SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing SM_b20891 SM_b20891 dehydrogenase 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)

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)
37% identity, 98% coverage: 4:471/477 of query aligns to 11:476/482 of P25526

query
sites
P25526

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WN 156:157 (= WN 147:148) binding
KPAS 180:183 (≠ KPAE 171:174) binding
GS 233:234 (= GS 224:225) binding
L256 (≠ M247) binding
E386 (= E379) binding

3jz4A Crystal structure of e. Coli NADP dependent enzyme (see paper)
37% identity, 98% coverage: 4:471/477 of query aligns to 10:475/481 of 3jz4A

query
sites
3jz4A

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active site: N156 (= N148), K179 (= K171), E254 (= E246), C288 (= C280), E385 (= E379), E462 (= E458)
binding nadp nicotinamide-adenine-dinucleotide phosphate: I152 (= I144), P154 (= P146), W155 (= W147), N156 (= N148), K179 (= K171), A181 (= A173), S182 (≠ E174), S211 (≠ K203), A212 (≠ G204), G213 (≠ S205), G216 (= G208), F230 (= F222), T231 (= T223), G232 (= G224), S233 (= S225), I236 (≠ T228), E254 (= E246), L255 (≠ M247), C288 (= C280), K338 (≠ Q330), E385 (= E379), F387 (= F381)

4go2A Crystal structure of thE C-terminal domain of 10'formyltetrahydrofolate dehydrogenase in complex with thio-NADP (see paper)
36% identity, 98% coverage: 4:472/477 of query aligns to 18:493/498 of 4go2A

query
sites
4go2A

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M

V

G

V

E

E

R

E

I

V

K

E

G

K

L

M

V

K

V

I

D

G

D

N

A

P

L

L

K

E

P

R

G

D

T

T

H

N

I

H

G

G

P

P

V

Q

V

N

D

H

Q

E

S

A

Q

H

L

L

N

R

Q

K

D

L

T

V

D

E

Y

Y

I

C

A

Q

I

R

G

G

K

V

Q

K

E

E

G

G

A

A

K

T

L

L

A

V

F

C

G

G

E

N

V

Q

I

V

S

P

R

R

D

-

T

-

P

P

G

G

F

F

Y

F

L

F

Q

Q

P

P

A

T

L

V

F

F

T

T

E

D

A

V

T

E

N

D

E

H

M

M

R

Y

I

I

S

A

R

K

E

E

E
|
E

I

S

F
|
F

G

G

P

P

V

I

A

M

A

I

V

I

I

S

R

R

V

F

K

A

-

D

-

G

D

D

Y

V

D

D

E

A

A

V

L

L

A

S

V

R

A

A

N

N

D

A

T

T

P

E

F

F

G

G

L

L

S

A

S

S

G

G

I

V

A

F

T

T

T

R

S

D

L

I

K

N

H

K

A

A

T

L

H

Y

F

V

K

S

R

D

N

K

A

L

E

Q

A

A

G

G

M

T

V

V

M

F

V

I

N

N

L

T

P

Y

T

N

A

K

G

-

V

T

D

D

F

V

H

A

V

A

P

P

F

F

G

G

R

F

K

K

A

Q

S

S

S

G

Y

F

G

G

P

-

R

K

E
x
D

Q

L

G

G

K

E

Y

A

A

A

A

L

E

N

F

E

Y

Y

T

L

N

R

V

I

K

K

T

T

active site: N170 (= N148), K193 (= K171), E269 (= E246), C303 (= C280), E400 (= E379), D479 (≠ E458)
binding 7-thionicotinamide-adenine-dinucleotide phosphate: V166 (≠ I144), I167 (≠ T145), P168 (= P146), W169 (= W147), K193 (= K171), A195 (= A173), Q196 (≠ E174), S225 (≠ K203), G226 (= G204), S227 (= S205), G230 (= G208), Q231 (= Q209), F244 (= F222), T245 (= T223), G246 (= G224), S247 (= S225), V250 (≠ T228), H253 (≠ R231), I254 (≠ V232), E269 (= E246), L270 (≠ M247), G271 (= G248), C303 (= C280), E400 (= E379), F402 (= F381)

2o2rA Crystal structure of thE C-terminal domain of rat 10'formyltetrahydrofolate dehydrogenase in complex with NADPH (see paper)
36% identity, 98% coverage: 4:472/477 of query aligns to 18:493/498 of 2o2rA

