SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_068105462.1 NCBI__GCF_001653335.1:WP_068105462.1 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)

4neaA 1.90 angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betb) from staphylococcus aureus in complex with NAD+ and bme-free cys289 (see paper)
50% identity, 98% coverage: 1:498/506 of query aligns to 13:504/505 of 4neaA

query
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4neaA

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active site: N166 (= N150), K189 (= K173), E264 (= E248), C298 (= C282), E399 (= E387), E476 (= E470)
binding nicotinamide-adenine-dinucleotide: P164 (= P148), K189 (= K173), E192 (= E176), G222 (= G206), G226 (= G210), G242 (= G226), G243 (= G227), T246 (= T230), H249 (≠ R233), I250 (≠ V234), C298 (= C282), E399 (= E387), F401 (= F389)

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)
40% identity, 98% coverage: 3:498/506 of query aligns to 9:495/497 of P17202

query
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P17202

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K

I28 (≠ H22) binding K(+)
D96 (= D90) binding K(+)
SPW 156:158 (≠ TPW 147:149) binding NAD(+)
Y160 (= Y151) mutation to A: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-(trimethylamino)butanal.
W167 (= W158) mutation to A: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-aminobutanal.
KPSE 182:185 (= KPSE 173:176) binding NAD(+)
L186 (= L177) binding K(+)
SSAT 236:239 (≠ GVVT 227:230) binding NAD(+)
V251 (= V242) binding in other chain
L258 (= L249) binding NAD(+)
W285 (≠ L276) mutation to A: Decreases binding affinity for betaine aldehyde.
E390 (= E387) binding NAD(+)
A441 (≠ T444) mutation to I: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-aminobutanal.
C450 (≠ Y453) mutation to S: Loss of partial inactivation by betaine aldehyde in the absence of NAD(+).
W456 (= W459) binding NAD(+); mutation to A: Decreases binding affinity for betaine aldehyde.
K460 (= K463) binding K(+)

5gtlA NADPH complex structure of aldehyde dehydrogenase from bacillus cereus
40% identity, 96% coverage: 4:490/506 of query aligns to 19:491/491 of 5gtlA

query
sites
5gtlA

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D

L

K

V

V

S

A

F

F

T

T

G
|
G

G
x
S

V

T

V

V

T
|
T

G

G

R

K

R

Y

V

I

M

M

V

R

A

Q

A

S

A

A

P

E

T

M

V

I

K

K

K

H

V

V

A

T

L

L

E
|
E

L
|
L

G

G

K

K

N

S

P

P

N

N

V

I

I

I

F

L

A

E

D

D

A

A

D

D

L

L

D

E

A

E

A

A

I

I

D

N

N

G

A

A

L

F

T

Q

A

G

V

I

F

M

L

Y

D

N

S

H

G

G

Q

Q

V

N

C
|
C

S

S

A

A

G

G

A

S

R

R

L

V

V

F

V

V

E

H

D

R

T

K

V

H

H

Y

D

E

Q

T

V

V

D

D

E

A

L

L

V

V

R

K

R

M

A

A

G

N

R

N

I

V

R

K

L

L

G

G

G

A

P

G

F

M

D

E

D

K

D

E

A

T

E

E

T

M

G

G

P

P

L

L

I

V

S

S

A

K

H

Q

R

Q

D

E

K

R

V

V

E

L

A

N

Y

Y

V

I

A

E

A

Q

G

G

I

K

A

K

E

E

G

G

A

A

T

T

L

V

R

A

V

A

G

G

G

E

R

R

P

-

E

-

G

-

A

-

G

-

Y

-

A

-

G

A

L

L

A

E

E

K

G

G

F

Y

Y

F

Y

V

L

K

P

P

T

T

I

V

L

F

D

T

D

D

C

V

S

T

A

D

D

D

M

M

S

T

C

I

V

V

Q

K

E

E

E
|
E

S

I

F
|
F

G

G

P

P

V

V

L

V

T

V

V

V

E

L

R

P

F

F

T

-

G

-

E

-

D

-

A

-

D

D

A

S

R

T

E

E

A

-

A

V

V

I

S

E

I

R

A

A

N

N

D

N

T

S

V

S

Y

Y

G

G

L

L

A

A

G

A

A

G

V

V

W

W

T

T

S

Q

D

N

A

I

G

K

R

T

A

G

E

H

R

Q

V

V

A

A

S

N

R

K

L

L

R

K

H

A

G

G

T

T

I

V

W

W

I

I

N

N

D

D

Y

Y

H

N

P

L

Y

E

V

N

A

A

Q

A

A

A

E

P

W

F

G

G

Y

Y

K

K

Q

Q

S

S

G

G

T

I

G

G

R

R

E
|
E

L

L

G

G

I

S

A

Y

G

A

L

L

E

D

E

N

Y

Y

R

T

E

E

T

V

K

K

H

S

I

V

W

W

H

V

N

N

T

I

R

K

active site: N165 (= N150), K188 (= K173), E263 (= E248), C297 (= C282), E394 (= E387), E471 (= E470)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: I161 (= I146), P163 (= P148), K188 (= K173), A190 (≠ S175), E191 (= E176), Q192 (≠ L177), G221 (= G206), G225 (= G210), G241 (= G226), S242 (≠ G227), T245 (= T230), L264 (= L249), C297 (= C282), E394 (= E387), F396 (= F389)

5gtkA NAD+ complex structure of aldehyde dehydrogenase from bacillus cereus
40% identity, 96% coverage: 4:490/506 of query aligns to 19:491/491 of 5gtkA

