SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_067907935.1 NCBI__GCF_001519075.1:WP_067907935.1 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)

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)
41% identity, 97% coverage: 8:467/474 of query aligns to 11:483/497 of P17202

query
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P17202

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I28 (≠ L23) binding K(+)
D96 (≠ E89) binding K(+)
SPW 156:158 (≠ VPW 143:145) binding NAD(+)
Y160 (≠ F147) mutation to A: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-(trimethylamino)butanal.
W167 (≠ Q154) mutation to A: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-aminobutanal.
KPSE 182:185 (≠ KPSP 169:172) binding NAD(+)
L186 (≠ F173) binding K(+)
SSAT 236:239 (≠ STAT 221:224) binding NAD(+)
V251 (≠ L236) binding in other chain
L258 (= L243) binding NAD(+)
W285 (≠ T270) mutation to A: Decreases binding affinity for betaine aldehyde.
E390 (= E374) binding NAD(+)
A441 (≠ T425) mutation to I: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-aminobutanal.
C450 (≠ L434) mutation to S: Loss of partial inactivation by betaine aldehyde in the absence of NAD(+).
W456 (≠ F440) binding NAD(+); mutation to A: Decreases binding affinity for betaine aldehyde.
K460 (= K444) binding K(+)

4v37A Crystal structure of betaine aldehyde dehydrogenase from spinach showing a thiohemiacetal with 3-aminopropionaldehyde
41% identity, 97% coverage: 8:467/474 of query aligns to 9:481/495 of 4v37A

query
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4v37A

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active site: N157 (= N146), K180 (= K169), E255 (= E242), A289 (≠ C276), E388 (= E374), E465 (= E451)
binding 3-aminopropan-1-ol: C448 (≠ L434), W454 (≠ F440)
binding nicotinamide-adenine-dinucleotide: I153 (= I142), S154 (≠ V143), P155 (= P144), W156 (= W145), N157 (= N146), M162 (= M151), K180 (= K169), S182 (= S171), E183 (≠ P172), G213 (vs. gap), G217 (≠ L203), A218 (≠ G204), T232 (= T219), G233 (= G220), S234 (= S221), T237 (= T224), E255 (= E242), L256 (= L243), A289 (≠ C276), E388 (= E374), F390 (= F376)

P25526 Succinate-semialdehyde dehydrogenase [NADP(+)] GabD; SSDH; Glutarate-semialdehyde dehydrogenase; EC 1.2.1.79; EC 1.2.1.- from Escherichia coli (strain K12) (see paper)
39% identity, 96% coverage: 8:462/474 of query aligns to 14:477/482 of P25526

query
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P25526

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I

V

V

L

F

P

D

D

D

A

A

D

D

V

L

A

D

K

K

V

A

A

V

E

E

Q

G

L

A

F

L

W

A

S

S

S

K

F

F

T

R

N

N

A

A

G

G

Q

Q

I

T

C

C

V

V

A

C

A

A

K

N

R

R

I

L

Y

Y

I

V

H

Q

E

D

D

G

I

V

Y

Y

D

D

E

R

L

F

S

A

A

E

A

K

I

L

A

Q

E

Q

Y

A

A

V

K

S

N

K

V

L

K

H

V

I

G

G

D

D

G

G

S

L

E

D

Q

N

G

G

T

V

G

T

V

I

G

G

P

P

I

L

Q

I

N

D

K

E

K

K

Q

A

F

V

D

A

R

K

V

V

C

E

E

E

L

H

I

I

E

A

D

D

A

A

K

L

T

E

N

K

G

G

Y

A

K

R

F

V

L

V

V

C

G

G

D

K

V

A

D

H

P

E

S

R

G

G

S

G

G

N

Y

F

V

Q

P

P

I

-

T

T

I

I

L

L

D

V

N

D

P

V

P

P

E

A

D

N

A

A

R

K

I

V

V

S

A

K

E

E

E
|
E

Q

T

F

F

G

G

P

P

V

L

M

A

P

P

L

L

M

F

K

R

F

F

S

K

S

D

D

E

D

A

E

D

V

V

I

I

A

A

R

Q

A

A

N

N

N

D

S

T

E

E

Y

F

G

G

L

L

A

A

G

A

A

Y

V

F

W

Y

T

A

K

R

D

D

T

L

E

S

R

R

G

V

V

F

K

R

I

V

A

G

E

E

Q

A

L

L

E

E

T

Y

G

G

T

I

V

V

W

G

I

I

N

N

E

T

F

G

L

I

H

I

L

S

S

N

P

E

F

V

A

A

P

P

F

F

G

G

H

I

K

K

Q

A

S

S

G

G

F

L

G

G

A

R

E

E

-

G

-

S

-

K

Y

Y

G

G

I

I

E

E

G

D

L

Y

K

L

E

E

F

I

T

K

Y

Y

WN 156:157 (= WN 145:146) binding NADP(+)
KPAS 180:183 (≠ KPSP 169:172) binding NADP(+)
GS 233:234 (= GS 220:221) binding NADP(+)
L256 (= L243) binding NADP(+)
E386 (= E374) binding NADP(+)