query
sites
2o2rA

H

Y

Q

Q

N

L

L

F

I

I

A

G

G

G

E

E

W

F

V

V

G

D

G

A

D

E

G

G

V

S

A

K

N

T

I

Y

N

N

P

T

S

I

N

N

T

P

D

T

D

D

-

G

-

S

V

V

V

I

G

C

E

Q

Y

V

A

S

R

L

A

A

S

Q

A

V

E

S

D

D

A

V

K

D

A

K

A

A

I

V

A

A

K

K

A

E

A

A

F

F

P

E

-

N

-

G

A

L

W

W

S

G

R

K

S

I

G

N

I

A

L

R

E

D

R

R

H

G

A

R

I

L

L

L

K

Y

K

R

T

L

A

A

D

D

E

V

I

M

L

E

A

Q

R

H

K

Q

D

E

E

E

L

L

G

A

R

T

L

I

L

E

S

A

R

L

E

D

E

A

G

G

K

A

T

V

-

Y

-

T

-

L

-

A

L

L

A

K

E

T

G

H

I

V

G

G

E

M

T

S

V

I

R

-

A

-

G

-

Q

Q

I

T

F

F

E

R

F

Y

F

F

A

A

G

G

E

W

T

C

L

D

R

K

L

I

A

Q

G

G

E

A

V

T

V

I

P

P

-

I

-

N

S

Q

V

A

R

R

P

P

G

N

I

R

G

N

V

L

E

T

I

L

T

T

R

K

-

K

E

E

P

P

A

V

G

G

V

V

V

C

G

G

I

I

I
x
V

T
x
I

P
|
P

W
|
W

N
|
N

F

Y

P

P

I

L

A

M

I

M

P

L

A

S

W

W

K

K

L

T

A

A

P

A

A

C

L

L

C

A

Y

A

G

G

N

N

T

T

I

V

V

V

F

I

K
|
K

P

P

A
|
A

E
x
Q

L

V

V

T

P

P

G

L

C

T

S

A

W

L

A

K

I

F

V

A

D

E

I

L

L

T

H

L

R

K

A

A

G

G

L

I

P

P

K

K

G

G

V

V

L

V

N

N

L

I

V

L

M

P

G

G

K
x
S

G
|
G

S
|
S

V

L

V

V

G
|
G

Q
|
Q

A

R

M

L

L

S

D

D

S

H

P

P

D

D

V

V

Q

R

A

K

I

I

T

G

F
|
F

T
|
T

G
|
G

S
|
S

T

T

A

E

T
x
V

G

G

K

K

R
x
H

V
x
I

A

M

V

K

A

S

S

C

V

A

E

L

H

S

N

N

-

V

R

K

K

K

Y

V

Q

S

L

L

E
|
E

M

L

G

G

K

K

N

S

P

P

F

L

V

I

L

F

D

A

D

D

A

C

D

D

L

L

S

N

V

K

A

A

V

V

E

Q

A

M

A

G

V

M

N

S

S

S

A

V

F

F

S

N

T

K

G

G

Q

E

R

N

C
|
C

T

I

A

A

S

A

S

G

R

R

I

L

I

F

V

V

T

E

E

E

G

S

I

I

H

H

D

N

R

Q

F

F

V

V

A

Q

A

K

M

V

G

V

E

E

R

E

I

V

K

E

G

K

L

M

V

K

V

I

D

G

D

N

A

P

L

L

K

E

P

R

G

D

T

T

H

N

I

H

G

G

P

P

V

Q

V

N

D

H

Q

E

S

A

Q

H

L

L

N

R

Q

K

D

L

T

V

D

E

Y

Y

I

C

A

Q

I

R

G

G

K

V

Q

K

E

E

G

G

A

A

K

T

L

L

A

V

F

C

G

G

E

N

V

Q

I

V

S

P

R

R

D

-

T

-

P

P

G

G

F

F

Y

F

L

F

Q

Q

P

P

A

T

L

V

F

F

T

T

E

D

A

V

T

E

N

D

E

H

M

M

R

Y

I

I

S

A

R

K

E

E

E
|
E

I

S

F

F

G

G

P

P

V

I

A

M

A

I

V

I

I

S

R

R

V

F

K

A

-

D

-

G

D

D

Y

V

D

D

E

A

A

V

L

L

A

S

V

R

A

A

N

N

D

A

T

T

P

E

F

F

G

G

L

L

S

A

S

S

G

G

I

V

A

F

T

T

T

R

S

D

L

I

K

N

H

K

A

A

T

L

H

Y

F

V

K

S

R

D

N

K

A

L

E

Q

A

A

G

G

M

T

V

V

M

F

V

I

N

N

L

T

P

Y

T

N

A

K

G

-

V

T

D

D

F

V

H

A

V

A

P

P

F

F

G

G

R

F

K

K

A

Q

S

S

S

G

Y

F

G

G

P

-

R

K

E
x
D

Q

L

G

G

K

E

Y

A

A

A

A

L

E

N

F

E

Y

Y

T

L

N

R

V

I

K

K

T

T

active site: N170 (= N148), K193 (= K171), E269 (= E246), C303 (= C280), E400 (= E379), D479 (≠ E458)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: V166 (≠ I144), I167 (≠ T145), P168 (= P146), W169 (= W147), K193 (= K171), A195 (= A173), Q196 (≠ E174), S225 (≠ K203), G226 (= G204), S227 (= S205), G230 (= G208), Q231 (= Q209), F244 (= F222), T245 (= T223), G246 (= G224), S247 (= S225), V250 (≠ T228), H253 (≠ R231), I254 (≠ V232)

