SitesBLAST

C45 (≠ L31) mutation to S: Decreased solubility, loss of dimerization and strongly decreased activity.
E149 (= E136) mutation to D: Small effect on NAD(+) interaction, but 40% loss of efficiency. Ability to use NADP(+). 70% loss of efficiency with NAD(+); when associated with V-200. Impaired affinity for both cofactors and decreased catalytic efficiency; when associated with G-200.; mutation to N: Ability to use NADP(+) and 33% decreased efficiency with NAD(+). 70% loss of efficiency with NAD(+); when associated with V-200. Impaired affinity for both cofactors and decreased catalytic efficiency; when associated with G-200.; mutation to Q: Loss of specificity for NAD(+) and loss of 25% efficiency. 15% efficiency with NAD(+); when associated with V-200. Impaired affinity for both cofactors and decreased catalytic efficiency; when associated with G-200.; mutation to T: Loss of specificity and increased NADP(+) binding. Decreased catalytic efficiency. Loss of cofactor specificity and same lower efficiency with both; when associated with V-200. Impaired affinity for both cofactors and decreased catalytic efficiency; when associated with G-200. Changed coenzyme preference from NAD(+) to NADP(+), but no effect on the catalytic efficiency; when associated with R-178 and V-200.
V178 (= V165) mutation to R: Changed coenzyme preference from NAD(+) to NADP(+), but no effect on the catalytic efficiency; when associated with T-149 and V-200.
I200 (≠ V187) mutation to G: Changed coenzyme preference from NAD(+) to NADP(+), but impaired affinities for both cofactors. No effect on the interaction with the substrate. Impaired affinities for both cofactors and decreased catalytic efficiencies; when associated with D-149, Q-149, N-149 or T-149.; mutation to V: Also able to use NADP(+) as coenzyme, but no effect on the interaction with the substrate. 15% efficiency with NAD(+); when associated with Q-149. 70% loss of efficiency with NAD(+); when associated with D-149 or N-149. Loss of cofactor specificity and same lower efficiency with both; when associated with T-149. Changed coenzyme preference from NAD(+) to NADP(+), but no effect on the catalytic efficiency; when associated with T-149 and R-178.
C247 (≠ M233) mutation to S: No effect on solubility, but 10% loss of activity.
C253 (= C239) mutation to S: No effect on solubility, but loss of activity.

1ad3A Class 3 aldehyde dehydrogenase complex with nicotinamide-adenine- dinucleotide (see paper)
36% identity, 95% coverage: 2:435/458 of query aligns to 6:433/446 of 1ad3A

query
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1ad3A

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active site: N113 (= N110), K136 (= K133), E208 (= E205), C242 (= C239), E332 (= E334), Y411 (= Y413)
binding nicotinamide-adenine-dinucleotide: A111 (≠ P108), W112 (= W109), N113 (= N110), E139 (= E136), V140 (≠ L137), V168 (= V165), G186 (= G183), V190 (= V187), H288 (= H285), R291 (≠ L288), E332 (= E334), F334 (= F336)

P51648 Aldehyde dehydrogenase family 3 member A2; Aldehyde dehydrogenase 10; Fatty aldehyde dehydrogenase; Microsomal aldehyde dehydrogenase; EC 1.2.1.3; EC 1.2.1.94 from Homo sapiens (Human) (see 5 papers)
37% identity, 93% coverage: 2:426/458 of query aligns to 5:423/485 of P51648

query
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P51648

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I45 (≠ V42) to F: in SLS; severe loss of activity
V64 (≠ L62) to D: in SLS; severe loss of activity; dbSNP:rs72547556
L106 (≠ G104) to R: in SLS; severe loss of activity; dbSNP:rs72547558
N112 (= N110) mutation to A: Loss of enzyme activity.
P114 (= P112) to L: in SLS; severe loss of activity; dbSNP:rs72547559
P121 (= P119) to L: in SLS; severe loss of activity; dbSNP:rs72547560
T184 (= T182) to M: in SLS; severe loss of activity; dbSNP:rs72547562; to R: in SLS; severe loss of activity
G185 (= G183) to A: in SLS; severe loss of activity; dbSNP:rs72547563
E207 (= E205) active site; mutation to Q: Loss of enzyme activity.
C214 (≠ A212) to Y: in SLS; 4% of activity; dbSNP:rs72547564
R228 (≠ D226) to C: in SLS; severe loss of activity; dbSNP:rs72547566
C237 (≠ A235) to Y: in SLS; severe loss of activity; dbSNP:rs72547567
C241 (= C239) active site; mutation to S: Loss of enzyme activity.
D245 (= D243) to N: in SLS; severe loss of activity; dbSNP:rs72547568
K266 (≠ E264) to N: in SLS; mild reduction of activity; the underlying nucleotide substitution affects transcript stability; dbSNP:rs72547569
Y279 (= Y276) to N: in SLS; severe loss of activity; dbSNP:rs72547570
AP 314:315 (≠ PP 317:318) natural variant: AP -> GAKSTVGA (in SLS; 8% of activity)
P315 (= P318) to S: in SLS; common mutation in Europeans; severe loss of enzymatic activity; dbSNP:rs72547571
E331 (= E334) mutation to Q: Loss of enzyme activity.
S365 (≠ T368) to L: in SLS; severe loss of activity; dbSNP:rs72547573
Y410 (= Y413) mutation to F: Decreased enzyme activity with dodecanal and hexadecanal. No effect on enzyme activity with octanal.
H411 (= H414) to Y: in SLS; severe loss of activity
S415 (≠ G418) to N: in SLS; severe loss of activity
F419 (= F422) to S: in SLS; severe loss of activity; dbSNP:rs72547576
R423 (= R426) to H: in SLS; severe loss of activity; dbSNP:rs768290318