query
sites
5gtkA

L

M

Y

F

I

I

D

N

G

G

T

E

W

F

R

V

D

S

A

A

A

I

D

G

G

G

A

K

T

T

R

F

D

E

I

T

H

Y

C

N

P

P

A

A

D

T

G

E

H

D

H

V

V

L

V

A

T

V

V

V

S

C

E

E

G

A

G

Q

E

E

Q

E

D

D

A

I

V

D

A

A

V

V

V

K

A

A

R

R

S

S

A

A

F

F

D

E

N

S

G

G

P

P

W

W

P

A

H

E

T

M

P

T

A

T

P

A

E

E

R

R

A

A

A

H

L

L

L

I

H

Y

R

K

L

L

A

A

D

D

R

L

L

I

E

E

A

E

D

H

K

R

D

E

E

E

V

L

A

A

R

Q

L

L

E

E

S

A

L

L

D

D

T

N

G

G

K

K

R

P

F

Y

V

-

E

-

S

-

Q

Q

I

V

D

A

V

L

D

D

I

D

V

I

S

S

V

A

-

T

-

V

-

E

-

N

F

Y

R

R

H

Y

F

Y

A

A

S

-

L

-

A

-

Q

-

G

G

E

W

A

T

G

T

R

K

V

I

D

G

A

Q

G

T

M

I

P

P

-

I

-

S

-

K

G

D

V

Y

V

L

S

N

R

Y

V

T

V

R

H

H

E

E

P

P

I

V

G

G

V

V

C

V

T

G

L

Q

I
|
I

T
x
I

P
|
P

W
|
W

N
|
N

Y

F

P

P

L

L

L

V

Q

M

T

S

S

S

W

W

K

K

V

M

A

G

P

A

C

A

L

L

A

A

A

T

G

G

N

C

T

T

F

I

I

V

L

L

K
|
K

P

P

S

A

E
|
E

L

Q

T

T

P

P

S

L

T

S

A

L

I

L

W

Y

L

A

M

A

G

K

A

L

L

F

S

K

D

E

A

A

G

G

L

F

P

P

D

N

G

G

V

V

A

V

N

N

L

F

V

V

L

P

G

G

A

F

G
|
G

D

P

R

E

V

A

G
|
G

P
x
A

T

A

L

I

T

V

E

N

A

H

P

H

E

D

V

I

D

D

L

K

V

V

S

A

F
|
F

T

T

G
|
G

G
x
S

V

T

V

V

T
|
T

G

G

R

K

R
x
Y

V

I

M

M

V

R

A

Q

A

S

A

A

P

E

T

M

V

I

K

K

K

H

V

V

A

T

L

L

E
|
E

L
|
L

G

G

K

K

N

S

P

P

N

N

V

I

I

I

F

L

A

E

D

D

A

A

D

D

L

L

D

E

A

E

A

A

I

I

D

N

N

G

A

A

L

F

T

Q

A

G

V

I

F

M

L

Y

D

N

S

H

G

G

Q

Q

V

N

C
|
C

S

S

A

A

G

G

A

S

R

R

L

V

V

F

V

V

E

H

D

R

T

K

V

H

H

Y

D

E

Q

T

V

V

D

D

E

A

L

L

V

V

R

K

R

M

A

A

G

N

R

N

I

V

R

K

L

L

G

G

G

A

P

G

F

M

D

E

D

K

D

E

A

T

E

E

T

M

G

G

P

P

L

L

I

V

S

S

A

K

H
x
Q

R

Q

D

E

K
x
R

V

V

E

L

A

N

Y

Y

V

I

A

E

A

Q

G

G

I

K

A

K

E

E

G

G

A

A

T

T

L

V

R

A

V

A

G

G

G

E

R

R

P

-

E

-

G

-

A

-

G

-

Y

-

A

-

G

A

L

L

A

E

E

K

G

G

F

Y

Y

F

Y

V

L

K

P

P

T

T

I

V

L

F

D

T

D

D

C

V

S

T

A

D

D

D

M

M

S

T

C

I

V

V

Q

K

E

E

E
|
E

S

I

F
|
F

G

G

P

P

V

V

L

V

T

V

V

V

E

L

R

P

F

F

T

-

G

-

E

-

D

-

A

-

D

D

A

S

R

T

E

E

A

-

A

V

V

I

S

E

I

R

A

A

N

N

D

N

T

S

V

S

Y

Y

G

G

L

L

A

A

G

A

A

G

V

V

W

W

T

T

S

Q

D

N

A

I

G

K

R

T

A

G

E

H

R

Q

V

V

A

A

S

N

R

K

L

L

R

K

H

A

G

G

T

T

I

V

W

W

I

I

N

N

D

D

Y

Y

H

N

P

L

Y

E

V

N

A

A

Q

A

A

A

E

P

W

F

G

G

Y

Y

K

K

Q

Q

S

S

G

G

T

I

G

G

R

R

E
|
E

L

L

G

G

I

S

A

Y

G

A

L

L

E

D

E

N

Y

Y

R

T

E

E

T

V

K

K

H

S

I

V

W

W

H

V

N

N

T

I

R

K

active site: N165 (= N150), K188 (= K173), E263 (= E248), C297 (= C282), E394 (= E387), E471 (= E470)
binding nicotinamide-adenine-dinucleotide: I161 (= I146), I162 (≠ T147), P163 (= P148), W164 (= W149), K188 (= K173), E191 (= E176), G221 (= G206), G225 (= G210), A226 (≠ P211), F239 (= F224), G241 (= G226), S242 (≠ G227), T245 (= T230), Y248 (≠ R233), L264 (= L249), C297 (= C282), Q344 (≠ H329), R347 (≠ K332), E394 (= E387), F396 (= F389)

4v37A Crystal structure of betaine aldehyde dehydrogenase from spinach showing a thiohemiacetal with 3-aminopropionaldehyde
39% identity, 98% coverage: 3:498/506 of query aligns to 7:493/495 of 4v37A