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)
35% identity, 98% coverage: 4:471/477 of query aligns to 8:480/497 of P17202

query
sites
P17202

H

R

Q

Q

N

L

L

F

I

I

A

D

G

G

E

E

W

W

-

R

-

E

-

P

V

I

G

K

D

N

G

R

V

I

A

P

N

V

I
|
I

N

N

P

P

S

S

N

-

T

T

D

E

V

I

G

G

E

D

Y

I

A

P

R

A

A

A

S

T

A

A

E

E

D

D

A

V

K

E

A

V

A

A

I

V

A

V

A

A

K

R

A

R

A

A

F

F

-

R

P

N

A

N

W

W

S

S

R

A

S

T

G

S

I

G

L

A

E

H

R

R

H

A

A

T

I

Y

L

L

K

R

K

A

T

I

A

A

D

A

E

K

I

I

L

T

A

E

R

K

K

K

D

D

E

H

L

F

G

V

R

K

L

L

L

E

S

T

R

I

E
x
D

E

S

G

G

K

K

T

P

L

F

A

D

E

E

G

A

I

V

G

L

E

D

T

I

V

D

R

D

A

V

G

A

Q

S

I

C

F

F

E

E

F

Y

F

F

A

A

G

G

E

Q

T

A

L

E

R

A

L

L

A

D

G

G

-

K

E

Q

V

K

V

A

P

P

S

V

V

T

R

L

P

P

-

M

-

E

G

R

I

F

G

K

V

S

E

H

I

V

T

L

R

R

E

Q

P

P

A

L

G

G

V

V

G

G

I

L

I

I

T
x
S

P
|
P

W
|
W

N

N

F
x
Y

P

P

I

L

A

L

I

M

P

A

A

T

W
|
W

K

K

L

I

A

A

P

P

A

A

L

L

C

A

Y

A

G

G

N

C

T

T

I

A

V

V

F

L

K
|
K

P
|
P

A
x
S

E
|
E

L
|
L

V

A

P

S

G

V

C

T

S

C

W

L

A

E

I

F

V

G

D

E

I

V

L

C

H

N

R

E

A

V

G

G

L

L

P

P

K

P

G

G

V

V

L

L

N

N

L

I

V

L

M

T

G

G

K

L

G

G

S

P

V

D

V

A

G

G

Q

A

A

P

M

L

L

V

D

S

S

H

P

P

D

D

V

V

Q

D

A

K

I

I

T

A

F

F

T

T

G

G

S
|
S

T
x
S

A
|
A

T
|
T

G

G

K

S

R

K

V

V

A

M

V

A

A

S

S

A

V

A

E

Q

H

L

N
x
V

R

K

K

P

Y

V

Q

T

L

L

E

E

M
x
L

G

G

K

K

N

S

P

P

F

I

V

V

L

F

D

E

D

D

A

V

D

D

L

I

S

D

V

K

A

V

V

V

E

E

A

W

A

T

V

I

N

F

S

G

A

C

F

F

F
x
W

S

T

T

N

G

G

Q

Q

R

I

C

C

T

S

A

A

S

T

S

S

R

R

I

L

V

V

T

H

E

E

G

S

I

I

H

A

D

A

R

E

F

F

V

V

A

D

A

K

M

L

G

V

E

K

R

W

I

T

K

K

G

N

L

I

V

K

V

I

D

S

D

D

A

P

L

F

K

E

P

E

G

G

T

C

H

R

I

L

G

G

P

P

V

V

V

I

D

S

Q

K

S

G

Q

Q

L

Y

N

D

Q

K

D

I

T

M

D

K

Y

F

I

I

A

S

I

T

G

A

K

K

Q

S

E

E

G

G

A

A

K

T

L

I

A

L

F

Y

G

G

E

S

V

R

I

P

S

E

R

H

D

L

T

K

P

K

G

G

F

Y

Y

Y

L

I

Q

E

P

P

A

T

L

I

F

V

T

T

E

D

A

I

T

S

N

T

E

S

M

M

R

Q

I

I

S

W

R

K

E

E

E
|
E

I

V

F

F

G

G

P

P

V

V

A

L

A

C

V

V

I

K

R

T

V

F

K

S

D

S

Y

E

D

D

E

E

A

A

L

I

A

A

V

L

A

A

N

N

D

D

T

T

P

E

F

Y

G

G

L

L

S

A

G

A

I

V

A

F

T

S

T

N

S

D

L

L

K

E

H

R

A

C

T

E

H

R

F

I

K

T

R

K

N

A

A

L

E

E

A

V

G

G

M
x
A

V

V

M

W

V

V

N

N

L

C

P

-

T

S

A

Q

G

P

V
x
C

D

F

F

V

H

Q

V

A

P

P

F
x
W

G

G

R

I

K
|
K

A

R

S

S

S

G

Y

F

G

G

P

-

R

R

E

E

Q

L

G

G

K

E

Y

W

A

G

A

I

E

Q

F

N

Y

Y

T

L

N

N

V

I

K

K

I28 (= I21) binding
D96 (≠ E88) binding
SPW 156:158 (≠ TPW 145:147) binding
Y160 (≠ F149) mutation to A: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-(trimethylamino)butanal.
W167 (= W156) mutation to A: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-aminobutanal.
KPSE 182:185 (≠ KPAE 171:174) binding
L186 (= L175) binding
SSAT 236:239 (≠ STAT 225:228) binding
V251 (≠ N240) binding in other chain
L258 (≠ M247) binding
W285 (≠ F274) mutation to A: Decreases binding affinity for betaine aldehyde.
E390 (= E379) binding
A441 (≠ M430) mutation to I: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-aminobutanal.
C450 (≠ V440) mutation to S: Loss of partial inactivation by betaine aldehyde in the absence of NAD(+).
W456 (≠ F446) binding ; mutation to A: Decreases binding affinity for betaine aldehyde.
K460 (= K450) binding

7rluA Structure of aldh1l1 (10-formyltetrahydrofolate dehydrogenase) in complex with NADP (see paper)
36% identity, 98% coverage: 4:472/477 of query aligns to 103:578/583 of 7rluA