Sites not aligning to the query:

445:485 mutation Missing: Decreased enzyme activity with dodecanal. Strongly decreased enzyme activity with hexadecanal. No effect on enzyme activity with octanal.
447 K → E: in SLS; severe loss of activity; dbSNP:rs67939114

Q8W033 Aldehyde dehydrogenase family 3 member I1, chloroplastic; AtALDH3; Ath-ALDH3; EC 1.2.1.3 from Arabidopsis thaliana (Mouse-ear cress) (see paper)
36% identity, 97% coverage: 1:444/458 of query aligns to 78:520/550 of Q8W033

query
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Q8W033

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I

L

I

V

A

D

P

S

D

D

Y

V

P

N

V

L

A

Q

Q

V

A

A

R

R

D

R

I

I

A

I

F

A

G

G

K

K

L

W

-

A

M
x
C

N

N

A

S

G

G

Q

Q

T

A

C
|
C

I

I

A

G

P

V

D

D

Y

Y

V

V

L

I

I

T

E

T

R

K

S

D

K

F

L

A

E

S

T

K

F

L

A

I

A

D

A

A

F

L

I

K

A

T

T

E

A

L

E

E

T

T

F

F

Y

F

P

G

R

Q

Q

N

S

A

G

L

E

E

T

S

H

K

Y

D

T

L

S

S

L

R

V

I

G

V

E

N

R

S

A

F

H

H

D

F

R

K

L

R

M

L

R

E

G

S

I

M

G

L

E

K

C

E

R

N

A

G

R

V

G

A

V

N

K

K

L

I

M

V

S

H

A

G

G

G

I

-

A

R

L

I

P

T

A

E

K

D

G

K

V

L

H

K

I

I

P

S

P

P

T

T

L

I

V

L

I

L

D

D

P

V

P

P

A

E

D

A

C

S

L

S

L

M

M

M

E

Q

E

E

I

I

F

F

G

G

P

P

V

L

L

L

P

P

L

I

I

I

P

T

Y

V

D

Q

D

K

F

I

D

E

A

D

A

G

L

F

K

Q

F

V

I

I

R

R

E

S

R

K

P

P

R

K

P

P

L

L

A

A

L

A

Y

Y

L

L

F

F

T

T

C

N

D

N

K

K

A

E

I

L

E

E

E

K

K

Q

A

F

L

V

R

Q

N

D

T

V

I

S

S

A

G

G

N

G

V

I

T

T

V

I

N

N

G

D

T

T

L

V

L

L

H

H

I

V

A

T

Q

V

N

K

D

D

L

L

P

P

F

F

G

G

I

V

G

G

P

E

S

S

G

G

I

I

G

G

A

A

Y

Y

H

H

G

G

H

K

E

F

G

S

F

Y

K

E

R

T

F

F

S

S

H

H

A

K

R

K

G

G

I

V

A

L

K

Y

V

R

R

S

I

F

F

S

N

G

P

D

A

A

R

D

L

L

A

R

M

Y

P

P

Y

Y

C114 (≠ A37) mutation to S: No effect on solubility, but loss of dimerization and 80% loss of activity.
C142 (≠ L66) mutation to S: No effect on solubility, but decreased activity.
V263 (= V187) mutation to I: No effect on substrate specificity, but decreased affinity for NADP(+) and increased affinity for NAD(+).
C286 (≠ S210) mutation to S: No effect on solubility, but no effect on activity.
C310 (≠ M233) mutation to S: No effect on solubility, but no effect on activity.
C316 (= C239) mutation to S: No effect on solubility, but loss of activity.

