V

V

F

N

N

P

P

S

A

N

T

L

E

D

E

E

E

L

L

A

C

G

-

S

Q

Y

V

S

E

L

E

A

G

G

D

A

K

D

E

D

D

V

V

A

D

E

K

A

A

V

V

A

K

A

A

R

R

A

Q

A

A

-

F

-

Q

-

I

Q

G

P

S

Q

P

W

W

R

R

A

T

A

M

T

D

V

A

E

S

Q

E

R

R

S

G

L

R

V

L

L

L

D

Y

A

K

I

L

S

A

R

D

A

L

L

I

F

E

D

R

R

D

K

R

D

L

E

L

L

L

A

A

R

T

I

M

A

E

A

S

T

M

E

N

G

G

K

K

T

L

I

Y

P

S

D

N

A

A

-

Y

L

L

G

N

E

D

I

L

T

A

R

G

A

C

A

I

H

K

L

T

A

L

R

R

F

Y

F

C

A

A

A

G

E

W

A

A

L

D

R

K

A

I

P

Q

G

G

E

R

T

T

L

I

G

-

S

P

V

I

R

D

P

G

G

N

V

F

E

F

V

T

D

Y

V

T

T

R

R

H

E

E

P

P

V

I

G

G

V

V

I

C

G

G

L

Q

V

I

T

I

P

P

W

W

N
|
N

F

F

P

P

V

L

A

V

T

M

P

L

M

I

W

W

K

K

I

I

A

G

P

P

A

A

L

L

A

S

F

C

G

G

N

N

A

T

V

V

I

V

W

V

K
|
K

P

P

S

A

E

E

K

Q

T

T

P

P

G

L

I

T

S

A

I

L

A

H

V

V

T

A

R

S

L

L

I

I

A

K

E

E

A

A

L

-

E

-

A

-

H

-

G

G

M

F

P

P

A

P

A

G

L

V

F

V

N

N

L

I

V

V

I

P

G

G

A

Y

G
|
G

P

P

N

T

I

A

G
|
G

A
|
A

A

A

V

I

V

S

D

S

A

H

-

M

-

D

V

I

D

D

A

K

V

V

S

A

F

F

T

T

G

G

S

S

V

T

N

E

T
x
V

G

G

R

K

R
x
L

I

I

A

K

V

E

R

A

C

A

A

G

E

K

-

S

R

N

M

L

I

K

R

R

V

V

Q

T

L

L

E
|
E

L

L

G

G

Q

K

N

S

P

P

L

C

V

I

V

V

L

L

G

A

D

D

A

A

D

D

P

L

E

D

R

N

A

A

A

V

E

E

I

F

G

A

V

H

N

H

S

G

A

V

Y

F

F

Y

H

H

A

Q

G

G

Q

Q

R

C

C
|
C

T

I

A

A

T

A

G

S

R

R

F

I

I

F

V

V

E

E

D

E

S

S

I

I

H

Y

D

D

A

E

F

F

V

V

A

R

M

S

T

V

E

E

R

R

M

A

A

K

L

Y

R

I

V

L

G

G

H

N

A

P

L

L

L

T

P

P

E

G

T

V

Q

T

I

Q

G

G

P

P

V

Q

I

I

D

D

E

K

F

E

Q

Q

L

Y

T

D

K

K

N

I

L

L

H

D

Y

L

I

I

D

E

T

S

G

G

L

K

K

K

E

E

G

G

A

A

Q

K

L

L

A

E

S

C

G

G

R

P

L

W

D

G

R

-

P

-

T

N

R

K

G

G

W

Y

F

F

L

V

A

Q

P

P

T

T

L

V

F

F

T

S

E

N

T

V

S

T

N

D

A

E

M

M

T

R

I

I

N

A

R

K

E

E

E
|
E

V

I

F

F

G

G

P

P

V

V

A

Q

S

Q

V

I

I

M

R

K

V

F

K

K

D

S

Y

L

E

D

A

V

L

I

H

K

V

R

A

A

N

N

D

N

T

T

D

F

Y

Y

G

G

L

L

S

S

S

A

G

G

I

V

I

F

T

T

N

K

S

D

M

I

K

D

H

K

A

A

R

I

H

T

F

I

Q

S

A

S

N

A

I

L

Q

Q

A

A

G

G

M

T

T

V

M

W

L

V

N

N

L

C

P

Y

T

G

A

V

G

-

V

V

D

S

Y

A

H

Q

V

C

P

P

F

F

G

G

R

F

K

K

M

M

S

S

S

G

Y

N

G

G

P

-

R

R

E
|
E

Q

L

G

G

R

E

S

Y

A

G

I

F

E

H

F

E

Y

Y

T

T

I

E

I

V

K

K

T

T

active site: N163 (= N153), K186 (= K176), E262 (= E253), C296 (= C287), E393 (= E386), E470 (= E465)
binding 7-(diethylamino)-4-methyl-2H-1-benzopyran-2-one: G219 (= G213), G223 (= G217), A224 (= A218), V243 (≠ T235), L246 (≠ R238)

5l2nA Structure of aldh1a1 in complex with buc25 (see paper)
36% identity, 97% coverage: 11:479/484 of query aligns to 17:484/494 of 5l2nA