query
sites
7rluA

H

Y

Q

Q

N

L

L

F

I

I

A

G

G

G

E

E

W

F

V

V

G

D

G

A

D

E

G

G

V

S

A

K

N

T

I

Y

N

N

P

T

S

I

N

N

T

P

D

T

D

D

-

G

-

S

V

V

V

I

G

C

E

Q

Y

V

A

S

R

L

A

A

S

Q

A

V

E

S

D

D

A

V

K

D

A

K

A

A

I

V

A

A

K

K

A

E

A

A

F

F

P

E

-

N

-

G

A

L

W

W

S

G

R

K

S

I

G

N

I

A

L

R

E

D

R

R

H

G

A

R

I

L

L

L

K

Y

K

R

T

L

A

A

D

D

E

V

I

M

L

E

A

Q

R

H

K

Q

D

E

E

E

L

L

G

A

R

T

L

I

L

E

S

A

R

L

E

D

E

A

G

G

K

A

T

V

-

Y

-

T

-

L

-

A

L

L

A
x
K

E
x
T

G

H

I

V

G

G

E
x
M

T

S

V

I

R

-

A

-

G

-

Q

Q

I

T

F

F

E

R

F

Y

F

F

A

A

G

G

E

W

T

C

L

D

R

K

L

I

A

Q

G

G

E

A

V

T

V

I

P

P

-

I

-

N

S

Q

V

A

R

R

P

P

G

N

I

R

G

N

V

L

E

T

I

L

T

T

R

K

-

K

E

E

P

P

A

V

G

G

V

V

V

C

G

G

I

I

I
x
V

T
x
I

P

P

W
|
W

N

N

F

Y

P

P

I

L

A
x
M

I

M

P

L

A

S

W
|
W

K

K

L

T

A

A

P

A

A

C

L

L

C

A

Y

A

G

G

N

N

T

T

I

V

V

V

F

I

K
|
K

P

P

A
|
A

E
x
Q

L

V

V

T

P

P

G

L

C

T

S

A

W

L

A

K

I

F

V

A

D

E

I

L

L

T

H

L

R

K

A

A

G

G

L

I

P

P

K

K

G

G

V

V

L

V

N

N

L

I

V

L

M

P

G

G

K
x
S

G
|
G

S

S

V

L

V

V

G
|
G

Q
|
Q

A

R

M

L

L

S

D

D

S

H

P

P

D

D

V

V

Q

R

A

K

I

I

T

G

F
|
F

T

T

G
|
G

S
|
S

T

T

A

E

T
x
V

G

G

K

K

R

H

V
x
I

A

M

V

K

A

S

S

C

V

A

E

L

H

S

N

N

-

V

R

K

K

K

Y

V

Q

S

L

L

E

E

M

L

G

G

K

K

N

S

P

P

F

L

V

I

L

F

D

A

D

D

A

C

D

D

L

L

S

N

V

K

A

A

V

V

E

Q

A

M

A

G

V

M

N

S

S

S

A

V

F

F

F
|
F

S

N

T

K

G

G

Q

E

R
x
N

C
|
C

T
x
I

A

A

S

A

S

G

R

R

I

L

I

F

V

V

T

E

E

E

G

S

I

I

H

H

D

N

R

Q

F

F

V

V

A

Q

A

K

M

V

G

V

E

E

R

E

I

V

K

E

G

K

L

M

V

K

V

I

D

G

D

N

A

P

L

L

K

E

P

R

G

D

T

T

H

N

I

H

G

G

P

P

V

Q

V

N

D

H

Q

E

S

A

Q

H

L

L

N

R

Q

K

D

L

T

V

D

E

Y

Y

I

C

A

Q

I

R

G

G

K

V

Q

K

E

E

G

G

A

A

K

T

L

L

A

V

F

C

G

G

E

N

V

Q

I

V

S

P

R

R

D

-

T

-

P

P

G

G

F

F

Y

F

L

F

Q

Q

P

P

A

T

L

V

F

F

T

T

E

D

A

V

T

E

N

D

E

H

M

M

R

Y

I

I

S

A

R

K

E

E

I

S

F

F

G

G

P

P

V

I

A

M

A

I

V

I

I

S

R

R

V

F

K

A

-

D

-

G

D

D

Y

V

D

D

E

A

A

V

L

L

A

S

V

R

A

A

N

N

D

A

T

T

P

E

F

F

G

G

L

L

S

A

S

S

G

G

I

V

A

F

T

T

T

R

S

D

L

I

K

N

H

K

A

A

T

L

H

Y

F

V

K

S

R

D

N

K

A

L

E

Q

A

A

G

G

M

T

V

V

M

F

V

I

N

N

L

T

P

Y

T
x
N

A
x
K

G

-

V
x
T

D

D

F

V

H

A

V

A

P

P

F

F

G

G

R

F

K

K

A

Q

S

S

S

G

Y

F

G

G

P

-

R

K

E

D

Q

L

G

G

K

E

Y

A

A

A

A

L

E

N

F

E

Y

Y

T

L

N

R

V

I

K

K

T

T

binding nadp nicotinamide-adenine-dinucleotide phosphate: V251 (≠ I144), I252 (≠ T145), W254 (= W147), K278 (= K171), A280 (= A173), Q281 (≠ E174), S310 (≠ K203), G311 (= G204), G315 (= G208), Q316 (= Q209), F329 (= F222), G331 (= G224), S332 (= S225), V335 (≠ T228), I339 (≠ V232)
binding 4'-phosphopantetheine: K201 (≠ A94), T202 (≠ E95), M206 (≠ E99), M259 (≠ A152), W263 (= W156), F382 (= F274), N387 (≠ R279), C388 (= C280), I389 (≠ T281), N545 (≠ T437), K546 (≠ A438), T547 (≠ V440)

7a6qB Crystal structure of human aldehyde dehydrogenase 1a3 in complex with selective nr6 inhibitor compound (see paper)
39% identity, 98% coverage: 7:472/477 of query aligns to 17:484/489 of 7a6qB