query
sites
4v37A

H

Q

L

L

Y

F

I

I

D

D

G

G

T

E

W

W

R

R

D

E

A

P

A

I

D

K

G

K

A

N

T

R

R

I

D

P

I

V

H

I

C

N

P

P

A

S

D

T

G

E

H

E

H

I

V

I

V

G

T

D

V

I

S

P

E

A

G

A

G

T

E

A

Q

E

D

D

A

V

V

E

A

V

A

A

V

V

A

A

R

R

S

R

A

A

F

F

D

R

N

R

G

N

P

N

W

W

P

S

H

A

T

T

P

S

A

G

P

A

E

H

R

R

A

A

A

T

L

Y

L

L

H

R

R

A

L

I

A

A

D

A

R

K

L

I

E

T

A

E

D

K

K

K

D

D

E

H

V

F

A

V

R

K

L

L

E

E

S

T

L

I

D

D

T

S

G

G

K

K

R

P

F

F

V

D

E

E

S

A

Q

V

I

L

D

D

V

I

D

D

I

V

V

A

S

S

V

C

F

F

R

E

H

Y

F

F

A

A

S

G

L

Q

A

A

Q

E

G

A

E

L

A

D

G

G

R

K

V

Q

-

K

-

A

-

P

V

V

D

T

A

L

G

P

M

M

P

E

G

R

V

F

V

K

S

S

R

H

V

V

V

L

H

R

E

Q

P

P

I

L

G

G

V

V

C

V

T

G

L

L

I
|
I

T
x
S

P
|
P

W
|
W

N
|
N

Y

Y

P

P

L

L

Q
x
M

T

A

S

T

W

W

K

K

V

I

A

A

P

P

C

A

L

L

A

A

G

G

N

C

T

T

F

A

I

V

L

L

K
|
K

P

P

S
|
S

E
|
E

L

L

T

A

P

S

S

V

T

T

A

C

I

L

W

E

L

F

M

G

G

E

A

V

L

C

S

N

D

E

A

V

G

G

L

L

P

P

D

P

G

G

V

V

A

L

N

N

L

I

V

L

L

T

G

G

A

L

G
|
G

D

P

R

D

V

A

G
|
G

P
x
A

T

P

L

L

T

V

E

S

A

H

P

P

E

D

V

V

D

D

L

K

V

I

S

A

F

F

T
|
T

G
|
G

G
x
S

V

S

V

A

T
|
T

G

G

R

S

R

K

V

V

M

M

V

A

A

S

A

A

P

Q

T

L

V

V

K

K

K

P

V

V

A

T

L

L

E
|
E

L
|
L

G

G

K

K

N

S

P

P

N

I

V

V

I

V

F

F

A

E

D

D

A

V

D

D

L

I

D

D

A

K

A

V

I

V

D

E

N

W

A

T

L

I

T

F

A

G

V

C

F

F

L

W

D

T

S

N

G

G

Q

Q

V

I

C
x
A

S

S

A

A

G

T

A

S

R

R

L

L

V

L

V

V

E

H

D

E

T

S

V

I

H

A

D

A

Q

E

V

F

V

V

D

D

E

K

L

L

V

V

R

K

R

W

A

T

G

K

R

N

I

I

R

K

L

I

G

S

G

D

P

P

F

F

D

E

D

G

A

C

E

R

T

L

G

G

P

P

L

V

I

I

S

S

A

K

A

G

H

Q

R

Y

D

D

K

K

V

I

E

M

A

K

Y

F

V

I

A

S

A

T

G

A

I

K

A

S

E

E

G

G

A

A

T

T

L

I

R

L

V

Y

G

G

G

S

R

R

P

P

E

E

G

-

A

-

G

-

Y

-

A

-

G

H

L

L

A

K

E

K

G

G

F

Y

Y

Y

Y

I

L

E

P

P

T

T

I

I

L

V

D

T

D

D

C

I

S

S

A

T

D

S

M

M

S

Q

C

I

V

W

Q

K

E

E

E
|
E

S

V

F
|
F

G

G

P

P

V

V

L

L

T

C

V

V

E

K

R

T

F

F

T

S

G

S

E

E

D

D

A

-

D

-

A

-

R

-

E

-

A

E

A

A

V

I

S

A

I

L

A

A

N

N

D

D

T

T

V

E

Y

Y

G

G

L

L

A

A

G

A

A

A

V

V

W

F

T

S

S

N

D

D

A

L

G

E

R

R

A

C

E

E

R

R

V

I

A

T

S

K

R

A

L

L

R

E

H

V

G

G

T

A

I

V

W

W

I

V

N

N

D

C

Y

S

H

Q

P

P

Y
x
C

V

F

A

V

Q

Q

A

A

E

P

W
|
W

G

G

Y

I

K

K

Q

R

S

S

G

G

T

F

G

G

R

R

E
|
E

L

L

G

G

I

E

A

W

G

G

L

I

E

Q

E

N

Y

Y

R

L

E

N

T

I

K

K

H

Q

I

V

W

T

H

Q

N

D

T

I

R

S

P

D

A

E

R

P

A

W

G

G

W

W

F

Y

S

K

active site: N157 (= N150), K180 (= K173), E255 (= E248), A289 (≠ C282), E388 (= E387), E465 (= E470)
binding 3-aminopropan-1-ol: C448 (≠ Y453), W454 (= W459)
binding nicotinamide-adenine-dinucleotide: I153 (= I146), S154 (≠ T147), P155 (= P148), W156 (= W149), N157 (= N150), M162 (≠ Q155), K180 (= K173), S182 (= S175), E183 (= E176), G213 (= G206), G217 (= G210), A218 (≠ P211), T232 (= T225), G233 (= G226), S234 (≠ G227), T237 (= T230), E255 (= E248), L256 (= L249), A289 (≠ C282), E388 (= E387), F390 (= F389)

4o6rA Crystal structure of a putative aldehyde dehydrogenase from burkholderia cenocepacia
42% identity, 96% coverage: 3:488/506 of query aligns to 5:478/489 of 4o6rA