query
sites
5l2nA

F

F

I

I

A

N

G

N

S

E

W

W

R

H

P

D

G

S

R

V

-

S

-

G

E

K

R

K

L

F

D

P

I

V

V

F

N

N

P

P

S

A

N

T

L

E

D

E

E

E

L

L

A

C

G

-

S

Q

Y

V

S

E

L

E

A

G

G

D

A

K

D

E

D

D

V

V

A

D

E

K

A

A

V

V

A

K

A

A

R

R

A

Q

A

A

-

F

-

Q

-

I

Q

G

P

S

Q

P

W

W

R

R

A

T

A

M

T

D

V

A

E

S

Q

E

R

R

S

G

L

R

V

L

L

L

D

Y

A

K

I

L

S

A

R

D

A

L

L

I

F

E

D

R

R

D

K

R

D

L

E

L

L

L

A

A

R

T

I

M

A

E

A

S

T

M

E

N

G

G

K

K

T

L

I

Y

P

S

D

N

A

A

-

Y

L

L

G

N

E

D

I

L

T

A

R

G

A

C

A

I

H

K

L

T

A

L

R

R

F

Y

F

C

A

A

A

G

E

W

A

A

L

D

R

K

A

I

P

Q

G

G

E

R

T

T

L

I

G

-

S

P

V

I

R

D

P

G

G

N

V

F

E

F

V

T

D

Y

V

T

T

R

R

H

E

E

P

P

V

I

G

G

V

V

I

C

G

G

L

Q

V

I

T

I

P

P

W

W

N
|
N

F
|
F

P

P

V

L

A

V

T
x
M

P

L

M

I

W
|
W

K

K

I

I

A

G

P

P

A

A

L

L

A

S

F

C

G

G

N

N

A

T

V

V

I

V

W

V

K
|
K

P

P

S

A

E

E

K

Q

T

T

P

P

G

L

I

T

S

A

I

L

A

H

V

V

T

A

R

S

L

L

I

I

A

K

E

E

A

A

L

-

E

-

A

-

H

-

G

G

M

F

P

P

A

P

A

G

L

V

F

V

N

N

L

I

V

V

I

P

G

G

A

Y

G

G

P

P

N

T

I

A

G

G

A

A

V

I

V

S

D

S

A

H

-

M

-

D

V

I

D

D

A

K

V

V

S

A

F

F

T

T

G

G

S

S

V

T

N

E

T

V

G

G

R

K

R

L

I

I

A

K

V

E

R

A

C

A

A

G

E

K

-

S

R

N

M

L

I

K

R

R

V

V

Q

T

L

L

E
|
E

L

L

G

G

Q

K

N

S

P

P

L

C

V

I

V

V

L

L

G

A

D

D

A

A

D

D

P

L

E

D

R

N

A

A

A

V

E

E

I

F

G

A

V

H

N
x
H

S
x
G

A

V

Y

F

F
x
Y

H

H

A

Q

G

G

Q

Q

R
x
C

C
|
C

T
x
I

A

A

T

A

G

S

R

R

F

I

I

F

V

V

E

E

D

E

S

S

I

I

H

Y

D

D

A

E

F

F

V

V

A

R

M

S

T

V

E

E

R

R

M

A

A

K

L

Y

R

I

V

L

G

G

H

N

A

P

L

L

L

T

P

P

E

G

T

V

Q

T

I

Q

G

G

P

P

V

Q

I

I

D

D

E

K

F

E

Q

Q

L

Y

T

D

K

K

N

I

L

L

H

D

Y

L

I

I

D

E

T

S

G

G

L

K

K

K

E

E

G

G

A

A

Q

K

L

L

A

E

S

C

G

G

R

P

L

W

D

G

R

-

P

-

T

N

R

K

G

G

W

Y

F

F

L

V

A

Q

P

P

T

T

L

V

F

F

T

S

E

N

T

V

S

T

N

D

A

E

M

M

T

R

I

I

N

A

R

K

E

E

E
|
E

V

I

F

F

G

G

P

P

V

V

A

Q

S

Q

V

I

I

M

R

K

V

F

K

K

D

S

Y

L

E

D

A

V

L

I

H

K

V

R

A

A

N

N

D

N

T

T

D

F

Y

Y

G

G

L

L

S

S

S

A

G

G

I

V

I

F

T

T

N

K

S

D

M

I

K

D

H

K

A

A

R

I

H

T

F

I

Q

S

A

S

N

A

I

L

Q

Q

A

A

G

G

M

T

T

V

M

W

L

V

N

N

L

C

P
x
Y

T
x
G

A

V

G

-

V
|
V

D

S

Y

A

H

Q

V

C

P

P

F
|
F

G

G

R

F

K

K

M

M

S

S

S

G

Y

N

G

G

P

-

R

R

E
|
E

Q

L

G

G

R

E

S

Y

A

G

I

F

E

H

F

E

Y

Y

T

T

I

E

I

V

K

K

T

T

active site: N163 (= N153), K186 (= K176), E262 (= E253), C296 (= C287), E393 (= E386), E470 (= E465)
binding 3-benzyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl methanesulfonate: F164 (= F154), M168 (≠ T158), W171 (= W161), H286 (≠ N277), G287 (≠ S278), Y290 (≠ F281), C295 (≠ R286), C296 (= C287), I297 (≠ T288), Y450 (≠ P443), G451 (≠ T444), V453 (= V447), F459 (= F453)

5l2mA Structure of aldh1a1 in complex with buc11 (see paper)
36% identity, 97% coverage: 11:479/484 of query aligns to 17:484/494 of 5l2mA