query
sites
7a6qB

L

F

I

I

A

N

G

N

E

E

W

W

-

H

-

E

-

S

V

K

G

S

G

G

D

K

G

K

V

F

A
|
A

N
x
T

I
x
C

N

N

P
|
P

S

S

N

-

T

T

D

R

D

E

V

Q

V

I

G

C

E

E

Y

V

A

E

R

E

A

G

S

D

A

K

E

P

D

D

A

V

K

D

A

K

A

A

I

V

A

E

A

A

K

Q

A

V

A

A

F

F

-

Q

-

R

-

G

P

S

A

P

W

W

S

R

R

R

S

L

G

D

I

A

L

L

E

S

R

R

H

G

A

R

I

L

L

L

K

H

K

Q

T

L

A

A

D

D

E

L

I

V

L

E

A

R

R

D

K

R

D

A

E

T

L

L

G

A

R

A

L

L

L

E

S

T

R

M

E
x
D

E

T

G

G

K

K

T

P

L

F

A

L

-

H

-

A

-

F

-
x
I

-

D

-

L

E

E

G
|
G

I

C

G

I

E

R

T
|
T

V

L

R

R

A

-

G

-

Q

-

I

-

F

-

E

-

F

Y

F

F

A

A

G

G

E

W

T

A

L

D

R

K

L

I

A

Q

G

G

E

K

V

T

V

I

P

P

S

T

V

-

R
x
D

P

D

G
x
N

I

V

G

V

V

C

E

F

I

T

T

R

R

H

E

E

P

P

A

I

G

G

V

V

V

C

G

G

I

A

I
|
I

T
|
T

P
|
P

W
|
W

N
|
N

F

F

P

P

I

L

A

L

I

M

P

L

A

V

W

W

K

K

L

L

A

A

P

P

A

A

L

L

C

C

Y

C

G

G

N

N

T

T

I

M

V

V

F

L

K
|
K

P
|
P

A
|
A

E
|
E

L
x
Q

V

T

P

P

G

L

C

T

S

A

W

L

A

Y

I

L

V

G

D

S

I

L

L

I

H

K

R

E

A

A

G

G

L

F

P

P

K

P

G

G

V

V

L

V

N

N

L

I

V

V

M

P

G

G

K
x
F

G
|
G

S

P

V

T

V

V

G
|
G

Q
x
A

A

A

M

I

L

S

D

S

S

H

P

P

D

Q

V

I

Q

N

A

K

I

I

T

A

F
|
F

T
|
T

G
|
G

S
|
S

T

T

A

E

T
x
V

G

G

K

K

R

L

V

V

A

K

V

E

A

A

S

A

V

S

E

R

H

S

N

N

-

L

R

K

K

R

Y

V

Q

T

L

L

E
|
E

M

L

G

G

K

K

N

N

P

P

F

C

V

I

V

V

L

C

D

A

D

D

A

A

D

D

L

L

S

D

V

L

A

A

V

V

E

E

A

C

A

A

V

H

N

Q

S

G

A

V

F

F

S

N

T

Q

G

G

Q

Q

R

C

C
|
C

T

T

A

A

S

A

S

S

R

R

I

V

I

F

V

V

T

E

E

E

G

Q

I

V

H

Y

D

S

R

E

F

F

V

V

A

R

M

S

G

V

E

E

R

Y

I

A

K

K

G

K

L

R

V

P

V

V

D

G

D

D

A

P

L