query
sites
4o6rA

H

Q

L

L

Y

F

I

I

D

D

G

G

T

R

W

F

R

V

D

D

A

A

A

V

D

D

G

R

A

G

T

T

R

I

D

D

I

V

H

L

C

N

P

P

A

H

D

D

G

G

H

S

H

V

V

I

V

T

T

K

V

I

S

A

E

A

G

A

G

T

E

A

Q

A

D

D

A

V

V

D

A

L

A

A

V

V

V

D

A

A

R

T

S

R

A

A

F

F

D

P

N

-

G

-

P

A

W

W

P

S

H

A

T

M

P

P

A

A

P

A

E

E

R

R

A

G

A

R

L

L

H

L

R

R

L

L

A

A

D

D

R

A

L

I

E

E

A

A

D

N

K

T

D

E

E

A

V

L

A

A

R

Q

L

L

E

E

S

S

L

L

D

D

T

T

G

G

K

H

R

P

F

I

V

R

E

D

S

S

Q

R

-

A

I

L

D

D

V

V

D

P

D

R

I

T

V

A

S

A

V

C

F

F

R

R

H

Y

F

F

A

G

S

G

L

M

A

A

Q

D

G

K

E

L

A

Q

G

G

R

S

V

V

-

I

-

P

V

V

D

D

A

T

G

G

M

F

P

L

G

N

V

Y

V

V

S

Q

R

R

V

A

V

-

H

-

E

-

P

P

I

I

G

G

V

V

C

V

T

G

L

Q

I
|
I

T
x
V

P

P

W

W

N
|
N

Y

F

P

P

L

L

L

M

Q

F

T

T

S

S

W

W

K

K

V

M

A

G

P

P

C

A

L

L

A

A

G

G

N

N

T

T

F

V

I

V

L

L

K
|
K

P

P

S

S

E

E

L

I

T

T

P

P

S

L

T

S

A

T

I

L

W

R

L

I

M

V

G

E

A

L

L

M

S

A

D

E

A

V

G

G

L

F

P

P

D

A

G

G

V

V

A

V

N

N

L

I

V

V

L

P

G

G

A

Y

G
|
G

D

H

R

T

V

A

G
|
G

P
x
Q

T

R

L

L

T

A

E

E

A

H

P

P

E

G

V

V

D

G

L

K

V

I

S

A

F
|
F

T

T

G
|
G

G
x
S

V

T

V

A

T
|
T

G

G

R

R

R
|
R

V

I

M

V

V

E

A

A

A

S

A

Q

P

G

T

N

V

L

K

K

K

R

V

V

A

Q

L

L

E
|
E

L

L

G

G

K

K

N

G

P

A

N

N

V

I

I

V

F

F

A

D

D

D

A

A

D

N

L

L

D

D

A

A

I

I

D

N

N

G

A

A

L

A

T

W

A

A

V

I

F

F

L

H

D

N

S

Q

G

G

Q

Q

V

A

C
|
C

S

I

A

A

G

G

A

S

R

R

L

L

V

V

V

L

E

H

D

E

T

R

V

I

H

A

D

D

Q

A

V

F

V

L

D

E

E

R

L

F

V

V

R

A

R

L

A

A

G

S

R

S

I

I

R

R

L

I

G

G

G

N

P

P

F

L

D

D

D

P

D

N

A

T

E

E

T

M

G

G

P

P

L

L

I

T

S

S

A

K

A

Q

H

H

R

L

D

D

K

R

V

V

E

L

A

S

Y

Y

V

V

A

D

A

V

G

A

I

R

A

E

E

Q

G

G

A

G

T

R

L

V

R

L

V

T

G

G

G

S

R

A

P

P

E

Q

G

D

A

-

G

-

Y

-

A

-

A

P

G

A

L

L

A

A

E

N

G

G

F

Y

Y

Y

Y

V

L

R

P

P

T

T

I

I

L

V

D

E

D

A

C

K

S

H

A

A

D

T

M

D

S

R

C

V

V

A

Q

Q

E

E

E
|
E

S

V

F

F

G

G

P

P

V

F

L

V

T

T

V

V

E

L

R

R

F

F

T

G

G

S

E

D

D

D

A

-

D

-

A

-

R

-

E

-

A

E

A

A

V

L

S

A

I

I

A

A

N

N

D

A

T

T

V

E

Y

Y

G

G

L

L

A

G

G

S

A

G

V

L

W

W

T

T

S

N

D

D

A

L

G

S

R

R

A

A

E

H

R

R

V

M

A

A

S

A

R

R

L

I

R

D

H

A

G

G

T

M

I

C

W

W

I

I

N

N

D

C

Y

Y

H

K

P

R

Y

V

V

N

A

P

Q

G

A

S

E

P

W

F

G

G

Y

V

K

G

Q

K

S

S

G

G

T

Y

G

G

R

R

E
|
E

L

M

G

G

I

F

A

E

G

A

L

M

E

H

E

D

Y

Y

R

T

E

E

T

A

K

R

H

S

I

V

W

W

H

V

N

N

active site: N150 (= N150), K173 (= K173), E248 (= E248), C282 (= C282), E383 (= E387), E460 (= E470)
binding adenosine monophosphate: I146 (= I146), V147 (≠ T147), K173 (= K173), G206 (= G206), G210 (= G210), Q211 (≠ P211), F224 (= F224), G226 (= G226), S227 (≠ G227), T230 (= T230), R233 (= R233)

8rwkA Cryoem structure of the central ald4 filament determined by filamentid (see paper)
38% identity, 95% coverage: 4:485/506 of query aligns to 23:489/495 of 8rwkA

