SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_017223668.1 NCBI__GCF_000276805.1:WP_017223668.1 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)

C0P9J6 Aminoaldehyde dehydrogenase 1a; ZmAMADH1a; 4-trimethylammoniobutyraldehyde dehydrogenase AMADH1a; Aminobutyraldehyde dehydrogenase AMADH1a; Betaine aldehyde dehydrogenase AMADH1a; Gamma-guanidinobutyraldehyde dehydrogenase AMADH1a; EC 1.2.1.-; EC 1.2.1.47; EC 1.2.1.19; EC 1.2.1.8; EC 1.2.1.54 from Zea mays (Maize) (see paper)
34% identity, 91% coverage: 40:443/443 of query aligns to 68:489/505 of C0P9J6

query
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C0P9J6

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D101 (≠ E73) binding Na(+)
TPW 161:163 (≠ APW 126:128) binding NAD(+)
KPSE 187:190 (= KPSE 152:155) binding NAD(+)
L191 (≠ E156) binding Na(+)
SFET 241:244 (≠ SMAT 203:206) binding NAD(+)
E262 (= E224) binding NAD(+)
E395 (= E353) binding NAD(+)
W461 (= W415) binding NAD(+)

4i8pA Crystal structure of aminoaldehyde dehydrogenase 1a from zea mays (zmamadh1a) (see paper)
34% identity, 91% coverage: 40:443/443 of query aligns to 63:484/500 of 4i8pA

query
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4i8pA

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active site: N159 (= N129), K182 (= K152), E257 (= E224), C291 (= C258), E390 (= E353), E467 (≠ H426)
binding nicotinamide-adenine-dinucleotide: I155 (= I125), T156 (≠ A126), P157 (= P127), W158 (= W128), N159 (= N129), M164 (= M134), K182 (= K152), S184 (= S154), E185 (= E155), G215 (= G184), G219 (= G187), A220 (≠ K188), T234 (= T201), G235 (= G202), S236 (= S203), T239 (= T206), E257 (= E224), L258 (= L225), C291 (= C258), E390 (= E353), F392 (= F355), W456 (= W415)

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)
33% identity, 98% coverage: 9:443/443 of query aligns to 30:484/497 of P17202

query
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P17202

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E

T

V

F

F

G

G

P

P

V

V

V

L

A

C

I

V

S

K

H

T

F

F

K

S

H

S

I

E

D

D

E

E

A

A

I

I

L

A

R

L

A

A

N

N

D

D

S

T

P

E

Y

Y

G

G

L

L

G

A

A

A

V

A

V

V

F

F

G

S

G

N

-

D

-

L

Q

E

G

R

A

C

A

E

A

R

V

I

A

T

E

K

Q

A

L

L

E

E

A

V

G

G

M
x
A

V

V

G

W

I

V

N

N

-

C

-

S

Q

Q

G

P

V
x
C

G

F

G

V

G

Q

G

A

P

P

W
|
W

V

G

G

G

A

I

K
|
K

Q

R

S

S

G

G

F

F

G

G

F

R

H

E

G

L

T

G

A

E

A

W

G

G

H

I

R

Q

Q

N

F

Y

A

L

Q

N

V

I

R

K

V

Q

V

V

S

T

K

Q

D96 (≠ E73) binding K(+)
SPW 156:158 (≠ APW 126:128) binding NAD(+)
Y160 (= Y130) mutation to A: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-(trimethylamino)butanal.
W167 (≠ N137) mutation to A: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-aminobutanal.
KPSE 182:185 (= KPSE 152:155) binding NAD(+)
L186 (≠ E156) binding K(+)
SSAT 236:239 (≠ SMAT 203:206) binding NAD(+)
V251 (≠ L218) binding in other chain
L258 (= L225) binding NAD(+)
W285 (≠ E252) mutation to A: Decreases binding affinity for betaine aldehyde.
E390 (= E353) binding NAD(+)
A441 (≠ M402) mutation to I: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-aminobutanal.
C450 (≠ V409) mutation to S: Loss of partial inactivation by betaine aldehyde in the absence of NAD(+).
W456 (= W415) binding NAD(+); mutation to A: Decreases binding affinity for betaine aldehyde.
K460 (= K419) binding K(+)

Sites not aligning to the query:

28 binding K(+)