3jz4A Crystal structure of e. Coli NADP dependent enzyme (see paper)
39% identity, 96% coverage: 8:462/474 of query aligns to 13:476/481 of 3jz4A

query
sites
3jz4A

L

L

I

I

D

N

G

G

E

E

L

W

V

L

-

D

-

A

T

N

A

G

K

E

A

A

L

I

D

D

V

V

L

T

N

N

P

P

A

A

N

N

E

G

Q

D

V

K

I

L

G

G

Q

S

V

V

P

P

A

K

C

M

G

G

A

A

E

D

E

E

L

T

D

R

R

A

A

A

V

I

A

D

A

A

R

N

R

R

A

A

F

L

K

P

T

A

W

W

S

R

K

A

T

L

P

T

V

A

D

K

D

E

R

R

R

A

A

T

V

I

I

L

R

R

A

N

M

W

A

F

A

N

A

L

I

M

D

M

A

E

N

H

F

Q

D

D

E

D

L

L

F

A

R

R

L

L

L

M

T

T

A

L

E

E

Q

Q

G

G

K

K

P

P

H

L

Q

A

Q

E

A

A

Q

K

F

G

E

E

I

I

G

S

G

Y

C

A

S

A

A

S

M

F

M

I

N

E

-

W

-

F

-

A

A

E

Q

E

S

G

T

K

L

R

T

I

L

Y

E

G

E

D

T

T

I

I

-

P

N

G

E

H

D

Q

S

A

D

D

E

K

R

R

L

L

S

I

R

V

T

I

R

K

R

Q

V

-

P

P

V

I

G

G

V

V

V

T

G

A

I

I

V

T

P
|
P

W
|
W

N
|
N

F

F

P

P

V

A

L

A

M

M

A

I

V

T

Q

R

K

K

I

A

A

G

P

P

A

A

I

L

L

A

S

A

G

G

C

C

T

T

I

M

V

V

L

L

K
|
K

P

P

S
x
A

P
x
S

F

Q

T

T

P

P

L

F

T

S

T

A

L

L

R

A

F

L

A

A

E

E

L

L

-

A

I

I

K

R

D

A

I

G

V

V

P

P

A

A

G

G

V

V

V

F

N

N

I

V

T

T

G

G

E

S

-
x
A

D

G

A

A

L

V

G
|
G

P

N

M

E

I

L

T

T

A

S

H

N

P

P

D

L

I

V

D

R

K

K

I

L

T

S

F

F

T

T

G
|
G

S
|
S

T

T

A

E

T
x
I

G

G

K

R

K

Q

I

L

M

M

E

E

G

Q

A

C

S

A

K

K

D

D

L

I

K

K

R

K

I

V

T

S

L

L

E
|
E

L

L

G

G

N

N

D

A

A

P

S

F

I

I

V

V

L

F

P

D

D

D

A

A

D

D

V

L

A

D

K

K

V

A

A

V

E

E

Q

G

L

A

F

L

W

A

S

S

S

K

F

F

T

R

N

N

A

A

G

G

Q

Q

I

T

C
|
C

V

V

A

C

A

A

K

N

R

R

I

L

Y

Y

I

V

H

Q

E

D

D

G

I

V

Y

Y

D

D

E

R

L

F

S

A

A

E

A

K

I

L

A

Q

E

Q

Y

A

A

M

K

S

N

K

V

L

K

H

V

I

G

G

D

D

G

G

S

L

E

D

Q

N

G

G

T

V

G

T

V

I

G

G

P

P

I

L

Q

I

N

D

K

E

K

K

Q

A

F

V

D

A

R
x
K

V

V

C

E

E

E

L

H

I

I

E

A

D

D

A

A

K

L

T

E

N

K

G

G

Y

A

K

R

F

V

L

V

V

C

G

G

D

K

V

A

D

H

P

E

S

R

G

G

S

G

G

N

Y

F

V

Q

P

P

I

-

T

T

I

I

L

L

D

V

N

D

P

V

P

P

E

A

D

N

A

A

R

K

I

V

V

S

A

K

E

E

E
|
E

Q

T

F
|
F

G

G

P

P

V

L

M

A

P

P

L

L

M

F

K

R

F

F

S

K

S

D

D

E

D

A

E

D

V

V

I

I

A

A

R

Q

A

A

N

N

N

D

S

T

E

E

Y

F

G

G

L

L

A

A

G

A

A

Y

V

F

W

Y

T

A

K

R

D

D

T

L

E

S

R

R

G

V

V

F

K

R

I

V

A

G

E

E

Q

A

L

L

E

E

T

Y

G

G

T

I

V

V

W

G

I

I

N

N

E

T

F

G

L

I

H

I

L

S

S

N

P

E

F

V

A

A

P

P

F

F

G

G

H

I

K

K

Q

A

S

S

G

G

F

L

G

G

A

R

E
|
E

-

G

-

S

-

K

Y

Y

G

G

I

I

E

E

G

D

L

Y

K

L

E

E

F

I

T

K

Y

Y

active site: N156 (= N146), K179 (= K169), E254 (= E242), C288 (= C276), E385 (= E374), E462 (= E451)
binding nadp nicotinamide-adenine-dinucleotide phosphate: P154 (= P144), W155 (= W145), K179 (= K169), A181 (≠ S171), S182 (≠ P172), A212 (vs. gap), G216 (= G204), G232 (= G220), S233 (= S221), I236 (≠ T224), C288 (= C276), K338 (≠ R326), E385 (= E374), F387 (= F376)