P30838 Aldehyde dehydrogenase, dimeric NADP-preferring; ALDHIII; Aldehyde dehydrogenase 3; Aldehyde dehydrogenase family 3 member A1; EC 1.2.1.5 from Homo sapiens (Human) (see 4 papers)
35% identity, 93% coverage: 2:426/458 of query aligns to 8:426/453 of P30838

query
sites
P30838

L

V

K

K

R

R

Q

A

R

R

E

A

A

A

F

F

D

S

E

S

E

G

M

R

H

T

P

R

S

P

L

L

E

Q

V

F

R

R

R

I

D

Q

R

Q

L

L

N

E

R

A

I

L

G

Q

R

R

L

L

L

I

K

Q

E

E

N

Q

Q

E

A

Q

A

E

L

L

C

V

E

G

A

A

V

L

S

A

R

A

D

D

F

L

G

-

H

H

R

K

S

N

H

E

H

W

E

N

T

A

I

Y

Q

Y

L

E

E

E

I

V

A

V

P

Y

L

V

M

L

G

E

A

E

L

I

R

E

H

Y

T

M

R

I

A

Q

R

K

L

L

R

P

R

E

W

W

M

A

K

A

P

D

E

E

R

P

R

V

S

E

R

K

S

T

L

P

E

Q

F

T

L

Q

Q

Q

F

D

S

E

N

L

W

Y

V

I

Q

H

Y

S

Q

E

P

P

L

L

G

G

V

V

I

V

G

L

I

V

M

I

V

G

P

T

W

W

N

N

Y

Y

P

P

L

F

L

N

L

L

A

T

L

I

G

Q

P

P

L

M

I

V

D

G

I

A

L

I

A

A

G

G

N

N

R
x
S

A

V

M

V

I

L

K

K

P

P

S

S

E

E

L

L

L

S

P

E

V

N

T

M

S

A

A

S

L

L

A

A

R

T

L

I

A

I

G

P

T

Q

Y

Y

F

L

K

D

P

K

E

D

E

L

V

Y

A

P

V

V

T

I

E

N

G

G

V

V

E

P

T

E

A

T

E

T

A

E

F

L

S

L

A

K

L

E

P

R

F

F

D

D

H

H

L

I

I

L

F

Y

T

T

G

G

S

S

T

T

A

G

V

V

A

G

R

K

K

I

V

I

M

M

A

T

A

A

E

K

N

H

L

L

T

T

P

P

L

V

T

T

L

L

E
|
E

L

L

G

G

K

K

S

S

P

P

A

C

I

Y

I

V

A

D

P

K

D

N

Y

C

P

D

V

L

A

D

Q

V

A

A

A

C

R

R

D

R

I

I

A

A

F

W

G

G

K

K

L

F

M

M

N

N

A

S

G

G

Q

Q

T

T

C
|
C

I

V

A

A

P

P

D

D

Y

Y

V

I

L

L

I

C

E

D

R

P

S

S

K

I

L

Q

E

N

T

Q

F

I

A

V

A

E

A

K

F

L

I

K

A

K

T

S

A

L

E

K

T

E

F

F

Y

Y

P

G

R

E

Q

D

S

A

G

K

E

K

T

S

-

R

H

D

Y

Y

T

G

S

R

L

I

V

I

G

S

E

A

R

R

A

H

H

F

D

Q

R

R

L

V

M

M

R

G

G

L

I

I

G

-

E

-

C

-

R

-

A

-

R

E

G

G

V

Q

K

K

L

V

M

A

S

Y

A

G

G

G

I

T

A

G

L

-

P

D

A

A

K

A

G

T

V

R

H

Y

I

I

P

A

P

P

T

T

L

I

V

L

I

T

D

D

P

V

P

D

A

P

D

Q

C

S

L
x
P

L

V

M

M

E

Q

E

E

I

I

F

F

G

G

P

P

V

V

L

L

P

P

L

I

I

V

P

C

Y

V

D

R

D

S

F

L

D

E

A

E

A

A

L

I

K

Q

F

F

I

I

R

N

E

Q

R

R

P

E

R

K

P

P

L

L

A

A

L

L

Y

Y

L

M

F

F

T

S

C

S

D

N

K

D

A

K

I

V

E

I

E

K

K

K

A

M

L

I

R

A

N

E

T

T

I

S

S

S

G

G

N

G

V

V

T

A

V

A

N

N

G

D

T

V

L

I

L

V

H

H

I

I

A

T

Q

L

N

H

D

S

L

L

P

P

F

F

G

G

I

V

G

G

P

N

S

S

G

G

I

M

G

G

A

S

Y

Y

H

H

G

G

H

K

E

K

G

S

F

F

K

E

R

T

F

F

S

S

H

H

A

R

R

R

S134 (≠ R129) to A: in dbSNP:rs887241
E210 (= E205) active site
C244 (= C239) active site; mutation to S: Abolishes activity.
P329 (≠ L329) to A: in allele ALDH3A1*2; dbSNP:rs2228100