8of1A Structure of aldh5f1 from moss physcomitrium patens in complex with NAD+ in the contracted conformation
33% identity, 99% coverage: 3:442/443 of query aligns to 44:496/505 of 8of1A

query
sites
8of1A

T

T

L

L

T

P

S

V

Y

N

E

N

P

P

I

A

S

T

R

G

A

E

A

I

I

L

G

T

T

S

V

V

N

P

I

F

T

M

T

G

A

K

E

R

Q

E

L

A

P

E

T

K

L

A

V

I

N

A

A

A

Q

S

Q

Q

A

A

Q

F

Q

T

Y

S

W

W

A

S

K

K

L

R

S

T

L

A

G

N

M

D

R

R

Q

S

Q

K

Q

I

L

L

N

R

H

Q

A

W

F

F

Q

N

Q

L

L

L

T

I

P

K

V

N

Q

K

D

D

Q

D

L

L

A

G

K

K

L

L

I

I

G

V

Q

L

E

E

M

Q

G

G

K

K

D

P

Y

L

R

A

R

E

A

A

T

V

Y

G

E

E

V

I

G

V

G

Y

T

G

V

A

Q

A

S

F

A

V

S

E

Y

Y

F

Y

T

A

D

E

E

E

I

A

S

K

Q

R

A

V

-

Y

-

G

-

D

L

I

A

I

P

P

E

S

R

P

L

F

-

P

D

E

R

K

N

R

T

M

E

L

L

V

Q

M

Y

K

R

Q

P

P

L

V

G

G

I

V

V

V

A

A

V

A

I
|
I

A
|
A

P
|
P

W
|
W

N

N

Y

F

P

P

L

L

A

A

M

M

A

I

N

T

N

R

L

K

L

V

M

A

P

P

A

A

L

L

M

A

A

A

G

G

N

C

A

T

V

V

I

V

L

I

K
|
K

P

P

S

S

E

E

E

L

T

T

P

P

L

L

V

T

A

A

E

L

L

A

F

A

V

A

N

E

T

L

L

A

N

L

K

Q

V

A

-

G

L

I

P

P

K

P

G

G

L

V

Q

N

L

V

A

V

Q

M

G

G

D

D

G
x
A

E

K

-

G

T

I

G

G

K

D

A

A

L

M

V

L

A

D

S

S

A

T

-

E

I

V

H

R

M

K

V

I

A

T

F
|
F

T

T

G
|
G

S
|
S

M

T

A

G

T
x
V

G

G

K

K

H
x
M

I

L

M

L

A

A

N

G

A

A

A

G

P

K

A

T

L

V

K

K

R

K

L

V

V

S

M

L

E

E

L
|
L

G

G

N

N

D

A

P

P

M

C

I

I

V

V

M

F

A

D

S

D

A

A

D

N

I

L

D

D

A

V

A

A

V

V

Q

K

F

G

A

V

V

L

A

A

S

G

S

K

F

Y

E

R

N

N

A

S

G

G

Q

Q

M

T

C
|
C

T

V

S

C

T

I

E

N

R

K

V

I

Y

F

V

V

D

Q

A

D

R

G

I

I

A

Y

T

D

E

K

F

F

E

A

R

E

K

A

V

F

V

A

A

K

L

A

A

V

R

S

Q

G

Y

L

Q

R

V

A

G

G

A

N

W

G

D

L

K

E

P

P

R

G

V

I

N

T

I

Q

G

G

P

P

L

L

V

I

N

N

P

E

V

T

Q

A

H

L

Q

E

K
|
K

V

V

L

E

D

R

Q

H

L

V

Q

Q

D

D

A

A

T

V

Q

S

K

K

G

G

A

A

Q

K

L

V

L

L

L

V

G

G

R

G

D

K

D

R

Y

H

P

S

L

L

-

G

-

R

P

T

F

F

I

Y

Q

E

P

P

T

T

V

I

V

L

T

G

G

N

M

A

T

S

A

D

D

E

M

M

T

L

L

I

E

F

C

R

D

E

E
|
E

T

V

F
|
F

G

G

P

P

V

V

V

A

A

P

I

L

S

V

H

R

F

F

K

N

H

T

I

D

D

E

E

E

A

A

I

I

L

K

R

L

A

A

N

N

D

N

S

S

P

E

Y

F

G

G

L

L

G

A

A

A

V

Y

V

A

F

F

G

T

G

E

Q

N

G

I

A

T

A

R

A

G

-

W

-

R

V

V

A

A

E

E

Q

S

L

L

E

E

A

F

G

G

M

M

V

V

G

G

I

L

N

N

Q

E

G

G

V

L

G

I

G

S

G

T

-

E

-

V

G

A

P

P

W

F

V

G

G

G

A

M

K

K

Q

Q

S

S

G

G

F

L

G

G

F

R

H

E

G

G

T

S

A

K

A

Y

G

G

H

L

R

D

Q

E

F

Y

A

L

Q

E

V

M

R

K

V

Y

V

V

S

C

binding nicotinamide-adenine-dinucleotide: I170 (= I125), A171 (= A126), P172 (= P127), W173 (= W128), K197 (= K152), A230 (≠ G184), F248 (= F200), G250 (= G202), S251 (= S203), V254 (≠ T206), M257 (≠ H209), L273 (= L225), C306 (= C258), K356 (= K308), E403 (= E353), F405 (= F355)

4v37A Crystal structure of betaine aldehyde dehydrogenase from spinach showing a thiohemiacetal with 3-aminopropionaldehyde
33% identity, 98% coverage: 9:443/443 of query aligns to 28:482/495 of 4v37A