4o6rA Crystal structure of a putative aldehyde dehydrogenase from burkholderia cenocepacia
38% identity, 99% coverage: 8:474/474 of query aligns to 7:483/489 of 4o6rA

query
sites
4o6rA

L

F

I

I

D

D

G

G

E

R

L

F

V

V

T

D

T

A

A

V

K

D

-

R

-

G

A

T

L

I

D

D

V

V

L

L

N

N

P

P

A

H

N

D

E

G

Q

S

V

V

I

I

G

T

Q

K

V

I

P

A

A

A

C

A

G

T

A

A

E

A

E

D

L

V

D

D

R

L

A

A

V

V

A

D

A

A

R

T

R

R

A

A

F

F

K

P

T

A

W

W

S

S

K

A

T

M

P

P

V

A

D

A

D

E

R

R

R

G

A

R

V

L

I

L

R

L

A

R

M

L

A

A

A

D

A

A

I

I

D

E

A

A

N

N

F

T

D

E

E

A

L

L

F

A

R

Q

L

L

L

E

T

S

A

L

E

D

Q

T

G

G

K

H

P

P

H

I

Q

R

Q

D

A

S

Q

R

F

A

-

L

-

D

-

V

-

P

E

R

I

T

G

A

C

C

S

F

A

R

M

Y

M

F

N

G

A

G

Q

M

S

A

T

D

L

K

T

L

L

Q

E

G

E

S

T

V

I

I

N

P

E

V

D

D

S

T

D

G

E

F

R

-

L

L

S

N

R

Y

T

V

R

Q

R

R

V

A

P

P

V

I

G

G

V

V

G

G

G

Q

I
|
I

V
|
V

P

P

W

W

N
|
N

F

F

P

P

V

L

L

M

M

F

A

T

V

S

Q

W

K

K

I

M

A

G

P

P

A

A

I

L

L

A

S

A

G

G

C

N

T

T

I

V

V

V

L

L

K
|
K

P

P

S

S

P

E

F

I

T

T

P

P

L

L

T

S

T

T

L

L

R

R

F

I

A

V

E

E

L

L

I

M

K

A

D

E

I

V

-

G

V

F

P

P

A

A

G

G

V

V

N

N

I

I

I

V

T

P

G

G

E

Y

-
x
G

D

H

A

T

L

A

G
|
G

P
x
Q

M

R

I

L

T

A

A

E

H

H

P

P

D

G

I

V

D

G

K

K

I

I

T

A

F
|
F

T

T

G
|
G

S
|
S

T

T

A

A

T
|
T

G

G

K

R

K
x
R

I

I

M

V

E

E

G

A

A

S

S

Q

K

G

D

N

L

L

K

K

R

R

I

V

T

Q

L

L

E
|
E

L

L

G

G

N

K

D

G

A

A

S

N

I

I

V

V

L

F

P

D

D

D

A

A

D

N

V

L

A

D

K

A

V

A

A

I

E

N

Q

G

L

A

F

A

W

W

S

A

S

I

F

F

T

H

N

N

A

Q

G

G

Q

Q

I

A

C
|
C

V

I

A

A

A

G

K

S

R

R

I

L

Y

V

I

L

H

H

E

E

D

R

I

I

Y

A

D

D

E

A

L

F

S

L

A

E

A

R

I

F

A

V

E

A

Y

L

A

A

K

S

N

S

V

I

K

R

V

I

G

G

D

N

G

P

S

L

E

D

Q

P

G

N

T

T

G

E

V

M

G

G

P

P

I

L

Q

T

N

S

K

K

K

Q

Q

H

F

L

D

D

R

R

V

V

C

L

E

S

L

Y

I

V

E

D

D

V

A

A

K

R

T

E

N

Q

G

G

Y

G

K

R

F

V

L

L

V

T

G

G

D

S

V

A

-

P

-

Q

D

D

P

P

S

A

-

L

G

A

S

N

G

G

Y

Y

V

V

P

R

I

P

T

T

I

I

L

V

D

E

N

A

P

K

P

H

E

A

D

T

A

D

R

R

I

V

V

A

A

Q

E

E

E
|
E

Q

V

F

F

G

G

P

P

V

F

M

V

P

T

L

V

M

L

K

R

F

F

S

G

S

S

D

D

E

E

V

A

I

L

A

A

R

I

A

A

N

N

N

A

S

T

E

E

Y

Y

G

G

L

L

A

G

G

S

A

G

V

L

W

W

T

T

K

N

D

D

T

L

E

S

R

R

G

A

V

H

K

R

I

M

A

A

E

A

Q

R

L

I

E

D

T

A

G

G

T

M

V

C

W

W

I

I

N

N

E

C

F

Y

L

K

H

R

L

V

S

N

P

P

F

G

A

S

P

P

F

F

G

G

H

V

K

G

Q

K

S

S

G

G

F

Y

G

G

A

R

E
|
E

Y

M

G

G

I

F

E

E

G

A

L

M

K

H

E

D

F

Y

T

T

Y

E

S

A

Q

R

V

S

I

V

T

W

V

V

K

N

K

V

D

D

A

G

L

N

V

V

active site: N150 (= N146), K173 (= K169), E248 (= E242), C282 (= C276), E383 (= E374), E460 (= E451)
binding adenosine monophosphate: I146 (= I142), V147 (= V143), K173 (= K169), G206 (vs. gap), G210 (= G204), Q211 (≠ P205), F224 (= F218), G226 (= G220), S227 (= S221), T230 (= T224), R233 (≠ K227)

5gtlA NADPH complex structure of aldehyde dehydrogenase from bacillus cereus
41% identity, 96% coverage: 8:461/474 of query aligns to 20:481/491 of 5gtlA