query
sites
5l2mA

F

F

I

I

A

N

G

N

S

E

W

W

R

H

P

D

G

S

R

V

-

S

-

G

E

K

R

K

L

F

D

P

I

V

V

F

N

N

P

P

S

A

N

T

L

E

D

E

E

E

L

L

A

C

G

-

S

Q

Y

V

S

E

L

E

A

G

G

D

A

K

D

E

D

D

V

V

A

D

E

K

A

A

V

V

A

K

A

A

R

R

A

Q

A

A

-

F

-

Q

-

I

Q

G

P

S

Q

P

W

W

R

R

A

T

A

M

T

D

V

A

E

S

Q

E

R

R

S

G

L

R

V

L

L

L

D

Y

A

K

I

L

S

A

R

D

A

L

L

I

F

E

D

R

R

D

K

R

D

L

E

L

L

L

A

A

R

T

I

M

A

E

A

S

T

M

E

N

G

G

K

K

T

L

I

Y

P

S

D

N

A

A

-

Y

L

L

G

N

E

D

I

L

T

A

R

G

A

C

A

I

H

K

L

T

A

L

R

R

F

Y

F

C

A

A

A

G

E

W

A

A

L

D

R

K

A

I

P

Q

G

G

E

R

T

T

L

I

G

-

S

P

V

I

R

D

P

G

G

N

V

F

E

F

V

T

D

Y

V

T

T

R

R

H

E

E

P

P

V

I

G

G

V

V

I

C

G

G

L

Q

V

I

T

I

P

P

W

W

N
|
N

F
|
F

P

P

V

L

A

V

T

M

P

L

M

I

W

W

K

K

I

I

A

G

P

P

A

A

L

L

A

S

F

C

G

G

N

N

A

T

V

V

I

V

W

V

K
|
K

P

P

S

A

E

E

K

Q

T

T

P

P

G

L

I

T

S

A

I

L

A

H

V

V

T

A

R

S

L

L

I

I

A

K

E

E

A

A

L

-

E

-

A

-

H

-

G

G

M

F

P

P

A

P

A

G

L

V

F

V

N

N

L

I

V

V

I

P

G

G

A

Y

G

G

P

P

N

T

I

A

G

G

A

A

V

I

V

S

D

S

A

H

-

M

-

D

V

I

D

D

A

K

V

V

S

A

F

F

T

T

G

G

S

S

V

T

N

E

T

V

G

G

R

K

R

L

I

I

A

K

V

E

R

A

C

A

A

G

E

K

-

S

R

N

M

L

I

K

R

R

V

V

Q

T

L

L

E
|
E

L

L

G

G

Q

K

N

S

P

P

L

C

V

I

V

V

L

L

G

A

D

D

A

A

D

D

P

L

E

D

R

N

A

A

A

V

E

E

I
x
F

G

A

V

H

N
x
H

S

G

A

V

Y

F

F
x
Y

H

H

A

Q

G

G

Q

Q

R

C

C
|
C

T

I

A

A

T

A

G

S

R

R

F

I

I

F

V

V

E

E

D

E

S

S

I

I

H

Y

D

D

A

E

F

F

V

V

A

R

M

S

T

V

E

E

R

R

M

A

A

K

L

Y

R

I

V

L

G

G

H

N

A

P

L

L

L

T

P

P

E

G

T

V

Q

T

I

Q

G

G

P

P

V

Q

I

I

D

D

E

K

F

E

Q

Q

L

Y

T

D

K

K

N

I

L

L

H

D

Y

L

I

I

D

E

T

S

G

G

L

K

K

K

E

E

G

G

A

A

Q

K

L

L

A

E

S

C

G

G

R

P

L

W

D

G

R

-

P

-

T

N

R

K

G

G

W

Y

F

F

L

V

A

Q

P

P

T

T

L

V

F

F

T

S

E

N

T

V

S

T

N

D

A

E

M

M

T

R

I

I

N

A

R

K

E

E

E
|
E

V

I

F

F

G

G

P

P

V

V

A

Q

S

Q

V

I

I

M

R

K

V

F

K

K

D

S

Y

L

E

D

A

V

L

I

H

K

V

R

A

A

N

N

D

N

T

T

D

F

Y

Y

G

G

L

L

S

S

S

A

G

G

I

V

I

F

T

T

N

K

S

D

M

I

K

D

H

K

A

A

R

I

H

T

F

I

Q

S

A

S

N

A

I

L

Q

Q

A

A

G

G

M

T

T

V

M

W

L

V

N

N

L

C

P

Y

T

G

A

V

G

-

V

V

D

S

Y

A

H

Q

V

C

P

P

F

F

G

G

R

F

K

K

M

M

S

S

S

G

Y

N

G

G

P

-

R

R

E
|
E

Q

L

G

G

R

E

S

Y

A

G

I

F

E

H

F

E

Y

Y

T

T

I

E

I

V

K

K

T

T

active site: N163 (= N153), K186 (= K176), E262 (= E253), C296 (= C287), E393 (= E386), E470 (= E465)
binding 2,3,5-trimethyl-6-[3-oxo-3-(piperidin-1-yl)propyl]-7H-furo[3,2-g][1]benzopyran-7-one: F164 (= F154), F283 (≠ I274), H286 (≠ N277), Y290 (≠ F281)