query
sites
4v37A

P

P

I

S

S

T

R

E

A

E

A

I

I

I

G

G

T

D

V

I

N

P

I

A

T

A

T

T

A

A

E

E

Q

D

L

V

P

E

T

V

L

A

V

V

N

V

A

A

Q

R

A

A

-

F

-

R

Q

R

Q

N

Y

N

W

W

A

S

K

A

L

T

S

S

L

G

G

A

M

H

R

R

Q

A

Q

T

Q

Y

L

L

N

R

H

A

A

I

F

A

Q

A

Q

K

L

I

T

T

P

E

V

K

Q

K

D

D

Q

H

L

F

A

V

K

K

L

L

I

E

G

T

Q

I

E

D

M

S

G

G

K

K

D

P

Y

F

R

D

R

E

A

A

T

V

Y

L

E

D

V

I

G

D

T

V

V

A

Q

S

S

C

A

F

S

E

Y

Y

F

F

T

A

D

G

E

Q

I

-

S

A

Q

E

A

A

L

L

-

D

-

G

-

K

-

Q

-

K

A

A

P

P

-

V

-

T

-

L

-

P

-

M

E

E

R

R

L

F

D

K

R

S

N

H

T

V

E

L

L

R

Q

Q

Y

-

R

-

P

P

L

L

G

G

I

V

V

V

A

G

V

L

I
|
I

A
x
S

P
|
P

W
|
W

N
|
N

Y

Y

P

P

L

L

A

L

M
|
M

A

A

N

T

N

W

L

K

L

I

M

A

P

P

A

A

L

L

M

A

A

A

G

G

N

C

A

T

V

A

I

V

L

L

K
|
K

P

P

S
|
S

E
|
E

E

L

T

A

P

S

L

V

V

T

A

C

E

L

L

E

F

F

V

G

N

E

T

V

L

C

N

N

K

E

V

V

-

G

L

L

P

P

K

P

G

G

L

V

L

L

Q

N

L

I

A

L

Q

T

G

G

D

L

G
|
G

-

P

E

D

T

A

G
|
G

K
x
A

A

P

L

L

V

V

A

S

S

H

A

P

-

D

I

V

H

D

M

K

V

I

A

A

F

F

T
|
T

G
|
G

S
|
S

M

S

A

A

T
|
T

G

G

K

S

H

K

I

V

M

M

A

A

N

S

A

A

P

Q

A

L

L

V

K

K

R

P

L

V

V

T

M

L

E
|
E

L
|
L

G

G

N

K

D

S

P

P

M

I

I

V

V

V

M

F

A

E

S

D

A

V

D

D

I

I

D

D

A

K

A

V

V

V

Q

E

F

W

A

T

V

I

A

F

S

G

S

C

F

F

E

W

N

T

A

N

G

G

Q

Q

M

I

C
x
A

T

S

S

A

T

T

E

S

R

R

V

L

Y

L

V

V

D

H

A

E

R

S

I

I

A

A

T

A

E

E

F

F

E

V

R

D

K

K

V

L

V

V

A

K

L

W

A

T

R

K

Q

N

Y

I

Q

K

V

I

G

S

A

D

W

P

D