query
sites
5gtlA

L

F

I

I

D

N

G

G

E

E

L

F

V

V

T

S

T

A

-

I

-

G

A

G

K

K

A

T

L

F

D

E

V

T

L

Y

N

N

P

P

A

A

N

T

E

E

Q

D

V

V

I

L

G

A

Q

V

V

V

P

C

A

E

C

A

G

Q

A

E

E

E

E

D

L

I

D

D

R

A

A

A

V

V

A

K

A

A

R

R

R

S

A

A

F

F

K

E

T

S

-

G

-

P

W

W

S

A

K

E

T

M

P

T

V

T

D

A

D

E

R

R

R

A

A

H

V

L

I

I

R

Y

A

K

M

L

A

A

A

D

A

L

I

I

D

E

A

E

N

H

F

R

D

E

E

E

L

L

F

A

R

Q

L

L

L

E

T

A

A

L

E

D

Q

N

G

G

K

K

P

P

H

Y

Q

Q

Q

V

A

A

Q

-

F

L

E

D

I

D

G

D

G

I

C

S

S

A

A

T

M

V

M

E

N

N

A

Y

Q

R

-

Y

-

A

-

G

-

W

S

T

T

T

L

K

T

I

L

I

E

G

E

Q

T

T

I

I

N

-

E

P

D

I

S

S

D

K

E

D

R

Y

L

L

S

N

R

Y

T

T

R

R

R

H

V

E

P

P

V

V

G

G

V

V

G

G

G

Q

I
|
I

V

I

P
|
P

W

W

N
|
N

F

F

P

P

V

L

L

V

M

M

A

S

V

S

Q

W

K

K

I

M

A

G

P

A

A

A

I

L

L

A

S

T

G

G

C

C

T

T

I

I

V

V

L

L

K
|
K

P

P

S
x
A

P
x
E

F
x
Q

T

T

P

P

L

L

T

S

T

L

L

L

R

Y

F

A

A

A

E

K

L

L

I

F

K

K

D

E

I

A

-

G

V

F

P

P

A

N

G

G

V

V

N

N

I

F

I

V

T

P

G

G

E

-

D

-

A

-

L

F

G
|
G

P

P

-

E

-

A

-
x
G

-

A

M

A

I

I

T

V

A

N

H

H

P

H

D

D

I

I

D

D

K

K

I

V

T

A

F

F

T

T

G
|
G

S
|
S

T

T

A

V

T
|
T

G

G

K

K

K

Y

I

I

M

M

E

R

G

Q

A

S

S

A

K

E

D

M

L

I

K

K

R

H

I

V

T

T

L

L

E
|
E

L
|
L

G

G

N

K

D

S

A

P

S

N

I

I

V

I

L

L

P

E

D

D

A

A

D

D

V

L

A

E

K

E

V

A

A

I

E

N

Q

G

L

A

F

F

W

Q

S

G

S

I

F

M

T

Y

N

N

A

H

G

G

Q

Q

I

N

C
|
C

V

S

A

A

A

G

K

S

R

R

I

V

Y

F

I

V

H

H

E

R

D

K

I

H

Y

Y

D

E

E

T

L

V

S

V

A

D

A

A

I

L

A

V

E

K

Y

M

A

A

K

N

N

N

V

V

K

K

V

L

G

G

D

A

G

G

S

M

E

E

Q

K

G

E

T

T

G

E

V

M

G

G

P

P

I

L

Q

V

N

S

K

K

Q

Q

F

Q

D

E

R

R

V

V

C

L

E

N

L

Y

I

I

E

E

D

Q

A

G

K

K

T

K

N

E

G

G

Y

A

K

T

F

V

L

A

V

A

G

G

D

E

V

-

D

R

P

A

S

L

G

E

S

K

G

G

Y

Y

Y

F

V

V

P

K

I

P

T

T

I

V

L

F

D

T

N

D

P

V

P

T

E

D

D

D

A

M

R

T

I

I

V

V

A

K

E

E

E
|
E

Q

I

F
|
F

G

G

P

P

V

V

M

V

P

V

L

V

M

L

K

P

F

F

S

D

S

S

D

T

D

E

E

E

V

V

I

I

A

E

R

R

A

A

N

N

S

S

E

S

Y

Y

G

G

L

L

A

A

G

A

A

G

V

V

W

W

T

T

K

Q

D

N

T

I

E

K

R

T

G

G

V

H

K

Q

I

V

A

A

E

N

Q

K

L

L

E

K

T

A

G

G

T

T

V

V

W

W

I

I

N

N

E

D

F

Y

L

N

H

L

L

E

S

N

P

A

F

A

A

A

P

P

F

F

G

G

H

Y

K

K

Q

Q

S

S

G

G

F

I

G

G

A

R

E
|
E

Y

L

G

G

I

S

E

Y

G

A

L

L

K

D

E

N

F

Y

T

T

active site: N165 (= N146), K188 (= K169), E263 (= E242), C297 (= C276), E394 (= E374), E471 (= E451)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: I161 (= I142), P163 (= P144), K188 (= K169), A190 (≠ S171), E191 (≠ P172), Q192 (≠ F173), G221 (= G204), G225 (vs. gap), G241 (= G220), S242 (= S221), T245 (= T224), L264 (= L243), C297 (= C276), E394 (= E374), F396 (= F376)

5gtkA NAD+ complex structure of aldehyde dehydrogenase from bacillus cereus
41% identity, 96% coverage: 8:461/474 of query aligns to 20:481/491 of 5gtkA