4wpnA Structure of human aldh1a1 with inhibitor cm053 (see paper)
36% identity, 97% coverage: 11:479/484 of query aligns to 17:484/494 of 4wpnA

query
sites
4wpnA

F

F

I

I

A

N

G

N

S

E

W

W

R

H

P

D

G

S

R

V

-

S

-

G

E

K

R

K

L

F

D

P

I

V

V

F

N

N

P

P

S

A

N

T

L

E

D

E

E

E

L

L

A

C

G

-

S

Q

Y

V

S

E

L

E

A

G

G

D

A

K

D

E

D

D

V

V

A

D

E

K

A

A

V

V

A

K

A

A

R

R

A

Q

A

A

-

F

-

Q

-

I

Q

G

P

S

Q

P

W

W

R

R

A

T

A

M

T

D

V

A

E

S

Q

E

R

R

S

G

L

R

V

L

L

L

D

Y

A

K

I

L

S

A

R

D

A

L

L

I

F

E

D

R

R

D

K

R

D

L

E

L

L

L

A

A

R

T

I

M

A

E

A

S

T

M

E

N

G

G

K

K

T

L

I

Y

P

S

D

N

A

A

-

Y

L

L

G

N

E

D

I

L

T

A

R

G

A

C

A

I

H

K

L

T

A

L

R

R

F

Y

F

C

A

A

A

G

E

W

A

A

L

D

R

K

A

I

P

Q

G

G

E

R

T

T

L

I

G

-

S

P

V

I

R

D

P

G

G

N

V

F

E

F

V

T

D

Y

V

T

T

R

R

H

E

E

P

P

V

I

G

G

V

V

I

C

G

G

L

Q

V

I

T

I

P

P

W

W

N
|
N

F
|
F

P

P

V

L

A

V

T

M

P

L

M

I

W

W

K

K

I

I

A

G

P

P

A

A

L

L

A

S

F

C

G

G

N

N

A

T

V

V

I

V

W

V

K
|
K

P

P

S

A

E

E

K

Q

T

T

P

P

G

L

I

T

S

A

I

L

A

H

V

V

T

A

R

S

L

L

I

I

A

K

E

E

A

A

L

-

E

-

A

-

H

-

G

G

M

F

P

P

A

P

A

G

L

V

F

V

N

N

L

I

V

V

I

P

G

G

A

Y

G

G

P

P

N

T

I

A

G

G

A

A

V

I

V

S

D

S

A

H

-

M

-

D

V

I

D

D

A

K

V

V

S

A

F

F

T

T

G

G

S

S

V

T

N

E

T

V

G

G

R

K

R

L

I

I

A

K

V

E

R

A

C

A

A

G

E

K

-

S

R

N

M

L

I

K

R

R

V

V

Q

T

L

L

E
|
E

L

L

G

G

Q

K

N

S

P

P

L

C

V

I

V

V