F

K

E

P

E

R

G

V

C

N

R

I

L

G

G

P

P

L

V

V

I

N

S

P

K

V

G

Q

Q

H

Y

Q

D

K

K

V

I

L

M

D

K

Q

F

L

I

Q

S

D

T

A

A

T

K

Q

S

K

E

G

G

A

A

Q

T

L

I

L

L

L

Y

G

G

-

G

-

S

-

R

-

P

-

E

-

H

-

L

R

K

D

K

D

G

Y

Y

P

-

L

-

P

-

F

Y

I

I

Q

E

P

P

T

T

V

I

V

V

T

T

G

D

M

I

T

S

A

T

D

S

M

M

T

Q

L

I

E

W

C

K

D

E

E
|
E

T

V

F
|
F

G

G

P

P

V

V

V

L

A

C

I

V

S

K

H

T

F

F

K

S

H

S

I

E

D

D

E

E

A

A

I

I

L

A

R

L

A

A

N

N

D

D

S

T

P

E

Y

Y

G

G

L

L

G

A

A

A

V

A

V

V

F

F

G

S

G

N

-

D

-

L

Q

E

G

R

A

C

A

E

A

R

V

I

A

T

E

K

Q

A

L

L

E

E

A

V

G

G

M

A

V

V

G

W

I

V

N

N

-

C

-

S

Q

Q

G

P

V
x
C

G

F

G

V

G

Q

G

A

P

P

W
|
W

V

G

G

G

A

I

K

K

Q

R

S

S

G

G

F

F

G

G

F

R

H
x
E

G

L

T

G

A

E

A

W

G

G

H

I

R

Q

Q

N

F

Y

A

L

Q

N

V

I

R

K

V

Q

V

V

S

T

K

Q

active site: N157 (= N129), K180 (= K152), E255 (= E224), A289 (≠ C258), E388 (= E353), E465 (≠ H426)
binding 3-aminopropan-1-ol: C448 (≠ V409), W454 (= W415)
binding nicotinamide-adenine-dinucleotide: I153 (= I125), S154 (≠ A126), P155 (= P127), W156 (= W128), N157 (= N129), M162 (= M134), K180 (= K152), S182 (= S154), E183 (= E155), G213 (= G184), G217 (= G187), A218 (≠ K188), T232 (= T201), G233 (= G202), S234 (= S203), T237 (= T206), E255 (= E224), L256 (= L225), A289 (≠ C258), E388 (= E353), F390 (= F355)

O94788 Retinal dehydrogenase 2; RALDH 2; RalDH2; Aldehyde dehydrogenase family 1 member A2; ALDH1A2; Retinaldehyde-specific dehydrogenase type 2; RALDH(II); EC 1.2.1.36 from Homo sapiens (Human) (see 6 papers)
35% identity, 91% coverage: 40:442/443 of query aligns to 94:510/518 of O94788