8bb8A Crystal structure of human aldehyde dehydrogenase aldh3a1 in complex with octanal (see paper)
36% identity, 93% coverage: 2:426/458 of query aligns to 7:425/447 of 8bb8A

query
sites
8bb8A

L

V

K

K

R

R

Q

A

R

R

E

A

A

A

F

F

D

S

E

S

E

G

M

R

H

T

P

R

S

P

L

L

E

Q

V

F

R

R

R

I

D

Q

R

Q

L

L

N

E

R

A

I

L

G

Q

R

R

L

L

L

I

K

Q

E

E

N

Q

Q

E

A

Q

A

E

L

L

C

V

E

G

A

A

V

L

S

A

R

A

D

D

F

L

G

-

H

H

R

K

S

N

H

E

H

W

E

N

T

A

I

Y

Q

Y

L

E

E

E

I

V

A

V

P
x
Y

L

V

M

L

G

E

A

E

L

I

R

E

H

Y

T

M

R

I

A

Q

R

K

L

L

R

P

R

E

W

W

M

A

K

A

P

D

E

E

R

P

R

V

S

E

R

K

S

T

L

P

E

Q

F

T

L

Q

Q

Q

F

D

S

E

N

L

W

Y

V

I

Q

H

Y

S

Q

E

P

P

L

L

G

G

V

V

I

V

G

L

I

V

M

I

V

G

P

T

W

W

N

N

Y
|
Y

P

P

L

F

L
x
N

L

L

A

T

L

I

G

Q

P

P

L

M

I

V

D

G

I

A

L

I

A

A

G

G

N

N

R

S

A

V

M

V

I

L

K

K

P

P

S

S

E

E

L

L

L

S

P

E

V

N

T

M

S

A

A

S

L

L

A

A

R

T

L

I

A

I

G

P

T

Q

Y

Y

F

L

K

D

P

K

E

D

E

L

V

Y

A

P

V

V

T

I

E

N

G

G

V

V

-

P

E

E

T

T

A

T

E

E

A

L

F

L

S

K

A

E

L

R

P

-

F

F

D

D

H

H

L

I

I

L

F

Y

T

T

G

G

S

S

T

T

A

G

V

V

A

G

R

K

K

I

V

I

M

M

A

T

A

A

E

K

N

H

L

L

T

T

P

P

L

V

T

T

L

L

E

E

L

L

G

G

K

K

S

S

P

P

A

C

I

Y

I

V

A

D

P

K

D

N

Y

C

P

D

V

L

A

D

Q

V

A

A

A

C

R

R

D

R

I

I

A

A

F

W

G

G

K

K

L

F

M

M

N

N

A

S

G

G

Q

Q

T

T

C
|
C

I

V

A

A

P

P

D

D

Y

Y

V

I

L

L

I

C

E

D

R

P

S

S

K

I

L

Q

E

N

T

Q

F

I

A

V

A

E

A

K

F

L

I

K

A

K

T

S

A

L

E

K

T

E

F

F

Y

Y

P

G

R

E

Q

D

S

A

G

K

E

K

T

S

-

R

H

D

Y

Y

T

G

S

R

L

I

V

I

G

S

E

A

R

R

A

H

H

F

D

Q

R

R

L

V

M

M

R

G

G

L

I

I

G

-

E

-

C

-

R

-

A

-

R

E

G

G

V

Q

K

K

L

V

M

A

S

Y

A

G

G

G

I

T

A

G

L

-

P

D

A

A

K

A

G

T

V

R

H

Y

I

I

P

A

P

P

T

T

L

I

V

L

I

T

D

D

P

V

P

D

A

P

D

Q

C

S

L

P

L

V

M

M

E

Q

E

E

I

I

F

F

G

G

P

P

V

V

L

L

P

P

L

I

I

V

P

C

Y

V

D

R

D

S

F

L

D

E

A

E

A

A

L

I

K

Q

F

F

I

I

R

N

E

Q

R

R

P

E

R

K

P

P

L

L

A

A

L

L

Y

Y

L

M

F

F

T

S

C

S

D

N

K

D

A

K

I

V

E

I

E

K

K

K

A

M

L

I

R

A

N

E

T

T

I

S

S

S

G

G

N

G

V

V

T

A

V

A

N

N

G

D

T

V

L

I

L

V

H

H

I
|
I

A
x
T

Q

L

N

H

D

S

L

L

P

P

F

F

G

G

I

V

G

G

P

N

S

S

G

G

I

M

G

G

A

S

Y

Y

H
|
H

G

G

H

K

E

K

G

S

F

F

K

E

R

T

F

F

S

S

H

H

A

R

R

R

binding octanal: Y65 (≠ P61), Y115 (= Y111), N118 (≠ L114), C243 (= C239), I394 (= I395), T395 (≠ A396), H413 (= H414)