query
sites
8rwkA

L

L

Y

F

I

I

D

N

G

N

T

K

W

F

R

V

D

P

A

S

A

K

D

Q

G

N

A

K

T

T

R

F

D

E

I

V

H

I

C

N

P

P

A

S

D

T

G

E

H

E

V

I

V

C

T

H

V

I

S

Y

E

E

G

G

G

R

E

E

Q

D

D

D

A

V

V

E

A

E

A

A

V

V

V

Q

A

A

R

D

S

R

A

A

F

F

D

S

N

N

G

G

P

S

W

W

P

N

H

G

T

I

P

D

A

P

P

I

E

D

R

R

A

G

A

K

L

A

L

L

H

Y

R

R

L

L

A

A

D

E

R

L

L

I

E

E

A

Q

D

D

K

K

D

D

E

V

V

I

A

A

R

S

L

I

E

E

S

T

L

L

D

D

T

N

G

G

K

K

R

A

F

I

V

S

E

S

S

S

Q

R

I

G

D

D

V

V

D

D

D

L

I

V

V

I

S

N

V

Y

F

L

R

K

H

S

F

S

A

A

S

G

L

F

A

A

Q

D

G

K

E

I

A

D

G

G

R

R

V

M

V

I

D

D

A

T

G

G

M

R

P

T

G

H

V

F

V

-

S

S

R

Y

V

T

V

K

H

R

E

Q

P

P

I

L

G

G

V

V

C

C

T

G

L

Q

I

I

T

I

P

P

W

W

N
|
N

Y

F

P

P

L

L

Q

M

T

W

S

A

W

W

K

K

V

I

A

A

P

P

C

A

L

L

A

V

A

T

G

G

N

N

T

T

F

V

I

V

L

L

K

K

P

T

S

A

E
|
E

L

S

T

T

P

P

S

L

T

S

A

A

I

L

W

Y

L

V

M

S

G

K

A

Y

L

I

S

P

D

Q

A

A

G

G

L

I

P

P

D

P

G

G

V

V

A

I

N

N

L

I

V

V

L

S

G

G

A

F

G
|
G

D

K

R

I

V

V

G
|
G

P

E

T

A

L

I

T

T

E

N

A

H

P

P

E

K

V

I

D

K

L

K

V

V

S

A

F
|
F

T

T

G

G

G
x
S

V

T

V

A

T
|
T

G

G

R

R

R

H

V

I

M

Y

V

Q

A

S

A

A

P

A

T

G

V

L

K

K

V

V

A

T

L

L

E

E

L

L

G

G

K

K

N

S

P

P

N

N

V

I

I

V

F

F

A

A

D

D

A

A

D

E

L

L

D

K

A

K

A

A

I

V

D

Q

N

N

A

I

L

I

T

L

A

G

V

I

F

Y

L

Y

D

N

S

S

G

G

Q

E

V

V

C
|
C

S

C

A

A

G

G

A

S

R

R

L

V

V

Y

V

V

E

E

D

E

T

S

V

I

H

Y

D

D

Q

K

V

F

V

I

D

E

E

E

L

F

V

K

R

A

A

S

G

E

R

S

I

I

R

K

L

V

G

G

G

D

P

P

F

F

D

D

D

E

D

S

A

T

E

F

T

Q

G

G

P

A

L

Q

I

T

S

S

A

Q

A

M

H

Q

R

L

D

N

K

K

V

I

E

L

A

K

Y

Y

V

V

A

D

A

I

G

G

I

K

A

N

E

E

G

G

A

A

T

T

L

L

R

I

V

T

G

G

G

E

R

R

P

L

E

G

G

S

A

K

G

G

Y

Y

A

-

G

-

L

-

A

-

E

-

G

-

F

-

Y

F

Y

I

L

K

P

P

T

T

I

V

L

F

D

G

D

D

C

V

S

K

A

E

D

D

M

M

S

R

C

I

V

V

Q

K

E

E

E
|
E

S

I

F

F

G

G

P

P

V

V

L

V

T

T

V

V

E

T

R

K

F

F

T

K

G

S

E

A

D

D

A

-

D

-

A

-

R

-

E

-

A

E

A

V

V

I

S

N

I

M

A

A

N

N

D

D

T

S

V

E

Y

Y

G

G

L

L

A

A

G

A

A

G

V

I

W

H

T

T

S

S

D

N

A

I

G

N

R

T

A

A

E

L

R

K

V

V

A

A

S

D

R

R

L

V

R

N

H

A

G

G

T

T

I

V

W

W

I

I

N

N

D

T

Y

Y

H

N

P

D

Y

F

V

H

A

H

Q

A

A

V

E

P

W

F

G

G

Y

F

K

N

Q

A

S

S

G

G

T

L

G

G

R

R

E

E

L

M

G

S

I

V

A

D

G

A

L

L

E

Q

E

N

Y

Y

R

L

E

Q

T

V

K

K

H

A

I

V

binding nadp nicotinamide-adenine-dinucleotide phosphate: N168 (= N150), E194 (= E176), G224 (= G206), G228 (= G210), F242 (= F224), S245 (≠ G227), T248 (= T230), C300 (= C282), E397 (= E387)

O24174 Betaine aldehyde dehydrogenase 1; OsBADH1; EC 1.2.1.8 from Oryza sativa subsp. japonica (Rice) (see paper)
40% identity, 98% coverage: 4:497/506 of query aligns to 12:499/505 of O24174

query
sites
O24174

L

L

Y

F

I

I

D

G

G

G

T

G

W

W

R

R

D

E

A

P

A

S

D

L

G

G

A

R

T

R

R

L

D

P

I

V

H

V

C

N

P

P

A

A

D

T

G

E

H

A

H

T

V

I

V

G

T

D

V

I

S

P

E

A

G

A

G

T

E

A

Q

E

D

D

A

V

V

E

A

L

A

A

V

V

V

S

A

A

R

R

S

D

A

A

F

F

-

G

-

R

D

D

N

G

G

G

P

R

-

H

W

W

P

S

H

R

T

A

P

P

A

G

P

A

E

V

R

R

A

A

A

K

L

Y

L

L

H

K

R

A

L

I

A

A

D

A

R

K

L

I

E

K

A

D

D

K

K

K

D

S

E

Y

V

L

A

A

R

L

L

L

E

E

S

T

L

L

D

D

T

S

G

G

K

K

R

P

F

L

V

D

E

E

S

A

Q

A

I

G

D

D

V

M

D

E

D

D

I

V

V

A

S

A

V

C

F

F

R

E

H

Y

F

Y

A

A

S

D

L

L

A

A

Q

E

G

A

E

L

A

D

G

G

R

K

V

Q

-

R

-

A

-

P

V

I

D

S

A

L

G

P

M

M

P

E

G

N

V

F

V

E

S

S

R

Y

V

V

V

L

H

K

E

E

P

P

I

I

G

G

V

V

C

V

T

G

L

L

I

I

T

T

P

P

W

W

N
|
N

Y

Y

P

P

L

L

Q

M

T

A

S

T

W
|
W

K

K

V

V

A

A

P

P

C

A

L

L

A

A

G

G

N

C

T

T

F

A

I

V

L

L

K

K

P

P

S

S

E

E

L

L

T

A

P

S

S

L

T

T

A

C

I

L

W

E

L

L

M

G

G

G

A

I

L

C

S

A

D

E

A

I

G

G

L

L

P

P

D

P

G

G

V

V

A

L

N

N

L

I

V

I

L

T

G

G

A

L

G

G

D

T

R

E

V

A

G

G

P

A

T

P

L

L

T

A

E

S

A

H

P

P

E

H

V

V

D

D

L

K

V

I

S

A

F

F

T

T

G

G

G

S

V

T

V

E

T

T

G

G

R

K

R

R

V

I

M

M

V

I

A

T

A

A

A

S

P

Q

T

M

V

V

K

K

K

P

V

V

A

S

L

L

E

E

L

L

G

G

K

K

N

S

P

P

N

L

V

I

I

V

F

F

A

D

D

D

A

V

D

D

L

I

D

D

A

K

A

A

I

V

D

E

N

W

A

A

L

M

T

F

A

G

V

C

F

F

L

A

D

N

S

A

G

G

Q

Q

V

V

C

C

S

S

A

A

G

T

A

S

R

R

L

L

V

L

E

H

D

E

T

K

V

I

H

A

D

K

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R

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F

V

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D

D

E

R

L

L

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V

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A

R

W

A

A

G

K

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I

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F

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E

D

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T

L

G

G

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I

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S

A

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A

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R

Y

D

Q

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K

V

I

E

M

A

K

Y

F

V

I

A

S

A

T

G

A

I

R

A

C

E

E

G

G

A

A

T

T

L

I

R

L

V

Y

G

G

G

A

R

R

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P

E

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G

-

A

-

G

-

Y

-

A

-

G

H

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L

A

K

E

R

G

G

F

F

Y

F

Y

I

L

E

P

P

T

T

I

I

L

I

D

T

D

N

C

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S

A

T

D

S

M

M

S

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W

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E

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F

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G

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P

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V

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I

T

C

V

V

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K

R

E

F

F

T

R

G

T

E

E

D

-

A

-

D

-

A

-

R

R

E

E

E

-

A

-

A

A

V

V

S

E

I

L

A

A

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N

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D

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T

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H

Y

Y

G

G

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A

A

G

G

A

A

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N

D

D

A

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A

C

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R

A

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W

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N

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Y

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H

Q

P

P

Y

C

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F

A

V

Q

Q

A

A

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W

W

G

G

Y

N

K

K

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G

G

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F

G

G

R

R

E

E

L

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G

I

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A

W

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G

L

L

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Y

Y

R

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G

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Y

N164 (= N150) mutation to A: Slightly reduced affinity for NAD, 6-fold enhanced affinity for both gamma-4-aminobutyraldehyde (GAB-ald) and betaine aldehyde (Bet-ald), but 2-fold decrease in catalytic efficiency.
W172 (= W158) mutation to A: Slightly reduced affinity for NAD, enhanced affinity for both betaine aldehyde (Bet-ald) (10-fold) and gamma-4-aminobutyraldehyde (GAB-ald) (2-fold).; mutation to F: Slightly reduced affinity for NAD, but 6-fold enhanced affinity for both gamma-4-aminobutyraldehyde (GAB-ald) and betaine aldehyde (Bet-ald) and 2-fold increase in catalytic efficiency towards GAB-ald.