query
sites
O94788

W

W

A

R

K

R

L

M

S

D

L

A

G

S

M

E

R

R

Q

G

Q

R

Q

L

L

L

N

D

H

K

A

L

F
x
A

Q

D

Q

L

L

V

T

E

P

R

V

D

Q

R

D

A

Q

V

L

L

A

A

K

T

L

M

I

E

G

S

Q

L

E

N

M

G

G

G

K

K

D

P

Y

F

R

L

R

Q

A

A

T

F

Y

Y

-

V

E

D

V

L

G

Q

G

G

T

V

V

I

Q

K

S

T

A

F

S

R

Y

Y

F

Y

T

A

-

G

-

W

-

A

D

D

E

K

I

I

S

H

Q

G

A

M

L

T

A

I

P

P

E

V

R

D

L

G

D

D

R

Y

N

F

T

T

E

F

L

T

Q

R

Y

H

R

E

P

P

L

I

G

G

I

V

V

C

A

G

V
x
Q

I

I

A
x
I

P
|
P

W
|
W

N

N

Y

F

P

P

L

L

A

L

M

M

A

F

N

A

N

W

L

K

L

I

M

A

P

P

A

A

L

L

M

C

A

C

G

G

N

N

A

T

V

V

I

V

L

I

K
|
K

P
|
P

S
x
A

E
|
E

E

Q

T

T

P

P

L

L

V

S

A

A

E

-

L

L

F

Y

V

M

N

G

T

A

L

L

N

I

K

K

V

E

-

A

-

G

L

F

P

P

K

P

G

G

L

V

L

I

Q

N

L

I

A

L

Q

P

G

G

D

Y

G

G

E

P

T

T

G

A

K

G

A

A

L

A

V

I

A

A

S

S

-

H

-

I

A

G

I

I

H

D

M

K

V

I

A

A

F

F

T

T

G

G

S
|
S

M
x
T

A
x
E

T

V

G

G

K

K

H

L

I

I

M

Q

A

E

N

A

A

A

A

G

P

R

A

S

-

N

L

L

K

K

R

R

L

V

V

T

M

L

E

E

L

L

G

G

N

K

D

S

P

P

M

N

I

I

V

I

M

F

A

A

S

D

A

A

D

D

I

L

D

D

A

Y

A

A

V

V

Q

E

F

Q

A

A

V

H

A

Q

S

G

S

V

F

F

E

F

N

N

A

Q

G

G

Q

Q

M

C

C
|
C

T

T

S

A

T

G

E

S

R

R

V

I

Y

F

V

V

D

E

A

E

R

S

I

I

A

Y

T

E

E

E

F

F

E

V

R

R

K

R

V

S

V

V

A

E

L

R

A

A

R

K

Q

R

Y
x
R

Q
x
V

V

V

G

G

A

S

W

P

D

F

K

D

P

P

R

T

V

T

N

E

I

Q

G

G

P

P

L

Q

V

I

N

D

P

K

V
x
K

Q
|
Q

H
x
Y

Q
x
N

K
|
K

V

I

L

L

D

E

Q

L

L

I

Q

Q

D

S

A

G

T

V

Q

A

K

E

G

G

A
|
A

Q

K

L

L

L

E

-

C

-

G

-

K

-

G

L

L

G

G

R

R

D

K

D

G

Y

F

P

-

L

-

P

-

F

F

I

I

Q

E

P

P

T

T

V

V

V

F

T

S

G

N

M

V

T

T

A

D

D

D

M

M

T

R

L

I

E

A

C

K

D

E

E
|
E

T

I

F

F

G

G

P

P

V

V

V

Q

A

E

I

I

S

L

H

R

F

F

K

K

H

T

I

M

D

D

E

E

A

V

I

I

L
x
E

R

R

A

A

N

N

D

N

S

S

P

D

Y

F

G

G

L

L

G

V

A

A

V

A

V

V

F

F

G

T

G

N

-

D

-

I

Q

N

G

K

A

A

A

L

A

T

V

V

A
x
S

E

S

Q

A

L

M

E

Q

A

A

G

G

M

T

V

V

G

W

I

I

N

N

-

C

-

Y

Q

N

G

A

V

L

G

N

G

A

G

Q

G

S

P

P

W

F

V

G

G

G

A

F

K

K

Q

M

S

S

G

G

F

N

G

G

F

R

H

E

G

M

T

G

A

E

A

F

G

G

H

L

R

R

Q

E

F

Y

A

S

Q

E

V

V

R

K

V

T

V

V

S

T

A110 (≠ F56) to V: in dbSNP:rs35365164
Q182 (≠ V124) to K: in DIH4; decreased retinoic acid biosynthetic process
IPW 184:186 (≠ APW 126:128) binding NAD(+)
KPAE 210:213 (≠ KPSE 152:155) binding NAD(+)
STE 264:266 (≠ SMA 203:205) binding NAD(+)
C320 (= C258) active site, Nucleophile
R347 (≠ Y285) to H: in DIH4; decreased expression; dbSNP:rs141245344
V348 (≠ Q286) to I: in dbSNP:rs4646626
KQYNK 366:370 (≠ VQHQK 304:308) binding NAD(+)
A383 (= A321) to T: in DIH4; uncertain significance; dbSNP:rs749124508
E417 (= E353) binding NAD(+)
E436 (≠ L372) to K: in dbSNP:rs34744827
S461 (≠ A395) to Y: in DIH4; decreased retinoic acid biosynthetic process

Sites not aligning to the query:

50 E → G: in dbSNP:rs34266719

6b5hA Aldh1a2 liganded with NAD and 1-(4-cyanophenyl)-n-(3-fluorophenyl)-3- [4-(methylsulfonyl)phenyl]-1h-pyrazole-4-carboxamide (compound cm121) (see paper)
35% identity, 91% coverage: 40:442/443 of query aligns to 68:484/492 of 6b5hA

query
sites
6b5hA

W

W

A

R

K

R

L

M

S

D

L

A

G

S

M

E

R

R

Q

G

Q

R

Q

L

L

L

N

D

H

K

A

L

F

A

Q

D

Q

L

L

V

T

E

P

R

V

D

Q

R

D

A

Q

V

L

L

A

A

K

T

L

M

I

E

G

S

Q

L

E

N

M

G

G

G

K

K

D

P

Y

F

R

L

R

Q

A

A

T

F

Y

Y

-
x
V

E

D

V

L

G

Q

G
|
G

T

V

V

I

Q

K

S

T

A

F

S

R

Y

Y

F

Y

T

A

-

G

-

W

-

A

D

D

E

K

I

I

S

H

Q

G

A

M

L

T

A

I

P

P

E

V

R

D

L

G

D

D

R

Y

N

F

T

T

E

F

L

T

Q

R

Y

H

R

E

P

P

L

I

G

G

I

V

V

C

A

G

V

Q

I
|
I

A
x
I

P

P

W
|
W

N
|
N

Y
x
F

P

P

L

L

A

L

M

M

A

F

N

A

N
x
W

L

K

L

I

M

A

P

P

A

A

L

L

M

C

A

C

G

G

N

N

A

T

V

V

I

V

L

I

K
|
K

P

P

S

A

E

E

E

Q

T

T

P

P

L

L

V

S

A

A

E

-

L

L

F

Y

V

M

N

G

T

A

L

L

N

I

K

K

V

E

-

A

-

G

L

F

P

P

K

P

G

G

L

V

L

I

Q

N

L

I

A

L

Q

P

G

G

D

Y

G
|
G

E

P

T

T

G

A

K
x
G

A

A

L

A

V

I

A

A

S

S

-

H

-

I

A

G

I

I

H

D

M

K

V

I

A

A

F
|
F

T
|
T

G
|
G

S
|
S

M

T

A

E

T
x
V

G

G

K

K

H

L

I

I

M

Q

A

E

N

A

A

A

A

G

P

R

A

S

-

N

L

L

K

K

R

R

L

V

V

T

M

L

E
|
E

L
|
L

G

G

N

K

D

S

P

P

M

N

I

I

V

I

M

F

A

A

S

D

A

A

D

D

I

L

D

D

A

Y

A

A

V

V

Q

E

F

Q

A

A

V

H

A
x
Q

S

G

S

V

F

F

E
x
F

N

N

A

Q

G

G

Q

Q

M

C

C
|
C

T
|
T

S

A

T

G

E

S

R

R

V

I

Y

F

V

V

D

E

A

E

R

S

I

I

A

Y

T

E

E

E

F

F

E

V

R

R

K

R

V

S

V

V

A

E

L

R

A

A

R

K

Q

R

Y

R

Q

V

V

V

G

G

A

S

W

P

D

F

K

D

P

P

R

T

V

T

N

E

I

Q

G

G

P

P

L

Q

V

I

N

D

P

K

V

K

Q

Q

H

Y

Q

N

K

K

V

I

L

L

D

E

Q

L

L

I

Q

Q

D

S

A

G

T

V

Q

A

K

E

G

G

A

A

Q

K

L

L

L

E

-

C

-

G

-

K

-

G

L

L

G

G

R

R

D

K

D

G

Y

F

P

-

L

-

P

-

F

F

I

I

Q

E

P

P

T

T

V

V

V

F

T

S

G

N

M

V

T

T

A

D

D

D

M

M

T

R

L

I

E

A

C

K

D

E

E

E

T

I

F
|
F

G

G

P

P

V

V

V

Q

A

E

I

I

S

L

H

R

F

F

K

K

H

T

I

M

D

D

E

E

A

V

I

I

L

E

R

R

A

A

N

N

D

N

S

S

P

D

Y

F

G

G

L

L

G

V

A

A

V

A

V

V

F

F

G

T

G

N

-

D

-

I

Q

N

G

K

A

A

A

L

A

T

V

V

A

S

E

S

Q

A

L

M

E

Q

A

A

G

G

M

T

V

V

G

W

I

I

N

N

-

C

-

Y

Q
x
N

G

A

V
x
L

G
x
N

G

A

G

Q

G

S

P

P

W
x
F

V

G

G

G

A

F

K

K

Q

M

S

S

G

G

F

N

G

G

F

R

H
x
E

G

M

T

G

A

E

A

F

G

G

H

L

R

R

Q

E

F

Y

A

S

Q

E

V

V

R

K

V

T

V

V

S

T

active site: N161 (= N129), E260 (= E224), C294 (= C258), E468 (≠ H426)
binding 1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide: V112 (vs. gap), G116 (= G87), F162 (≠ Y130), W169 (≠ N137), Q284 (≠ A248), F288 (≠ E252), T295 (= T259), N449 (≠ Q407), L451 (≠ V409), N452 (≠ G410), F457 (≠ W415)
binding nicotinamide-adenine-dinucleotide: I157 (= I125), I158 (≠ A126), W160 (= W128), N161 (= N129), K184 (= K152), G217 (= G184), G221 (≠ K188), F235 (= F200), T236 (= T201), G237 (= G202), S238 (= S203), V241 (≠ T206), E260 (= E224), L261 (= L225), C294 (= C258), F393 (= F355)