4l1oB Crystal structure of human aldh3a1 with inhibitor 1-{[4-(1,3- benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-1h-indole-2,3-dione (see paper)
36% identity, 93% coverage: 2:426/458 of query aligns to 7:425/452 of 4l1oB

query
sites
4l1oB

L

V

K

K

R

R

Q

A

R

R

E

A

A

A

F

F

D

S

E

S

E

G

M

R

H

T

P

R

S

P

L

L

E

Q

V

F

R

R

R

I

D

Q

R

Q

L

L

N

E

R

A

I

L

G

Q

R

R

L

L

L

I

K

Q

E

E

N

Q

Q

E

A

Q

A

E

L

L

C

V

E

G

A

A

V

L

S

A

R

A

D

D

F

L

G

-

H

H

R

K

S

N

H

E

H

W

E

N

T

A

I

Y

Q

Y

L

E

E

E

I

V

A

V

P

Y

L

V

M

L

G

E

A

E

L

I

R

E

H

Y

T

M

R

I

A

Q

R

K

L

L

R

P

R

E

W

W

M

A

K

A

P

D

E

E

R

P

R

V

S

E

R

K

S

T

L

P

E

Q

F

T

L

Q

Q

Q

F

D

S

E

N

L

W

Y

V

I

Q

H

Y

S

Q

E

P

P

L

L

G

G

V

V

I

V

G

L

I

V

M

I

V

G

P

T

W

W

N
|
N

Y
|
Y

P

P

L

F

L
x
N

L
|
L

A

T

L

I

G

Q

P

P

L

M

I

V

D

G

I

A

L

I

A

A

G

G

N

N

R

A

A

V

M

V

I

L

K
|
K

P

P

S

S

E

E

L

L

L

S

P

E

V

N

T

M

S

A

A

S

L

L

A

A

R

T

L

I

A

I

G

P

T

Q

Y

Y

F

L

K

D

P

K

E

D

E

L

V

Y

A

P

V

V

T

I

E

N

G

G

V

V

-

P

E

E

T

T

A

T

E

E

A

L

F

L

S

K

A

E

L

R

P

-

F

F

D

D

H

H

L

I

I

L

F

Y

T

T

G

G

S

S

T

T

A

G

V

V

A

G

R

K

K

I

V

I

M

M

A

T

A

A

E

K

N

H

L

L

T

T

P

P

L

V

T

T

L

L

E
|
E

L

L

G

G

K

K

S

S

P

P

A

C

I

Y

I

V

A

D

P

K

D

N

Y

C

P

D

V

L

A

D

Q

V

A

A

A

C

R

R

D

R

I

I

A

A

F

W

G

G

K

K

L

F

M

M

N

N

A

S

G

G

Q

Q

T
|
T

C
|
C

I

V

A

A

P

P

D

D

Y

Y

V

I

L

L

I

C

E

D

R

P

S

S

K

I

L

Q

E

N

T

Q

F

I

A

V

A

E

A

K

F

L

I

K

A

K

T

S

A

L

E

K

T

E

F

F

Y

Y

P

G

R

E

Q

D

S

A

G

K

E

K

T

S

-

R

H

D

Y

Y

T

G

S

R

L

I

V

I

G

S

E

A

R

R

A

H

H

F

D

Q

R

R

L

V

M

M

R

G

G

L

I

I

G

-

E

-

C

-

R

-

A

-

R

E

G

G

V

Q

K

K

L

V

M

A

S

Y

A

G

G

G

I

T

A

G

L

-

P

D

A

A

K

A

G

T

V

R

H

Y

I

I

P

A

P

P

T

T

L

I

V

L

I

T

D

D

P

V

P

D

A

P

D

Q

C

S

L

P

L

V

M

M

E

Q

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

L

L

P

P

L

I

I

V

P

C

Y

V

D

R

D

S

F

L

D

E

A

E

A

A

L

I

K

Q

F

F

I

I

R

N

E

Q

R

R

P

E

R

K

P

P

L

L

A

A

L

L

Y

Y

L

M

F

F

T

S

C

S

D

N

K

D

A

K

I

V

E

I

E

K

K

K

A

M

L

I

R

A

N

E

T

T

I

S

S

S

G

G

N

G

V

V

T

A

V

A

N

N

G

D

T

V

L
x
I

L

V

H

H

I
|
I

A

T

Q

L

N

H

D

S

L

L

P

P

F
|
F

G

G

I

V

G

G

P

N

S

S

G

G

I

M

G

G

A

S

Y
|
Y

H
|
H

G

G

H

K

E

K

G

S

F

F

K

E

R

T

F

F

S

S

H

H

A

R

R

R

active site: N114 (= N110), K137 (= K133), E209 (= E205), C243 (= C239), E333 (= E334), Y412 (= Y413)
binding (3S)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1,3-dihydro-2H-indol-2-one: Y115 (= Y111), N118 (≠ L114), L119 (= L115), E209 (= E205), T242 (= T238), C243 (= C239), I391 (≠ L392), I394 (= I395), F401 (= F402), H413 (= H414)

4l2oA Crystal structure of human aldh3a1 with its selective inhibitor 1-(4- fluorophenyl)sulfonyl-2-methylbenzimidazole
35% identity, 93% coverage: 2:426/458 of query aligns to 7:425/446 of 4l2oA