L

L

G

A

D

D

A

A

D

D

P

L

E

D

R

N

A

A

A

V

E

E

I

F

G

A

V

H

N
x
H

S
x
G

A

V

Y

F

F
x
Y

H

H

A

Q

G

G

Q

Q

R
x
C

C
|
C

T
x
I

A

A

T

A

G

S

R

R

F

I

I

F

V

V

E

E

D

E

S

S

I

I

H

Y

D

D

A

E

F

F

V

V

A

R

M

S

T

V

E

E

R

R

M

A

A

K

L

Y

R

I

V

L

G

G

H

N

A

P

L

L

L

T

P

P

E

G

T

V

Q

T

I

Q

G

G

P

P

V

Q

I

I

D

D

E

K

F

E

Q

Q

L

Y

T

D

K

K

N

I

L

L

H

D

Y

L

I

I

D

E

T

S

G

G

L

K

K

K

E

E

G

G

A

A

Q

K

L

L

A

E

S

C

G

G

R

P

L

W

D

G

R

-

P

-

T

N

R

K

G

G

W

Y

F

F

L

V

A

Q

P

P

T

T

L

V

F

F

T

S

E

N

T

V

S

T

N

D

A

E

M

M

T

R

I

I

N

A

R

K

E

E

E
|
E

V

I

F

F

G

G

P

P

V

V

A

Q

S

Q

V

I

I

M

R

K

V

F

K

K

D

S

Y

L

E

D

A

V

L

I

H

K

V

R

A

A

N

N

D

N

T

T

D

F

Y

Y

G

G

L

L

S

S

S

A

G

G

I

V

I

F

T

T

N

K

S

D

M

I

K

D

H

K

A

A

R

I

H

T

F

I

Q

S

A

S

N

A

I

L

Q

Q

A

A

G

G

M

T

T

V

M

W

L

V

N

N

L

C

P

Y

T
x
G

A

V

G

-

V
|
V

D

S

Y

A

H

Q

V

C

P

P

F

F

G

G

R

F

K

K

M

M

S

S

S

G

Y

N

G

G

P

-

R

R

E
|
E

Q

L

G

G

R

E

S

Y

A

G

I

F

E

H

F

E

Y

Y

T

T

I

E

I

V

K

K

T

T

active site: N163 (= N153), K186 (= K176), E262 (= E253), C296 (= C287), E393 (= E386), E470 (= E465)
binding 1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide: F164 (= F154), H286 (≠ N277), G287 (≠ S278), Y290 (≠ F281), C295 (≠ R286), I297 (≠ T288), G451 (≠ T444), V453 (= V447)

8t0nA Structure of compound 4 bound to human aldh1a1 (see paper)
36% identity, 97% coverage: 11:479/484 of query aligns to 17:484/494 of 8t0nA