6b5gA Aldh1a2 liganded with NAD and (3-ethoxythiophen-2-yl){4-[4-nitro-3- (pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone (compound 6-118) (see paper)
35% identity, 91% coverage: 40:442/443 of query aligns to 68:484/492 of 6b5gA

query
sites
6b5gA

W

W

A

R

K

R

L

M

S

D

L

A

G

S

M

E

R

R

Q

G

Q

R

Q

L

L

L

N

D

H

K

A

L

F

A

Q

D

Q

L

L

V

T

E

P

R

V

D

Q

R

D

A

Q

V

L

L

A

A

K

T

L

M

I

E

G

S

Q

L

E

N

M

G

G

G

K

K

D

P

Y

F

R

L

R

Q

A

A

T

F

Y

Y

-

V

E

D

V

L

G

Q

G

G

T

V

V

I

Q

K

S

T

A

F

S

R

Y

Y

F

Y

T

A

-

G

-

W

-

A

D

D

E

K

I

I

S

H

Q

G

A

M

L

T

A

I

P

P

E

V

R

D

L

G

D

D

R

Y

N

F

T

T

E

F

L

T

Q

R

Y

H

R

E

P

P

L

I

G

G

I

V

V

C

A

G

V

Q

I
|
I

A
x
I

P
|
P

W
|
W

N
|
N

Y
x
F

P

P

L

L

A
x
L

M
|
M

A

F

N

A

N
x
W

L

K

L

I

M

A

P

P

A

A

L

L

M

C

A

C

G

G

N

N

A

T

V

V

I

V

L

I

K
|
K

P

P

S

A

E
|
E

E

Q

T

T

P

P

L

L

V

S

A

A

E

-

L

L

F

Y

V

M

N

G

T

A

L

L

N

I

K

K

V

E

-

A

-

G

L

F

P

P

K

P

G

G

L

V

L

I

Q

N

L

I

A

L

Q

P

G

G

D

Y

G
|
G

E

P

T

T

G

A

K
x
G

A

A

L

A

V

I

A

A

S

S

-

H

-

I

A

G

I

I

H

D

M

K

V

I

A

A

F
|
F

T
|
T

G
|
G

S
|
S

M

T

A

E

T
x
V

G

G

K

K

H

L

I

I

M

Q

A

E

N

A

A

A

A

G

P

R

A

S

-

N

L

L

K

K

R

R

L

V

V

T

M

L

E
|
E

L
|
L

G

G

N

K

D

S

P

P

M

N

I

I

V

I

M

F

A

A

S

D

A

A

D

D

I

L

D

D

A

Y

A

A

V

V

Q

E

F

Q

A

A

V

H

A

Q

S

G

S

V

F

F

E
x
F

N

N

A

Q

G

G

Q

Q

M
x
C

C
|
C

T
|
T

S

A

T

G

E

S

R

R

V

I

Y

F

V

V

D

E

A

E

R

S

I

I

A

Y

T

E

E

E

F

F

E

V

R

R

K

R

V

S

V

V

A

E

L

R

A

A

R

K

Q

R

Y

R

Q

V

V

V

G

G

A

S

W

P

D

F

K

D

P

P

R

T

V

T

N

E

I

Q

G

G

P

P

L

Q

V

I

N

D

P

K

V

K

Q

Q

H

Y

Q

N

K

K

V

I

L

L

D

E

Q

L

L

I

Q

Q

D

S

A

G

T

V

Q

A

K

E

G

G

A

A

Q

K

L

L

L

E

-

C

-

G

-

K

-

G

L

L

G

G

R

R

D

K

D

G

Y

F

P

-

L

-

P

-

F

F

I

I

Q

E

P

P

T

T

V

V

V

F

T

S

G

N

M

V

T

T

A

D

D

D

M

M

T

R

L

I

E

A

C

K

D

E

E
|
E

T

I

F
|
F

G

G

P

P

V

V

V

Q

A

E

I

I

S

L

H

R

F

F

K

K

H

T

I

M

D

D

E

E

A

V

I

I

L

E

R

R

A

A

N

N

D

N

S

S

P

D

Y

F

G

G

L

L

G

V

A

A

V

A

V

V

F

F

G

T

G

N

-

D

-

I

Q

N

G

K

A

A

A

L

A

T

V

V

A

S

E

S

Q

A

L

M

E

Q

A

A

G

G

M

T

V

V

G

W

I

I

N

N

-

C

-

Y

Q
x
N

G

A

V
x
L

G

N

G

A

G