query
sites
4l2oA

L

V

K

K

R

R

Q

A

R

R

E

A

A

A

F

F

D

S

E

S

E

G

M

R

H

T

P

R

S

P

L

L

E

Q

V

F

R

R

R

I

D

Q

R

Q

L

L

N

E

R

A

I

L

G

Q

R

R

L

L

L

I

K

Q

E

E

N

Q

Q

E

A

Q

A

E

L

L

C

V

E

G

A

A

V

L

S

A

R

A

D

D

F

L

G

-

H

H

R

K

S

N

H

E

H

W

E

N

T

A

I

Y

Q

Y

L
x
E

E

E

I

V

A

V

P
x
Y

L

V

M

L

G

E

A

E

L

I

R

E

H

Y

T

M

R

I

A

Q

R

K

L

L

R

P

R

E

W

W

M

A

K

A

P

D

E

E

R

P

R

V

S

E

R

K

S

T

L

P

E

Q

F

T

L

Q

Q

Q

F

D

S

E

N

L

W

Y

V

I

Q

H

Y

S

Q

E

P

P

L

L

G

G

V

V

I

V

G

L

I

V

M

I

V

G

P
x
T

W
|
W

N
|
N

Y
|
Y

P

P

L

F

L
x
N

L
|
L

A

T

L

I

G

Q

P

P

L

M

I

V

D

G

I

A

L

I

A

A

G

G

N

N

R

A

A

V

M

V

I

L

K
|
K

P

P

S

S

E
|
E

L

L

L

S

P

E

V

N

T

M

S

A

A

S

L

L

A

A

R

T

L

I

A

I

G

P

T

Q

Y

Y

F

L

K

D

P

K

E

D

E

L

V

Y

A

P

V

V

T

I

E

N

G

G

V
|
V

E

P

T

E

A

T

E

T

A

E

F

L

S

L

A

K

L

E

P

R

F

F

D

D

H

H

L

I

I

L

F

Y

T
|
T

G
|
G

S
|
S

T

T

A

G

V
|
V

A

G

R

K

K

I

V

I

M

M

A

T

A

A

E

K

N

H

L

L

T

T

P

P

L

V

T

T

L

L

E
|
E

L
|
L

G
|
G

G

G

K

K

S

S

P

P

A

C

I

Y

I

V

A

D

P

K

D

N

Y

C

P

D

V

L

A

D

Q

V

A

A

A

C

R

R

D

R

I

I

A

A

F

W

G

G

K

K

L

F

M
|
M

N

N

A

S

G

G

Q

Q

T

T

C
|
C

I

V

A

A

P

P

D

D

Y

Y

V

I

L

L

I

C

E

D

R

P

S

S

K

I

L

Q

E

N

T

Q

F

I

A

V

A

E

A

K

F

L

I

K

A

K

T

S

A

L

E

K

T

E

F

F

Y

Y

P

G

R

E

Q

D

S

A

G

K

E

K

T

S

-

R

H

D

Y

Y

T

G

S

R

L

I

V

I

G

S

E

A

R

R

A
x
H

H

F

D

Q

R

R

L

V

M

M

R

G

G

L

I

I

G

-

E

-

C

-

R

-

A

-

R

E

G

G

V

Q

K

K

L

V

M

A

S

Y

A

G

G

G

I

T

A

G

L

-

P

D

A

A

K

A

G

T

V

R

H

Y

I

I

P

A

P

P

T

T

L

I

V

L

I

T

D

D

P

V

P

D

A

P

D

Q

C

S

L

P

L

V

M

M

E

Q

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

L

L

P

P

L

I

I

V

P

C

Y

V

D

R

D

S

F

L

D

E

A

E

A

A

L

I

K

Q

F

F

I

I

R

N

E

Q

R

R

P

E

R

K

P

P

L

L

A

A

L

L

Y

Y

L

M

F

F

T

S

C

S

D

N

K

D

A

K

I

V

E

I

E

K

K

K

A

M

L

I

R

A

N

E

T

T

I

S

S

S

G

G

N

G

V

V

T

A

V

A

N

N

G

D

T

V

L
x
I

L

V

H

H

I
|
I

A
x
T

Q

L

N

H

D

S

L

L

P

P

F
|
F

G

G

I

V

G

G

P

N

S

S

G

G

I

M

G

G

A

S

Y
|
Y

H
|
H

G

G

H

K

E

K

G

S

F

F

K

E

R

T

F

F

S

S

H

H

A

R

R

R

active site: N114 (= N110), K137 (= K133), E209 (= E205), C243 (= C239), E333 (= E334), Y412 (= Y413)
binding 1-[(4-fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole: E61 (≠ L57), Y65 (≠ P61), Y115 (= Y111), N118 (≠ L114), L119 (= L115), M237 (= M233), C243 (= C239), I391 (≠ L392), I394 (= I395), T395 (≠ A396), F401 (= F402), H413 (= H414)
binding nicotinamide-adenine-dinucleotide: T112 (≠ P108), W113 (= W109), N114 (= N110), L119 (= L115), E140 (= E136), V169 (= V165), T186 (= T182), G187 (= G183), S188 (= S184), V191 (= V187), E209 (= E205), L210 (= L206), G211 (= G207), C243 (= C239), H289 (≠ A284), E333 (= E334), F335 (= F336), F401 (= F402)

4h80A Crystal structure of human aldh3a1 with its isozyme selective inhibitor - n-[4-(4-methylsulfonyl-2-nitroanilino)phenyl]acetamide
35% identity, 93% coverage: 2:426/458 of query aligns to 7:425/446 of 4h80A