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)
39% identity, 95% coverage: 3:485/506 of query aligns to 39:509/518 of O94788

query
sites
O94788

H

K

L

I

Y

F

I

I

D

N

G

N

T

E

W

W

R

Q

D

N

A

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A
x
E

D

S

G

G

A

R

T

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R

F

D

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I

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Y

C

N

P

P

A

A

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G

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E

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E

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A

G

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E

K

Q

A

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D

A

I

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D

A

K

A

A

V

V

V

Q

A

A

R

R

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L

A

A

F

F

D

S

N

L

G

G

P

S

-

V

W

W

P

R

H

R

T

M

P

D

A

A

P

S

E

E

R

R

A

G

A

R

L

L

H

D

R

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L

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A
|
A

D

D

R

L

L

V

E

E

A

R

D

D

K

R

D

A

E

V

V

L

A

A

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M

E

E

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S

L

L

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N

T

G

G

G

K

K

R

P

F

F

V

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E

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A

-

F

Q

Y

I

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D

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L

D

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D

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I

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V

I

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F

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F

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A

A

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-

H

H

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G

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C

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x
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P

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W

N

N

Y

F

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P

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L

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M

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F

S

A

W

W

K

K

V

I

A

A

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P

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A

L

L

A

C

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G

N

N

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|
K

P
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P

S
x
A

E
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E

L

Q

T

T

P

P

S

L

T

S

A

A

I

L

W

Y

L

M

M

G

G

A

A

L

L

I

S

K

D

E

A

A

G

G

L

F

P

P

D

P

G

G

V

V

A

I

N

N

L

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L

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G

G

A

Y

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D

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A

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D

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x
S

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x
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x
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G

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A

A

A

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-

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K

K

R

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V

A

T

L

L

E

E

L

L

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G

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K

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S

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A

A

D

D

A

A

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D

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Y

A

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C
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C

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x
R

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A

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-

R

-

P

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A

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Y

-

A

-

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L

-

A

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E

K

G

G

F

F

Y

F

Y

I

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T

I

V

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F

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M

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-

D

-

A

-

R

-

E

-

A

E

A

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x
E

I

R

A

A

N

N

D

N

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D

Y

F

G

G

L

L

A

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A

A

A

V

V

W

F

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S

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D

D

A

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K

A

A

E

L

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x
S

S

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A

L

M

R

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A

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G

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T

I

V

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W

I

I

N

N

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C

Y

Y

H

N

P

A

Y

L

V

N

A

A

Q

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A

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E

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W

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G

G

Y

F

K

K

Q

M

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S

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E50 (≠ A14) to G: in dbSNP:rs34266719
A110 (= A73) to V: in dbSNP:rs35365164
Q182 (≠ L145) to K: in DIH4; decreased retinoic acid biosynthetic process
IPW 184:186 (≠ TPW 147:149) binding NAD(+)
KPAE 210:213 (≠ KPSE 173:176) binding NAD(+)
STE 264:266 (≠ GVV 227:229) binding NAD(+)
C320 (= C282) active site, Nucleophile
R347 (≠ I309) to H: in DIH4; decreased expression; dbSNP:rs141245344
V348 (≠ R310) to I: in dbSNP:rs4646626
KQYNK 366:370 (≠ AHRDK 328:332) binding NAD(+)
A383 (= A345) to T: in DIH4; uncertain significance; dbSNP:rs749124508
E417 (= E387) binding NAD(+)
E436 (≠ S412) to K: in dbSNP:rs34744827
S461 (≠ A437) to Y: in DIH4; decreased retinoic acid biosynthetic process

4go4A Crystal structure of pnpe in complex with nicotinamide adenine dinucleotide
41% identity, 96% coverage: 3:489/506 of query aligns to 4:477/487 of 4go4A