Q

G

S

P

P

W

F

V

G

G

G

A

F

K

K

Q

M

S

S

G

G

F

N

G

G

F

R

H
x
E

G

M

T

G

A

E

A

F

G

G

H

L

R

R

Q

E

F

Y

A

S

Q

E

V

V

R

K

V

T

V

V

S

T

active site: N161 (= N129), E260 (= E224), C294 (= C258), E468 (≠ H426)
binding (3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone: F162 (≠ Y130), L165 (≠ A133), W169 (≠ N137), F288 (≠ E252), C293 (≠ M257), C294 (= C258), T295 (= T259), N449 (≠ Q407), L451 (≠ V409)
binding nicotinamide-adenine-dinucleotide: I157 (= I125), I158 (≠ A126), P159 (= P127), W160 (= W128), N161 (= N129), M166 (= M134), K184 (= K152), E187 (= E155), G217 (= G184), G221 (≠ K188), F235 (= F200), T236 (= T201), G237 (= G202), S238 (= S203), V241 (≠ T206), E260 (= E224), L261 (= L225), C294 (= C258), E391 (= E353), F393 (= F355)

6aljA Aldh1a2 liganded with NAD and compound win18,446 (see paper)
35% identity, 91% coverage: 40:442/443 of query aligns to 68:484/492 of 6aljA

query
sites
6aljA

W

W

A

R

K

R

L

M

S

D

L

A

G

S

M

E

R

R

Q

G

Q

R

Q

L

L

L

N

D

H

K

A

L

F

A

Q

D

Q

L

L

V

T

E

P

R

V

D

Q

R

D

A

Q

V

L

L

A

A

K

T

L

M

I

E

G

S

Q

L

E

N

M

G

G

G

K

K

D

P

Y

F

R

L

R

Q

A

A

T

F

Y

Y

-

V

E

D

V

L

G

Q

G
|
G

T

V

V

I

Q

K

S

T

A

F

S

R

Y

Y

F

Y

T

A

-

G

-

W

-

A

D

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active site: N161 (= N129), E260 (= E224), C294 (= C258), E468 (≠ H426)
binding N,N'-(octane-1,8-diyl)bis(2,2-dichloroacetamide): G116 (= G87), F162 (≠ Y130), L165 (≠ A133), M166 (= M134), W169 (≠ N137), E260 (= E224), C293 (≠ M257), C294 (= C258), L451 (≠ V409), N452 (≠ G410), A453 (≠ G411)
binding nicotinamide-adenine-dinucleotide: I157 (= I125), I158 (≠ A126), P159 (= P127), W160 (= W128), N161 (= N129), K184 (= K152), E187 (= E155), G217 (= G184), G221 (≠ K188), F235 (= F200), G237 (= G202), S238 (= S203), V241 (≠ T206), Q341 (= Q305), K344 (= K308), E391 (= E353), F393 (= F355)

Q63639 Retinal dehydrogenase 2; RALDH 2; RalDH2; Aldehyde dehydrogenase family 1 member A2; ALDH1A2; Retinaldehyde-specific dehydrogenase type 2; RALDH(II); EC 1.2.1.36 from Rattus norvegicus (Rat) (see paper)
35% identity, 91% coverage: 40:442/443 of query aligns to 94:510/518 of Q63639

query
sites
Q63639

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IPW 184:186 (≠ APW 126:128) binding NAD(+)
KPAE 210:213 (≠ KPSE 152:155) binding NAD(+)

5ac0A Ovis aries aldehyde dehydrogenase 1a1 in complex with a duocarmycin analog (see paper)
34% identity, 98% coverage: 7:442/443 of query aligns to 34:486/494 of 5ac0A

query
sites
5ac0A