F

K

D

P

V

G

K

T

T

H

E

I

Q

G

G

P

P

V

Q

V
x
I

D
|
D

Q

Q

S
x
K

Q
|
Q

L

F

N

D

Q

K

D

I

T

L

D

E

Y

L

I

I

A

E

I

S

G

G

K

K

Q

K

E

E

G

G

A

A

K

K

L

L

A

E

F

C

G

G

E

S

V

A

I

M

S

-

R

-

D

E

T

D

P

K

G

G

F

L

Y

F

L

I

Q

K

P

P

A

T

L

V

F

F

T

S

E

E

A

V

T

T

N

D

E

N

M

M

R

R

I

I

S

A

R

K

E

E

I

I

F

F

G

G

P

P

V

V

A

Q

A

P

V

I

I

L

R

K

V

F

K

K

D

S

Y

I

D

E

E

E

A

V

L

I

A

K

V

R

A

A

N

N

D

S

T

T

P

D

F

Y

G

G

L

L

S

T

S

A

G

A

I

V

A

F

T

T

T

K

S

N

L

L

K

D

H

K

A

A

T

L

H

K

F

L

K

A

R

S

N

A

A

L

E

E

A

S

G

G

M

T

V

V

M

W

V

I

N

N

L

C

P

Y

T
x
N

A

A

G

-

V
x
L

D
x
Y

F
x
A

H

Q

V

A

P

P

F

F

G

G

R

F

K

K

A

M

S

S

S

G

Y

N

G

G

P

-

R

R

E
|
E

Q

L

G

G

K

E

Y

Y

A

A

A

L

E

A

F

E

Y

Y

T

T

N

E

V

V

K

K

T

T

active site: N163 (= N148), E262 (= E246), C296 (= C280), E470 (= E458)
binding nicotinamide-adenine-dinucleotide: I159 (= I144), T160 (= T145), P161 (= P146), W162 (= W147), K186 (= K171), P187 (= P172), A188 (= A173), E189 (= E174), G219 (= G204), G223 (= G208), A224 (≠ Q209), F237 (= F222), T238 (= T223), G239 (= G224), S240 (= S225), V243 (≠ T228), K342 (≠ S326), Q343 (= Q327)
binding (3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium: A32 (= A19), T33 (≠ N20), C34 (≠ I21), P36 (= P23), D103 (≠ E88), E189 (= E174), Q190 (≠ L175), F218 (≠ K203), I339 (≠ V323), D340 (= D324)
binding 3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile: I114 (vs. gap), G118 (= G96), T122 (= T100), D141 (≠ R126), N143 (≠ G128), N451 (≠ T437), L453 (≠ V440), Y454 (≠ D441), A455 (≠ F442)

7a6qA Crystal structure of human aldehyde dehydrogenase 1a3 in complex with selective nr6 inhibitor compound (see paper)
39% identity, 98% coverage: 7:472/477 of query aligns to 17:484/489 of 7a6qA