query
sites
4go4A

H

Q

L

L

Y

Y

I

I

D

D

G

G

T

R

W

F

R

V

D

D

A

A

A

V

D

A

G

G

A

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D

D

I

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A

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A

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A

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A

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E

E

A

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A

D

D

A

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V

D

A

L

A

A

V

V

V

A

A

A

R

K

S

R

A

A

F

F

D

P

N

-

G

-

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A

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W

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S

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A

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L

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G

A

A

P

A

E

E

R

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A

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A

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H

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L

L

A

A

D

D

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I

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E

A

E

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C

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S

D

E

E

E

V

L

A

A

R

Q

L

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E

E

S

S

L

L

D

N

T

T

G

G

K

H

R

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F

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V

R

E

D

S

S

Q

R

-

G

I

L

D

D

V

V

D

P

D

R

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A

S

A

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C

F

F

R

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H

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F

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A

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S

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L

M

A

A

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K

E

I

A

E

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G

R

S

V

V

-

I

-

P

V

V

D

D

A

A

G

G

M

F

P

L

G

N

V

Y

V

V

S

Q

R

R

V

-

H

-

E

K

P

P

I

I

G

G

V

V

C

V

T

A

L

Q

I
|
I

T
x
V

P

P

W
|
W

N
|
N

Y

F

P

P

L

L

L

M

Q
x
F

T

T

S

S

W

W

K

K

V

M

A

G

P

P

C

A

L

L

A

A

G

G

N

N

T

T

F

I

I

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L

I

K
|
K

P

P

S

S

E

E

L

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T

T

P

P

S

L

T

S

A

T

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L

W

R

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V

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E

A

L

L

M

S

T

D

E

A

V

G

G

L

F

P

P

D

K

G

G

V

V

A

V

N

N

L

V

V

V

L

P

G

G

A

Y

G
|
G

D

H

R

T

V

A

G
|
G

P
x
Q

T

A

L

L

T

A

E

E

A

H

P

L

E

D

V

V

D

G

L

K

V

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A

F
|
F

T
|
T

G
|
G

G
x
S

V

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V

A

T
|
T

G

G

R

R

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M

V

V

E

A

A

A

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A

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V

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K

K

K

R

V

I

A

Q

L

L

E
|
E

L

L

G
|
G

G

G

K

K

N

G

P

A

N

N

V

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I

V

F

F

A

E

D

D

A

A

D

N

L

I

D

E

A

A

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N

G

A

A

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A

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W

A

A

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F

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G

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C

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A

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G

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V

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T

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F

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A

R

L

A

A

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K

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L

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G

G

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D

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D

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A

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D

K

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E

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A

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Y

Y

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A

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A

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A

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G

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A

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L

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A

G

G

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K

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A

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P

E

D

G

D

A

-

G

-

Y

-

A

-

A

K

G

A

L

L

A

A

E

N

G

G

F

F

Y

Y

Y

V

L

E

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P

T

T

I

V

L

V

D

E

D

A

C

K

S

P

A

Q

D

D

M

R

S

V

C

C

V

-

Q

Q

E

E

E
|
E

S

V

F
|
F

G

G

P

P

V

F

L

V

T

T

V

V

E

V

R

R

F

F

T

S

G

S

E

-

D

-

A

-

D

-

A

-

R

-

E

D

E

E

A

E

A

A

V

L

S

A

I

I

A

A

N

N

D

N

T

T

V

E

Y

Y

G

G

L

L

A

G

G

S

A

G

V

L

W

W

T

T

S

Q

D

N

A

L

G

A

R

R

A

A

E

H

R

K

V

M

A

A

S

H

R

A

L

I

R

H

H

A

G

G

T

M

I

C

W

W

I

I

N

N

D

C

Y

Y

H

K

P

R

Y

V

V

S

A

P

Q

G

A

S

E

P

W

F

G

G

Y

V

K

G

Q

Q

S

S

G

G

T

Y

G

G

R

R

E
|
E

L

M

G

G

I

F

A

E

G

A

L

I

E

H

E

D

Y

Y

R

T

E

E

T

A

K

R

H

S

I

V

W

W

H

V

N

N

T

V

active site: N149 (= N150), K172 (= K173), E247 (= E248), C281 (= C282), E381 (= E387), E458 (= E470)
binding nicotinamide-adenine-dinucleotide: I145 (= I146), V146 (≠ T147), W148 (= W149), N149 (= N150), F154 (≠ Q155), K172 (= K173), G205 (= G206), G209 (= G210), Q210 (≠ P211), F223 (= F224), T224 (= T225), G225 (= G226), S226 (≠ G227), T229 (= T230), E247 (= E248), G249 (= G250), C281 (= C282), E381 (= E387), F383 (= F389)

6b5hA Aldh1a2 liganded with NAD and 1-(4-cyanophenyl)-n-(3-fluorophenyl)-3- [4-(methylsulfonyl)phenyl]-1h-pyrazole-4-carboxamide (compound cm121) (see paper)
39% identity, 95% coverage: 3:485/506 of query aligns to 13:483/492 of 6b5hA