query
sites
8t0nA

F

F

I

I

A

N

G

N

S

E

W

W

R

H

P

D

G

S

R

V

-

S

-

G

E

K

R

K

L

F

D

P

I

V

V

F

N

N

P

P

S

A

N

T

L

E

D

E

E

E

L

L

A

C

G

-

S

Q

Y

V

S

E

L

E

A

G

G

D

A

K

D

E

D

D

V

V

A

D

E

K

A

A

V

V

A

K

A

A

R

R

A

Q

A

A

-

F

-

Q

-

I

Q

G

P

S

Q

P

W

W

R

R

A

T

A

M

T

D

V

A

E

S

Q

E

R

R

S

G

L

R

V

L

L

L

D

Y

A

K

I

L

S

A

R

D

A

L

L

I

F

E

D

R

R

D

K

R

D

L

E

L

L

L

A

A

R

T

I

M

A

E

A

S

T

M

E

N

G

G

K

K

T

L

I

Y

P

S

D

N

A

A

-

Y

L

L

G
x
S

E

D

I

L

T

A

R
x
G

A

C

A

I

H

K

L
x
T

A

L

R

R

F

Y

F

C

A

A

A

G

E

W

A

A

L

D

R

K

A

I

P

Q

G

G

E

R

T

T

L

I

G

-

S

P

V

I

R

D

P

G

G

N

V

F

E

F

V

T

D

Y

V

T

T

R

R

H

E

E

P

P

V

I

G

G

V

V

I

C

G

G

L

Q

V
x
I

T
x
I

P
|
P

W
|
W

N
|
N

F

F

P

P

V

L

A
x
V

T

M

P

L

M

I

W
|
W

K

K

I

I

A

G

P

P

A

A

L

L

A

S

F

C

G

G

N

N

A

T

V

V

I

V

W

V

K
|
K

P

P

S

A

E
|
E

K

Q

T

T

P

P

G

L

I

T

S

A

I

L

A

H

V

V

T

A

R

S

L

L

I

I

A

K

E

E

A

A

L

-

E

-

A

-

H

-

G

G

M

F

P

P

A

P

A

G

L

V

F

V

N

N

L

I

V

V

I

P

G

G

A

Y

G
|
G

P

P

N

T

I

A

G
|
G

A
|
A

A

A

V

I

V

S

D

S

A

H

-

M

-

D

V

I

D

D

A

K

V

V

S

A

F
|
F

T
|
T

G
|
G

S
|
S

V

T

N

E

T
x
V

G

G

R

K

R

L

I

I

A

K

V

E

R

A

C

A

A

G

E

K

-

S

R

N

M

L

I

K

R

R

V

V

Q

T

L

L

E
|
E

L

L

G
|
G

G

G

Q

K

N

S

P

P

L

C

V

I

V

V

L

L

G

A

D

D

A

A

D

D

P

L

E

D

R

N

A

A

A

V

E

E

I

F

G

A

V

H

N

H

S

G

A

V

Y

F

F

Y

H

H

A