query
sites
5gtkA

L

F

I

I

D

N

G

G

E

E

L

F

V

V

T

S

T

A

-

I

-

G

A

G

K

K

A

T

L

F

D

E

V

T

L

Y

N

N

P

P

A

A

N

T

E

E

Q

D

V

V

I

L

G

A

Q

V

V

V

P

C

A

E

C

A

G

Q

A

E

E

E

E

D

L

I

D

D

R

A

A

A

V

V

A

K

A

A

R

R

R

S

A

A

F

F

K

E

T

S

-

G

-

P

W

W

S

A

K

E

T

M

P

T

V

T

D

A

D

E

R

R

R

A

A

H

V

L

I

I

R

Y

A

K

M

L

A

A

A

D

A

L

I

I

D

E

A

E

N

H

F

R

D

E

E

E

L

L

F

A

R

Q

L

L

L

E

T

A

A

L

E

D

Q

N

G

G

K

K

P

P

H

Y

Q

Q

Q

V

A

A

Q

-

F

L

E

D

I

D

G

D

G

I

C

S

S

A

A

T

M

V

M

E

N

N

A

Y

Q

R

-

Y

-

A

-

G

-

W

S

T

T

T

L

K

T

I

L

I

E

G

E

Q

T

T

I

I

N

-

E

P

D

I

S

S

D

K

E

D

R

Y

L

L

S

N

R

Y

T

T

R

R

R

H

V

E

P

P

V

V

G

G

V

V

G

G

G

Q

I
|
I

V
x
I

P
|
P

W
|
W

N
|
N

F

F

P

P

V

L

L

V

M

M

A

S

V

S

Q

W

K

K

I

M

A

G

P

A

A

A

I

L

L

A

S

T

G

G

C

C

T

T

I

I

V

V

L

L

K
|
K

P

P

S

A

P
x
E

F

Q

T

T

P

P

L

L

T

S

T

L

L

L

R

Y

F

A

A

A

E

K

L

L

I

F

K

K

D

E

I

A

-

G

V

F

P

P

A

N

G

G

V

V

N

N

I

F

I

V

T

P

G

G

E

-

D

-

A

-

L

F

G
|
G

P

P

-

E

-

A

-
x
G

-
x
A

M

A

I

I

T

V

A

N

H

H

P

H

D

D

I

I

D

D

K

K

I

V

T

A

F
|
F

T

T

G
|
G

S
|
S

T

T

A

V

T
|
T

G

G

K

K

K
x
Y

I

I

M

M

E

R

G

Q

A

S

S

A

K

E

D

M

L

I

K

K

R

H

I

V

T

T

L

L

E
|
E

L
|
L

G

G

N

K

D

S

A

P

S

N

I

I

V

I

L

L

P

E

D

D

A

A

D

D

V

L

A

E

K

E

V

A

A

I

E

N

Q

G

L

A

F

F

W

Q

S

G

S

I

F

M

T

Y

N

N

A

H

G

G

Q

Q

I

N

C
|
C

V

S

A

A

A

G

K

S

R

R

I

V

Y

F

I

V

H

H

E

R

D

K

I

H

Y

Y

D

E

E

T

L

V

S

V

A

D

A

A

I

L

A

V

E

K

Y

M

A

A

K

N

N

N

V

V

K

K

V

L

G

G

D

A

G

G

S

M

E

E

Q

K

G

E

T

T

G

E

V

M

G

G

P

P

I

L

Q

V

N

S

K

K

Q
|
Q

F

Q

D

E

R
|
R

V

V

C

L

E

N

L

Y

I

I

E

E

D

Q

A

G

K

K

T

K

N

E

G

G

Y

A

K

T

F

V

L

A

V

A

G

G

D

E

V

-

D

R

P

A

S

L

G

E

S

K

G

G

Y

Y

Y

F

V

V

P

K

I

P

T

T

I

V

L

F

D

T

N

D

P

V

P

T

E

D

D

D

A

M

R

T

I

I

V

V

A

K

E

E

E
|
E

Q

I

F
|
F

G

G

P

P

V

V

M

V

P

V

L

V

M

L

K

P

F

F

S

D

S

S

D

T

D

E

E

E

V

V

I

I

A

E

R

R

A

A

N

N

S

S

E

S

Y

Y

G

G

L

L

A

A

G

A

A

G

V

V

W

W

T

T

K

Q

D

N

T

I

E

K

R

T

G

G

V

H

K

Q

I

V

A

A

E

N

Q

K

L

L

E

K

T

A

G

G

T

T

V

V

W

W

I

I

N

N

E

D

F

Y

L

N

H

L

L

E

S

N

P

A

F

A

A

A

P

P

F

F

G

G

H

Y

K

K

Q

Q

S

S

G

G

F

I

G

G

A

R

E
|
E

Y

L

G

G

I

S

E

Y

G

A

L

L

K

D

E

N

F

Y

T

T

active site: N165 (= N146), K188 (= K169), E263 (= E242), C297 (= C276), E394 (= E374), E471 (= E451)
binding nicotinamide-adenine-dinucleotide: I161 (= I142), I162 (≠ V143), P163 (= P144), W164 (= W145), K188 (= K169), E191 (≠ P172), G221 (= G204), G225 (vs. gap), A226 (vs. gap), F239 (= F218), G241 (= G220), S242 (= S221), T245 (= T224), Y248 (≠ K227), L264 (= L243), C297 (= C276), Q344 (= Q323), R347 (= R326), E394 (= E374), F396 (= F376)

6tgwA Crystal structure of human aldehyde dehydrogenase 1a3 in complex with a selective inhibitor (see paper)
41% identity, 96% coverage: 16:469/474 of query aligns to 19:477/478 of 6tgwA