query
sites
4h80A

L

V

K

K

R

R

Q

A

R

R

E

A

A

A

F

F

D

S

E

S

E

G

M

R

H

T

P

R

S

P

L

L

E

Q

V

F

R

R

R

I

D

Q

R

Q

L

L

N

E

R

A

I

L

G

Q

R

R

L

L

L

I

K

Q

E

E

N

Q

Q

E

A

Q

A

E

L

L

C

V

E

G

A

A

V

L

S

A

R

A

D

D

F

L

G

-

H

H

R

K

S

N

H

E

H

W

E

N

T

A

I

Y

Q

Y

L
x
E

E

E

I

V

A

V

P
x
Y

L

V

M

L

G

E

A

E

L

I

R

E

H

Y

T

M

R

I

A

Q

R

K

L

L

R

P

R

E

W

W

M

A

K

A

P

D

E

E

R

P

R

V

S

E

R

K

S

T

L

P

E

Q

F

T

L

Q

Q

Q

F

D

S

E

N

L

W

Y

V

I

Q

H

Y

S

Q

E

P

P

L

L

G

G

V

V

I

V

G

L

I

V

M

I

V

G

P

T

W

W

N
|
N

Y
|
Y

P

P

L

F

L
x
N

L

L

A

T

L

I

G

Q

P

P

L

M

I

V

D

G

I

A

L

I

A

A

G

G

N

N

R

A

A

V

M

V

I

L

K
|
K

P

P

S

S

E

E

L

L

L

S

P

E

V

N

T

M

S

A

A

S

L

L

A

A

R

T

L

I

A

I

G

P

T

Q

Y

Y

F

L

K

D

P

K

E

D

E

L

V

Y

A

P

V

V

T

I

E

N

G

G

V

V

E

P

T

E

A

T

E

T

A

E

F

L

S

L

A

K

L

E

P

R

F

F

D

D

H

H

L

I

I

L

F

Y

T

T

G

G

S

S

T

T

A

G

V

V

A

G

R

K

K

I

V

I

M

M

A

T

A

A

E

K

N

H

L

L

T

T

P

P

L

V

T

T

L

L

E
|
E

L

L

G

G

K

K

S

S

P

P

A

C

I

Y

I

V

A

D

P

K

D

N

Y

C

P

D

V

L

A

D

Q

V

A

A

A

C

R

R

D

R

I

I

A

A

F
x
W

G

G

K

K

L

F

M

M

N

N

A

S

G

G

Q

Q

T
|
T

C
|
C

I
x
V

A

A

P

P

D

D

Y

Y

V

I

L

L

I

C

E

D

R

P

S

S

K

I

L

Q

E

N

T

Q

F

I

A

V

A

E

A

K

F

L

I

K

A

K

T

S

A

L

E

K

T

E

F

F

Y

Y

P

G

R

E

Q

D

S

A

G

K

E

K

T

S

-

R

H

D

Y

Y

T

G

S

R

L

I

V

I

G

S

E

A

R

R

A

H

H

F

D

Q

R

R

L

V

M

M

R

G

G

L

I

I

G

-

E

-

C

-

R

-

A

-

R

E

G

G

V

Q

K

K

L

V

M

A

S

Y

A

G

G

G

I

T

A

G

L

-

P

D

A

A

K

A

G

T

V

R

H

Y

I

I

P

A

P

P

T

T

L

I

V

L

I

T

D

D

P

V

P

D

A

P

D

Q

C

S

L

P

L

V

M

M

E

Q

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

L

L

P

P

L

I

I

V

P

C

Y

V

D

R

D

S

F

L

D

E

A

E

A

A

L

I

K

Q

F

F

I

I

R

N

E

Q

R

R

P

E

R

K

P

P

L

L

A

A

L

L

Y

Y

L

M

F

F

T

S

C

S

D

N

K