query
sites
7a6qA

L

F

I

I

A

N

G

N

E

E

W

W

-

H

-

E

-

S

V

K

G

S

G

G

D

K

G

K

V

F

A

A

N

T

I

C

N

N

P

P

S

S

N

-

T

T

D

R

D

E

V

Q

V

I

G

C

E

E

Y

V

A

E

R

E

A

G

S

D

A

K

E

P

D

D

A

V

K

D

A

K

A

A

I

V

A

E

A

A

K

Q

A

V

A

A

F

F

-

Q

-

R

-

G

P

S

A

P

W

W

S

R

R

R

S

L

G

D

I

A

L

L

E

S

R

R

H

G

A

R

I

L

L

L

K

H

K

Q

T

L

A

A

D

D

E

L

I

V

L

E

A

R

R

D

K

R

D

A

E

T

L

L

G

A

R

A

L

L

L

E

S

T

R

M

E

D

E

T

G

G

K

K

T

P

L

F

A

L

-

H

-

A

-

F

-

I

-

D

-

L

E

E

G
|
G

I

C

G

I

E

R

T

T

V

L

R

R

A

-

G

-

Q

-

I

-

F

-

E

-

F

Y

F

F

A

A

G

G

E

W

T

A

L

D

R

K

L

I

A

Q

G

G

E

K

V

T

V

I

P

P

S

T

V

-

R
x
D

P

D

G
x
N

I

V

G

V

V

C

E

F

I

T

T

R

R

H

E

E

P

P

A

I

G

G

V

V

V

C

G

G

I

A

I
|
I

T
|
T

P
|
P

W
|
W

N
|
N

F

F

P

P

I

L

A

L

I

M

P

L

A

V

W

W

K

K

L

L

A

A

P

P

A

A

L

L

C

C

Y

C

G

G

N

N

T

T

I

M

V

V

F

L

K
|
K

P
|
P

A
|
A

E
|
E

L

Q

V

T

P

P

G

L

C

T

S

A

W

L

A

Y

I

L

V

G

D

S

I

L

L

I

H

K

R

E

A

A

G

G

L

F

P

P

K

P

G

G

V

V

L

V

N

N

L

I

V

V

M

P

G

G

K

F

G
|
G

S

P

V

T

V

V

G
|
G

Q
x
A

A

A

M

I

L

S

D

S

S

H

P

P

D

Q

V

I

Q

N

A

K

I

I

T

A

F
|
F

T

T

G
|
G

S
|
S

T

T

A

E

T
x
V

G

G

K

K

R

L

V
|
V

A

K

V

E

A

A

S

A

V

S

E

R

H

S

N

N

-

L

R

K

K

R

Y

V

Q

T

L

L

E
|
E

M

L

G

G

K

K

N

N

P

P

F

C

V

I

V

V

L

C

D

A

D

D

A

A

D

D

L

L

S

D

V

L

A

A

V

V

E

E

A

C

A

A

V

H

N

Q

S

G

A

V

F

F

S

N

T

Q

G

G

Q

Q

R

C

C
|
C

T

T

A

A

S

A

S

S

R

R

I

V

I

F

V

V

T

E

E

E

G

Q

I

V

H

Y

D

S

R

E

F

F

V

V

A

R

M

S

G

V

E

E

R

Y

I

A

K

K

G

K

L

R

V

P

V

V

D

G

D

D

A

P

L

F

K

D

P

V

G

K

T

T

H

E

I

Q

G

G

P

P

V

Q

V

I

D

D

Q

Q

S
x
K

Q
|
Q

L

F

N

D

Q
x
K

D

I

T

L

D

E

Y

L

I

I

A

E

I

S

G

G

K

K

Q

K

E

E

G

G

A

A

K

K

L

L

A

E

F

C

G

G

E

S

V

A

I

M

S

-

R

-

D

E

T

D

P

K

G

G

F

L

Y

F

L

I

Q

K

P

P

A

T

L

V

F

F

T

S

E

E

A

V

T

T

N

D

E

N

M

M

R

R

I

I

S

A

R

K

E

E

I

I

F

F

G

G

P

P

V

V

A

Q

A

P

V

I

I

L

R

K

V

F

K

K

D

S

Y

I

D

E

E

E

A

V

L

I

A

K

V

R

A

A

N

N

D

S

T

T

P

D

F

Y

G

G

L

L

S

T

S

A

G

A

I

V

A

F

T

T

T

K

S

N

L

L

K

D

H

K

A

A

T

L

H

K

F

L

K

A

R

S

N

A

A

L

E

E

A

S

G

G

M

T

V

V

M

W

V

I

N

N

L

C

P

Y

T
x
N

A
|
A

G

-

V
x
L

D
x
Y

F

A

H

Q

V

A

P

P

F

F

G

G

R

F

K

K

A

M

S

S

S

G

Y

N

G

G

P

-

R

R

E
|
E

Q

L

G

G

K

E

Y

Y

A

A

A

L

E

A

F

E

Y

Y

T

T

N

E

V

V

K

K

T

T

active site: N163 (= N148), E262 (= E246), C296 (= C280), E470 (= E458)
binding nicotinamide-adenine-dinucleotide: I159 (= I144), T160 (= T145), P161 (= P146), W162 (= W147), K186 (= K171), P187 (= P172), A188 (= A173), E189 (= E174), G219 (= G204), G223 (= G208), A224 (≠ Q209), F237 (= F222), G239 (= G224), S240 (= S225), V243 (≠ T228), V247 (= V232), K342 (≠ S326), Q343 (= Q327), K346 (≠ Q330)
binding 3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile: G118 (= G96), D141 (≠ R126), N143 (≠ G128), N451 (≠ T437), A452 (= A438), L453 (≠ V440), Y454 (≠ D441)