query
sites
6tgwA

T

S

A

G

K

K

A

K

L

F

D

A

V

T

L

C

N

N

P

P

A

S

N

T

E

R

Q

E

V

Q

I

I

G

C

Q

E

V

V

P

E

A

E

C

G

G

D

A

K

E

P

E

D

L

V

D

D

R

K

A

A

V

V

A

E

A

A

R

Q

R

V

A

A

F

F

K

Q

T

R

-

G

-

S

-

P

W

W

S

R

K

R

T

L

P

D

V

A

D

L

D

S

R

R

R

G

A

R

V

L

I

L

R

H

A

Q

M

L

A

A

A

D

A

L

I

V

D

E

A

R

N

D

F

R

D

A

E

T

L

L

F

A

R

A

L

L

L

E

T

T

A

M

E

D

Q

T

G

G

K

K

P

P

H

F

Q

L

Q

H

A

A

Q

F

F

F

-
x
I

E

D

I

L

G

E

G
|
G

C

C

S

I

A

R

M

T

M

L

N

R

A

Y

Q

F

S

A

T

G

L

W

T

A

L

D

E

K

-

I

-

Q

-

G

E

K

T

T

I

I

N

P

E

T

D

D

S

-

D

D

E

N

R

V

L

V

S

C

R

F

T

T

R

R

R

H

V

E

P

P

V

I

G

G

V

V

V

C

G

G

G

A

I
|
I

V
x
T

P
|
P

W
|
W

N
|
N

F
|
F

P

P

V

L

L

L

M

M

A

L

V

V

Q

W

K

K

I

L

A

A

P

P

A

A

I

L

L

C

S

C

G

G

C

N

T

T

I

M

V

V

L

L

K
|
K

P

P

S

A

P

E

F

Q

T

T

P

P

L

L

T

T

T

A

L

L

R

Y

F

L

A

G

E

S

L

L

I

I

K

K

D

E

I

A

-

G

V

F

P

P

A

P

G

G

V

V

N

N

I

I

I

V

T

P

G

G

-

F

E
x
G

D

P

A

T

L

V

G
|
G

P

A

M

A

I

I

T

S

A

S

H

H

P

P

D

Q

I

I

D

N

K

K

I

I

T

A

F
|
F

T

T

G
|
G

S
|
S

T

T

A

E

T
x
V

G

G

K

K

K

L

I

V

M

K

E

E

G

A

A

A

S

S

K

R

-

S

D

N

L

L

K

K

R

R

I

V

T

T

L

L

E
|
E

L

L

G

G

N

K

D

N

A

P

S

C

I

I

V

V

L

C

P

A

D

D

A

A

D

D

V

L

A

D

K

L

V

A

A

V

E

E

Q

C

L

A

F

H

W
x
Q

S

G

S

V

F

F

T
x
F

N

N

A

Q

G

G

Q

Q

I

C

C
|
C

V

T

A

A

K

S

R

R

I

V

Y

F

I

V

H

E

E

E

D

Q

I

V

Y

Y

D

S

E

E

L

F

S

V

A

R

I

S

A

V

E

E

Y

Y

A

A

K

K

N

K

V

R

K

P

V

V

G

G

D

D

G

P

S

F

E

D

Q

V

G

K

T

T

G

E

V

Q

G

G

P

P

I

Q

Q

I

N

D

K

Q

K

K

Q

Q

F

F

D

D

R

K

V

I

C

L

E

E

L

L

I

I

E

E

D

S

A

G

K

K

T

K

N

E

G

G

Y

A

K

K

F

L

L

E

V

C

G

G

D

-

V

-

D

-

P

-

S

S

G

A

S

M

G

G

Y

L

Y

F

V

I

P

K

I

P

T

T

I

V

L

F

D

S

N

E

P

V

P

T

E

D

D

N

A

M

R

R

I

I

V

A

A

K

E

E

Q

I

F

F

G

G

P

P

V

V

M

Q

P

P

L

I

M

L

K

K

F

F

S

K

S

S

D

I

D

E

E

E

V

V

I

I

A

K

R

R

A

A

N

N

N

S

S

T

E

D

Y

Y

G

G

L

L

A

T

G

A

A

A

V

V

W

F

T

T

K

K

D

N

T

L

E

D

R

K

G

A

V

L

K

K

I

L

A

A

E

S

Q

A

L

L

E

E

T

S

G

G

T

T

V

V

W

W

I

I

N

N

E

C

F

Y

L

N

H

A

L
|
L

S

Y

P
x
A

F

Q

A

A

P

P

F

F

G

G

H

F

K

K

Q

M

S

S

G

G

F

N

G

G

A

R

E
|
E

Y

L

G

G

I

E

E

Y

G

A

L

L

K

A

E

E

F

Y

T

T

Y

E

S

V

Q

K

V

T

I

V

T

T

V

I

K

K

active site: N155 (= N146), E254 (= E242), C288 (= C276), E459 (= E451)
binding methyl 5-(1,3-benzodioxol-5-yl)-2-phenyl-pyrazolo[1,5-a]pyrimidine-7-carboxylate: I106 (vs. gap), G110 (= G103), F156 (= F147), Q278 (≠ W266), F282 (≠ T270), L442 (= L434), A444 (≠ P436)
binding nicotinamide-adenine-dinucleotide: I151 (= I142), T152 (≠ V143), P153 (= P144), W154 (= W145), K178 (= K169), G211 (≠ E200), G215 (= G204), F229 (= F218), G231 (= G220), S232 (= S221), V235 (≠ T224)

7a6qB Crystal structure of human aldehyde dehydrogenase 1a3 in complex with selective nr6 inhibitor compound (see paper)
41% identity, 96% coverage: 16:469/474 of query aligns to 27:488/489 of 7a6qB