Q

G

G

Q

Q

R

C

C
|
C

T

I

A

A

T

A

G

S

R

R

F

I

I

F

V

V

E

E

D

E

S

S

I

I

H

Y

D

D

A

E

F

F

V

V

A

R

M

S

T

V

E

E

R

R

M

A

A

K

L

Y

R

I

V

L

G

G

H

N

A

P

L

L

L

T

P

P

E

G

T

V

Q

T

I

Q

G

G

P

P

V

Q

I

I

D

D

E

K

F

E

Q
|
Q

L

Y

T

D

K
|
K

N

I

L

L

H

D

Y

L

I

I

D

E

T

S

G

G

L

K

K

K

E

E

G

G

A

A

Q

K

L

L

A

E

S

C

G

G

R

P

L

W

D

G

R

-

P

-

T

N

R

K

G

G

W

Y

F

F

L

V

A

Q

P

P

T

T

L

V

F

F

T

S

E

N

T

V

S

T

N

D

A

E

M

M

T

R

I

I

N

A

R

K

E

E

E
|
E

V

I

F
|
F

G

G

P

P

V

V

A

Q

S

Q

V

I

I

M

R

K

V

F

K

K

D

S

Y

L

E

D

A

V

L

I

H

K

V

R

A

A

N

N

D

N

T

T

D

F

Y

Y

G

G

L

L

S

S

S

A

G

G

I

V

I

F

T

T

N

K

S

D

M

I

K

D

H

K

A

A

R

I

H

T

F

I

Q

S

A

S

N

A

I

L

Q

Q

A

A

G

G

M

T

T

V

M

W

L

V

N

N

L

C

P

Y

T

G

A

V

G

-

V
|
V

D
x
S

Y
x
A

H

Q

V

C

P

P

F

F

G

G

R

F

K

K

M

M

S

S

S

G

Y

N

G

G

P

-

R

R

E

E

Q

L

G

G

R

E

S

Y

A

G

I

F

E

H

F

E

Y

Y

T

T

I

E

I

V

K

K

T

T

binding nicotinamide-adenine-dinucleotide: I159 (≠ V149), I160 (≠ T150), P161 (= P151), W162 (= W152), N163 (= N153), K186 (= K176), E189 (= E179), G219 (= G213), G223 (= G217), A224 (= A218), F237 (= F229), T238 (= T230), G239 (= G231), S240 (= S232), V243 (≠ T235), E262 (= E253), G264 (= G255), C296 (= C287), Q343 (= Q334), K346 (= K337), E393 (= E386), F395 (= F388)
binding 2-methoxy-6-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol: S114 (≠ G103), G118 (≠ R107), T122 (≠ L111), V167 (≠ A157), W171 (= W161), V453 (= V447), S454 (≠ D448), A455 (≠ Y449)