D

A

K

I

V

E

I

E

K

K

K

A

M

L

I

R

A

N

E

T

T

I

S

S

S

G

G

N

G

V

V

T

A

V

A

N

N

G

D

T

V

L

I

L

V

H

H

I
|
I

A
x
T

Q

L

N

H

D

S

L

L

P

P

F
|
F

G

G

I

V

G

G

P

N

S

S

G

G

I

M

G

G

A

S

Y
|
Y

H

H

G

G

H

K

E

K

G

S

F

F

K

E

R

T

F

F

S

S

H

H

A

R

R

R

active site: N114 (= N110), K137 (= K133), E209 (= E205), C243 (= C239), E333 (= E334), Y412 (= Y413)
binding N-(4-{[4-(methylsulfonyl)-2-nitrophenyl]amino}phenyl)acetamide: E61 (≠ L57), Y65 (≠ P61), Y115 (= Y111), N118 (≠ L114), W233 (≠ F229), T242 (= T238), C243 (= C239), V244 (≠ I240), I394 (= I395), T395 (≠ A396), F401 (= F402)

3szbA Crystal structure of human aldh3a1 modified with the beta-elimination product of aldi-1; 1-phenyl- 2-propen-1-one (see paper)
35% identity, 93% coverage: 2:426/458 of query aligns to 7:425/447 of 3szbA

query
sites
3szbA

L

V

K

K

R

R

Q

A

R

R

E

A

A

A

F

F

D

S

E

S

E

G

M

R

H

T

P

R

S

P

L

L

E

Q

V

F

R

R

R

I

D

Q

R

Q

L

L

N

E

R

A

I

L

G

Q

R

R

L

L

L

I

K

Q

E

E

N

Q

Q

E

A

Q

A

E

L

L

C

V

E

G

A

A

V

L

S

A

R

A

D

D

F

L

G

-

H

H

R

K

S

N

H

E

H

W

E

N

T

A

I

Y

Q

Y

L

E

E

E

I

V

A

V

P

Y

L

V

M

L

G

E

A

E

L

I

R

E

H

Y

T

M

R

I

A

Q

R

K

L

L

R

P

R

E

W

W

M

A

K

A

P

D

E

E

R

P

R

V

S

E

R

K

S

T

L

P

E

Q

F

T

L

Q

Q

Q

F

D

S

E

N

L

W

Y

V

I

Q

H

Y

S

Q

E

P

P

L

L

G

G

V

V

I

V

G

L

I

V

M

I

V

G

P

T

W

W

N
|
N

Y
|
Y

P

P

L

F

L

N

L
|
L

A

T

L

I

G

Q

P

P

L

M

I

V

D

G

I

A

L

I

A

A

G

G

N

N

R

A

A

V

M

V

I

L

K
|
K

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active site: N114 (= N110), K137 (= K133), E209 (= E205), C243 (= C239), E333 (= E334), Y412 (= Y413)
binding 1-phenylpropan-1-one: Y115 (= Y111), L119 (= L115), C243 (= C239), I394 (= I395)

P43353 Aldehyde dehydrogenase family 3 member B1; Aldehyde dehydrogenase 7; EC 1.2.1.28; EC 1.2.1.5; EC 1.2.1.7 from Homo sapiens (Human) (see paper)
37% identity, 93% coverage: 2:426/458 of query aligns to 8:426/468 of P43353

query
sites
P43353

L

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