query
sites
7a6qB

T

S

A

G

K

K

A

K

L

F

D
x
A

V
x
T

L
x
C

N

N

P
|
P

A

S

N

T

E

R

Q

E

V

Q

I

I

G

C

Q

E

V

V

P

E

A

E

C

G

G

D

A

K

E

P

E

D

L

V

D

D

R

K

A

A

V

V

A

E

A

A

R

Q

R

V

A

A

F

F

K

Q

T

R

-

G

-

S

-

P

W

W

S

R

K

R

T

L

P

D

V

A

D

L

D

S

R

R

R

G

A

R

V

L

I

L

R

H

A

Q

M

L

A

A

A

D

A

L

I

V

D

E

A

R

N

D

F

R

D

A

E

T

L

L

F

A

R

A

L

L

L

E

T

T

A

M

E
x
D

Q

T

G

G

K

K

P

P

H

F

Q

L

Q

H

A

A

Q

F

F

F

-

I

E

D

I

L

G

E

G
|
G

C

C

S

I

A

R

M

T

M

L

N

R

A

Y

Q

F

S

A

T

G

L

W

T

A

L

D

E

K

-

I

-

Q

-

G

E

K

T

T

I

I

N

P

E

T

D
|
D

S

-

D

D

E
x
N

R

V

L

V

S

C

R

F

T

T

R

R

R

H

V

E

P

P

V

I

G

G

V

V

V

C

G

G

G

A

I
|
I

V

T

P

P

W
|
W

N
|
N

F

F

P

P

V

L

L

L

M

M

A

L

V

V

Q

W

K

K

I

L

A

A

P

P

A

A

I

L

L

C

S

C

G

G

C

N

T

T

I

M

V

V

L

L

K
|
K

P

P

S

A

P
x
E

F
x
Q

T

T

P

P

L

L

T

T

T

A

L

L

R

Y

F

L

A

G

E

S

L

L

I

I

K

K

D

E

I

A

-

G

V

F

P

P

A

P

G

G

V

V

N

N

I

I

I

V

T

P

G

G

-
x
F

E
x
G

D

P

A

T

L

V

G
|
G

P

A

M

A

I

I

T

S

A

S

H

H

P

P

D

Q

I

I

D

N

K

K

I

I

T

A

F

F

T

T

G

G

S
|
S

T

T

A

E

T
x
V

G

G

K

K

K

L

I

V

M

K

E

E

G

A

A

A

S

S

K

R

-

S

D

N

L

L

K

K

R

R

I

V

T

T

L

L

E
|
E

L

L

G

G

N

K

D

N

A

P

S

C

I

I

V

V

L

C

P

A

D

D

A

A

D

D

V

L

A

D

K

L

V

A

A

V

E

E

Q

C

L

A

F

H

W

Q

S

G

S

V

F

F

T

F

N

N

A

Q

G

G

Q

Q

I

C

C
|
C

V

T

A

A

K

S

R

R

I

V

Y

F

I

V

H

E

E

E

D

Q

I

V

Y

Y

D

S

E

E

L

F

S

V

A

R

I

S

A

V

E

E

Y

Y

A

A

K

K

N

K

V

R

K

P

V

V

G

G

D

D

G

P

S

F

E

D

Q

V

G

K

T

T

G

E

V

Q

G

G

P

P

I

Q

Q
x
I

N
x
D

K

Q

K
|
K

Q

Q

F

F

D

D

R

K

V

I

C

L

E

E

L

L

I

I

E

E

D

S

A

G

K

K

T

K

N

E

G

G

Y

A

K

K

F

L

L

E

V

C

G

G

D

S

V

A

D

-

P

M

S

E

G

D

S

K

G

G

Y

L

Y

F

V

I

P

K

I

P

T

T

I

V

L

F

D

S

N

E

P

V

P

T

E

D

D

N

A

M

R

R

I

I

V

A

A

K

E

E

Q

I

F

F

G

G

P

P

V

V

M

Q

P

P

L

I

M

L

K

K

F

F

S

K

S

S

D

I

D

E

E

E

V