7jwwA Crystal structure of human aldh1a1 bound to compound (r)-28 (see paper)
36% identity, 97% coverage: 11:479/484 of query aligns to 17:484/494 of 7jwwA

query
sites
7jwwA

F

F

I

I

A

N

G

N

S

E

W

W

R

H

P

D

G

S

R

V

-

S

-

G

E

K

R

K

L

F

D

P

I

V

V

F

N

N

P

P

S

A

N

T

L

E

D

E

E

E

L

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A

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F

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x
M

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W

K

K

I

I

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P

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A

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K

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-

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F

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active site: N163 (= N153), K186 (= K176), E262 (= E253), C296 (= C287), E393 (= E386), E470 (= E465)
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 (≠ R107), T122 (≠ L111), F164 (= F154), M168 (≠ T158), Y290 (≠ F281), C295 (≠ R286), C296 (= C287), I297 (≠ T288), V453 (= V447), F459 (= F453)

7jwvA Crystal structure of human aldh1a1 bound to compound (r)-28 (see paper)
36% identity, 97% coverage: 11:479/484 of query aligns to 17:484/494 of 7jwvA

query
sites
7jwvA

F

F

I

I

A

N

G

N

S

E

W

W

R

H

P

D

G

S

R

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-

S

-

G

E

K

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F

D

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N

N

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A

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D

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L

A

C

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-

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A

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D

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A

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A

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A

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A

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A

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A

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N

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N

A

A

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Y

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D

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A

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x
G

A

C

A

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T

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Y

F

C

A

A

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W

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F

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x
M

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W

K

K

I

I

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G

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N

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I

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G

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P

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K

K

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Y

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L

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H

K

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A

A

N

N

D

N

T

T

D

F

Y

Y

G

G

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L

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S

S

A

G

G

I

V

I

F

T

T

N

K

S

D

M

I

K

D

H

K

A

A

R

I

H

T

F

I

Q

S

A

S

N

A

I

L

Q

Q

A

A

G

G

M

T

T

V

M

W

L

V

N

N

L

C

P

Y

T

G

A

V

G

-

V
|
V

D

S

Y

A

H

Q

V

C

P

P

F
|
F

G

G

R

F

K

K

M

M

S

S

S

G

Y

N

G

G

P

-

R

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E
|
E

Q

L

G

G

R

E

S

Y

A

G

I

F

E

H

F

E

Y

Y

T

T

I

E

I

V

K

K

T

T

active site: N163 (= N153), K186 (= K176), E262 (= E253), C296 (= C287), E393 (= E386), E470 (= E465)
binding 5-[4-(hydroxymethyl)phenyl]-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one: G118 (≠ R107), T122 (≠ L111), F164 (= F154), M168 (≠ T158), Y290 (≠ F281), C295 (≠ R286), I297 (≠ T288), V453 (= V447), F459 (= F453)

Query Sequence

>AZOBR_RS29750 FitnessBrowser__azobra:AZOBR_RS29750
MSPASDRITNFIAGSWRPGRERLDIVNPSNLDELAGSYSLAGADDVAEAVAAARAAQPQW
RAATVEQRSLVLDAISRALFDRKDELARIAATEGGKTIPDALGEITRAAHLARFFAAEAL
RAPGETLGSVRPGVEVDVTREPVGVIGLVTPWNFPVATPMWKIAPALAFGNAVIWKPSEK
TPGISIAVTRLIAEALEAHGMPAALFNLVIGAGPNIGAAVVDAVDAVSFTGSVNTGRRIA
VRCAERMIRVQLELGGQNPLVVLGDADPERAAEIGVNSAYFHAGQRCTATGRFIVEDSIH
DAFVAAMTERMAALRVGHALLPETQIGPVIDEFQLTKNLHYIDTGLKEGAQLASGGGRLD
RPTRGWFLAPTLFTETSNAMTINREEVFGPVASVIRVKDYEEALHVANDTDYGLSSGIIT
NSMKHARHFQANIQAGMTMLNLPTAGVDYHVPFGGRKMSSYGPREQGRSAIEFYTIIKTA
YRAL

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