5fhzA Human aldehyde dehydrogenase 1a3 complexed with NAD(+) and retinoic acid (see paper)
39% identity, 98% coverage: 7:472/477 of query aligns to 17:484/489 of 5fhzA

query
sites
5fhzA

L

F

I

I

A

N

G

N

E

E

W

W

-

H

-

E

-

S

V

K

G

S

G

G

D

K

G

K

V

F

A

A

N

T

I

C

N

N

P

P

S

S

N

-

T

T

D

R

D

E

V

Q

V

I

G

C

E

E

Y

V

A

E

R

E

A

G

S

D

A

K

E

P

D

D

A

V

K

D

A

K

A

A

I

V

A

E

A

A

K

Q

A

V

A

A

F

F

-

Q

-

R

-

G

P

S

A

P

W

W

S

R

R

R

S

L

G

D

I

A

L

L

E

S

R

R

H

G

A

R

I

L

L

L

K

H

K

Q

T

L

A

A

D

D

E

L

I

V

L

E

A

R

R

D

K

R

D

A

E

T

L

L

G

A

R

A

L

L

L

E

S

T

R

M

E

D

E

T

G

G

K

K

T

P

L

F

A

L

-

H

-

A

-

F

-
x
I

-

D

-

L

E

E

G
|
G

I

C

G

I

E
x
R

T

T

V

L

R

R

A

-

G

-

Q

-

I

-

F

-

E

-

F

Y

F

F

A

A

G

G

E

W

T

A

L

D

R

K

L

I

A

Q

G

G

E

K

V

T

V

I

P

P

S

T

V

-

R

D

P

D

G

N

I

V

G

V

V

C

E

F

I

T

T

R

R

H

E

E

P

P

A

I

G

G

V

V

V

C

G

G

I

A

I
|
I

T
|
T

P
|
P

W
|
W

N
|
N

F
|
F

P

P

I

L

A
x
L

I
x
M

P

L

A

V

W
|
W

K

K

L

L

A

A

P

P

A

A

L

L

C

C

Y

C

G

G

N

N

T

T

I

M

V

V

F

L

K
|
K

P
|
P

A
|
A

E
|
E

L

Q

V

T

P

P

G

L

C

T

S

A

W

L

A

Y

I

L

V

G

D

S

I

L

L

I

H

K

R

E

A

A

G

G

L

F

P

P

K

P

G

G

V

V

L

V

N

N

L

I

V

V

M

P

G

G

K

F

G
|
G

S
x
P

V

T

V

V

G
|
G

Q
x
A

A

A

M

I

L

S

D

S

S

H

P

P

D

Q

V

I

Q

N

A

K

I

I

T

A

F
|
F

T

T

G
|
G

S
|
S

T
|
T

A

E

T
x
V

G

G

K

K

R

L

V
|
V

A

K

V

E

A

A

S

A

V

S

E

R

H

S

N

N

-

L

R

K

K

R

Y

V

Q

T

L

L

E
|
E

M

L

G
|
G

G

G

K

K

N

N

P

P

F

C

V

I

V

V

L

C

D

A

D

D

A

A

D

D

L

L

S

D

V

L

A

A

V

V

E

E

A

C

A

A

V

H

N

Q

S

G

A

V

F

F

S

N

T

Q

G

G

Q

Q

R
x
C

C
|
C

T
|
T

A

A

S

A

S

S

R

R

I

V

I

F

V

V

T

E

E

E

G

Q

I

V

H

Y

D

S

R

E

F

F

V

V

A

R

M

S

G

V

E

E

R

Y

I

A

K

K

G

K

L

R

V

P

V

V

D

G

D

D

A

P

L

F

K

D

P

V

G

K

T

T

H

E

I

Q

G

G

P

P

V

Q

V

I

D

D

Q

Q

S

K

Q
|
Q

L

F

N

D

Q
x
K

D

I

T

L

D

E

Y

L

I

I

A

E

I

S

G

G

K

K

Q

K

E

E

G

G

A

A

K

K

L

L

A

E

F

C

G

G

E

S

V

A

I

M

S

-

R

-

D

E

T

D

P

K

G

G

F

L

Y

F

L

I

Q

K

P

P

A

T

L

V

F

F

T

S

E

E

A

V

T

T

N

D

E

N

M

M

R

R

I

I

S

A

R

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

A

Q

A

P

V

I

I

L

R

K

V

F

K

K

D

S

Y

I

D

E

E

E

A

V

L

I

A

K

V

R

A

A

N

N

D

S

T

T

P

D

F

Y

G

G

L

L

S

T

S

A

G

A

I

V

A

F

T

T

T

K

S

N

L

L

K

D

H

K

A

A

T

L

H

K

F

L

K

A

R

S

N

A

A

L

E

E

A

S

G

G

M

T

V

V

M

W

V

I

N

N

L

C

P

Y

T

N

A

A

G

-

V
x
L

D

Y

F
x
A

H

Q

V

A

P

P

F

F

G

G

R

F

K

K

A

M

S

S

S

G

Y

N

G

G

P

-

R

R

E
|
E

Q

L

G

G

K

E

Y

Y

A

A

A

L

E

A

F

E

Y

Y

T

T

N

E

V

V