V

I

I

A

K

R

R

A

A

N

N

N

S

S

T

E

D

Y

Y

G

G

L

L

A

T

G

A

A

A

V

V

W

F

T

T

K

K

D

N

T

L

E

D

R

K

G

A

V

L

K

K

I

L

A

A

E

S

Q

A

L

L

E

E

T

S

G

G

T

T

V

V

W

W

I

I

N

N

E

C

F

Y

L
x
N

H

A

L
|
L

S

Y

P
x
A

F

Q

A

A

P

P

F

F

G

G

H

F

K

K

Q

M

S

S

G

G

F

N

G

G

A

R

E
|
E

Y

L

G

G

I

E

E

Y

G

A

L

L

K

A

E

E

F

Y

T

T

Y

E

S

V

Q

K

V

T

I

V

T

T

V

I

K

K

active site: N163 (= N146), E262 (= E242), C296 (= C276), E470 (= E451)
binding nicotinamide-adenine-dinucleotide: I159 (= I142), W162 (= W145), K186 (= K169), E189 (≠ P172), G219 (≠ E200), G223 (= G204), S240 (= S221), V243 (≠ T224), K342 (= K322)
binding (3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium: A32 (≠ D21), T33 (≠ V22), C34 (≠ L23), P36 (= P25), D103 (≠ E89), E189 (≠ P172), Q190 (≠ F173), F218 (vs. gap), I339 (≠ Q319), D340 (≠ N320)
binding 3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile: G118 (= G103), D141 (= D123), N143 (≠ E126), N451 (≠ L432), L453 (= L434), A455 (≠ P436)

7a6qA Crystal structure of human aldehyde dehydrogenase 1a3 in complex with selective nr6 inhibitor compound (see paper)
41% identity, 96% coverage: 16:469/474 of query aligns to 27:488/489 of 7a6qA

query
sites
7a6qA

T

S

A

G

K

K

A

K

L

F

D

A

V

T

L

C

N

N

P

P

A

S

N

T

E

R

Q

E

V

Q

I

I

G

C

Q

E

V

V

P

E

A

E

C

G

G

D

A

K

E

P

E

D

L

V

D

D

R

K

A

A

V

V

A

E

A

A

R

Q

R

V

A

A

F

F

K

Q

T

R

-

G

-

S

-

P

W

W

S

R

K

R

T

L

P

D

V

A

D

L

D

S

R

R

R

G

A

R

V

L

I

L

R

H

A

Q

M

L

A

A

A

D

A

L

I

V

D

E

A

R

N

D

F

R

D

A

E

T

L

L

F

A

R

A

L

L

L

E

T

T

A

M

E

D

Q

T

G

G

K

K

P

P

H

F

Q

L

Q

H

A

A

Q

F

F

F

-

I

E

D

I

L

G

E

G
|
G

C

C

S

I

A

R

M

T

M

L

N

R

A

Y

Q

F

S

A

T

G

L

W

T

A

L

D

E

K

-

I

-

Q

-

G

E

K

T

T

I

I

N

P

E

T

D
|
D

S

-

D

D

E
x
N

R

V

L

V

S

C

R

F

T

T

R

R

R

H

V

E

P

P

V

I

G

G

V

V

V

C

G

G

G

A

I
|
I

V
x
T

P

P

W
|
W

N
|
N

F

F

P

P

V

L

L

L

M

M

A

L

V

V

Q

W

K

K

I

L

A

A

P

P

A

A

I

L

L

C

S

C

G

G

C

N

T

T

I

M

V

V

L

L

K
|
K

P

P

S
x
A

P
x
E

F

Q

T

T

P

P

L

L