query
sites
6b5hA

H

K

L

I

Y

F

I

I

D

N

G

N

T

E

W

W

R

Q

D

N

A

S

A

E

D

S

G

G

A

R

T

V

R

F

D

P

I

V

H

Y

C

N

P

P

A

A

D

T

G

G

H

E

H

Q

V

V

V

C

T

E

V

V

S

Q

E

E

G

A

G

D

E

K

Q

A

D

D

A

I

V

D

A

K

A

A

V

V

V

Q

A

A

R

R

S

L

A

A

F

F

D

S

N

L

G

G

P

S

-

V

W

W

P

R

H

R

T

M

P

D

A

A

P

S

E

E

R

R

A

G

A

R

L

L

H

D

R

K

L

L

A

A

D

D

R

L

L

V

E

E

A

R

D

D

K

R

D

A

E

V

V

L

A

A

R

T

L

M

E

E

S

S

L

L

D

N

T

G

G

G

K

K

R

P

F

F

V

L

E

Q

S

A

-

F

Q

Y

I
x
V

D

D

V

L

D

Q

D
x
G

I

V

V

I

S

K

V

T

F

F

R

R

H

Y

F

Y

A

A

S

G

L

W

A

A

Q

D

G

K

E

I

A

H

G

G

R

M

V

T

V

I

D

P

A

V

-

D

G

G

M

D

P

Y

G

F

V

T

V

F

S

T

R

R

V

-

H

H

E

E

P

P

I

I

G

G

V

V

C

C

T

G

L

Q

I
|
I

T
x
I

P

P

W
|
W

N
|
N

Y
x
F

P

P

L

L

Q

M

T

F

S

A

W
|
W

K

K

V

I

A

A

P

P

C

A

L

L

A

C

G

G

N

N

T

T

F

V

I

V

L

I

K
|
K

P

P

S

A

E

E

L

Q

T

T

P

P

S

L

T

S

A

A

I

L

W

Y

L

M

M

G

G

A

A

L

L

I

S

K

D

E

A

A

G

G

L

F

P

P

D

P

G

G

V

V

A

I

N

N

L

I

V

L

L

P

G

G

A

Y

G
|
G

D

P

R

T

V

A

G
|
G

P

A

T

A

L

I

T

A

E

S

A

H

P

I

E

G

V

I

D

D

L

K

V

I

S

A

F
|
F

T
|
T

G
|
G

G
x
S

V

T

V

E

T
x
V

G

G

R

K

R

L

V

I

M

Q

V

E

A

A

A

G

-

R

P

S

T

N

V

L

K

K

K

R

V

V

A

T

L

L

E
|
E

L
|
L

G

G

K

K

N

S

P

P

N

N

V

I

I

I

F

F

A

A

D

D

A

A

D

D

L

L

D

D

A

Y

A

A

I

V

D

E

N

Q

A

A

L

H

T
x
Q

A

G

V

V

F

F

L
x
F

D

N

S

Q

G

G

Q

Q

V

C

C
|
C

S
x
T

A

A

G

G

A

S

R

R

L

I

V

F

V

V

E

E

D

E

T

S

V

I

H

Y

D

E

Q

E

V

F

V

V

D

R

E

R

L

S

V

V

R

E

R

R

A

A

G

K

R

R

I

R

R

V

L

V

G

G

G

S

P

P

F

F

D

D

D

P

D

T

A

T

E

E

T

Q

G

G

P

P

L

Q

I

I

S

D

A

K

H

Q

R

Y

D

N

K

K

V

I

E

L

A

E

Y

L

V

I

A

Q

A

S

G

G

I

V

A

A

E

E

G

G

A

A

T

K

L

L

R

E

V

C

G

G

G

-

R

-

P

-

E

K

G

G

A

L

G

G

Y

-

A

-

G

-

L

-

A

R

E

K

G

G

F

F

Y

F

Y

I

L

E

P

P

T

T

I

V

L

F

D

S

D

N

C

V

S

T

A

D

D

D

M

M

S

R

C

I

V

A

Q

K

E

E

S

I

F
|
F

G

G

P

P

V

V

L

Q

T

E

V

I

E

L

R

R

F

F

T

K

G

T

E

M

D

D

A

-

D

-

A

-

R

-

E

-

A

E

A

V

V

I

S

E

I

R

A

A

N

N

D

N

T

S

V

D

Y

F

G

G

L

L

A

V

G

A

A

A

V

V

W

F

T

T

S

N

D

D

A

I

G

N

R

K

A

A

E

L

R

T

V

V

A

S

S

S

R

A

L

M

R

Q

H

A

G

G

T

T

I

V

W

W

I

I

N

N

D

C

Y

Y

H
x
N

P

A

Y
x
L

V
x
N

A

A

Q

Q

A

S

E

P

W
x
F

G

G

Y

F

K

K

Q

M

S

S

G

G

T

N

G

G

R

R

E
|
E

L

M

G

G

I

E

A

F

G

G

L

L

E

R

E

E

Y

Y

R

S

E

E

T

V

K

K

H

T

I

V

active site: N161 (= N150), E260 (= E248), C294 (= C282), E468 (= E470)
binding 1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide: V112 (≠ I100), G116 (≠ D104), F162 (≠ Y151), W169 (= W158), Q284 (≠ T272), F288 (≠ L276), T295 (≠ S283), N449 (≠ H451), L451 (≠ Y453), N452 (≠ V454), F457 (≠ W459)
binding nicotinamide-adenine-dinucleotide: I157 (= I146), I158 (≠ T147), W160 (= W149), N161 (= N150), K184 (= K173), G217 (= G206), G221 (= G210), F235 (= F224), T236 (= T225), G237 (= G226), S238 (≠ G227), V241 (≠ T230), E260 (= E248), L261 (= L249), C294 (= C282), F393 (= F389)

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)
39% identity, 95% coverage: 3:485/506 of query aligns to 13:483/492 of 6b5gA

query
sites
6b5gA

H

K

L

I

Y

F

I

I

D

N

G

N

T

E

W

W

R

Q

D

N

A

S

A

E

D

S

G

G

A

R

T

V

R

F

D

P

I

V

H

Y

C

N

P

P

A

A

D

T

G

G

H

E

H

Q

V

V

V

C

T

E

V

V

S

Q

E

E

G

A

G

D

E

K

Q

A

D

D

A

I

V

D

A

K

A

A

V

V

V

Q

A

A

R

R

S

L

A

A

F

F

D

S

N

L

G

G

P

S

-

V

W

W

P

R

H

R

T

M

P

D

A

A

P

S

E

E

R

R

A

G

A

R

L

L

H

D

R

K

L

L

A

A

D

D

R

L

L

V

E

E

A

R

D

D

K

R

D

A

E

V

V

L

A

A

R

T

L

M

E

E

S

S

L

L

D

N

T

G

G

G

K

K

R

P

F

F

V

L

E

Q

S

A

-

F

Q

Y

I

V

D

D

V

L

D

Q

D

G

I

V

V

I

S

K

V

T

F

F

R

R

H

Y

F

Y

A

A

S

G

L

W

A

A

Q

D

G

K

E

I

A

H

G

G

R

M

V

T

V

I

D

P

A

V

-

D

G

G

M

D

P

Y

G

F

V

T

V

F

S

T

R

R

V

-

H

H

E

E

P

P

I

I

G

G

V

V

C

C

T

G

L

Q

I
|
I

T
x
I

P
|
P

W
|
W

N
|
N

Y
x
F

P

P

L

L

L
|
L

Q
x
M

T

F

S

A

W
|
W

K

K

V

I

A

A

P

P

C

A

L

L

A

C

G

G

N

N

T

T

F

V

I

V

L

I

K
|
K

P

P

S

A

E
|
E

L

Q

T

T

P

P

S

L

T

S

A

A

I

L

W

Y

L

M

M

G

G

A

A

L

L

I

S

K

D

E

A

A

G

G

L

F

P

P

D

P

G

G

V

V

A

I

N

N

L

I

V

L

L

P

G

G

A

Y

G
|
G

D

P

R

T

V

A

G
|
G

P

A

T

A

L

I

T

A

E

S

A

H

P

I

E

G

V

I

D

D

L

K

V

I

S

A

F
|
F

T
|
T

G
|
G

G
x
S

V

T

V

E

T
x
V

G

G

R

K

R

L

V

I

M

Q

V

E

A

A

A

G

-

R

P

S

T

N

V

L

K

K

K

R

V

V

A

T

L

L

E
|
E

L
|
L

G

G

K

K

N

S

P

P

N

N

V

I

I

I

F

F

A

A

D

D

A

A

D

D

L

L

D

D

A

Y

A

A

I

V

D

E

N

Q

A

A

L

H

T

Q

A

G

V

V

F

F

L
x
F

D

N

S

Q

G

G

Q

Q

V
x
C

C
|
C

S
x
T

A

A

G

G

A

S

R

R

L

I

V

F

V

V

E

E

D

E

T

S

V

I

H

Y

D

E

Q

E

V

F

V

V

D

R

E

R

L

S

V

V

R

E

R

R

A

A

G

K

R

R

I

R

R

V

L

V

G

G

G

S

P

P

F

F

D

D

D

P

D

T

A

T

E

E

T

Q

G

G

P

P

L

Q

I

I

S

D

A

K

H

Q

R

Y

D

N

K

K

V

I

E

L

A

E

Y

L

V

I

A

Q

A

S

G

G

I

V

A

A

E

E

G

G

A

A

T

K

L

L

R

E

V

C

G

G

G

-

R

-

P

-

E

K

G

G

A

L

G

G

Y

-

A

-

G

-

L

-

A

R

E

K

G

G

F

F

Y

F

Y

I

L

E

P

P

T

T

I

V

L

F

D

S

D

N

C

V

S

T

A

D

D

D

M

M

S

R

C

I

V

A

Q

K

E

E

E
|
E

S

I

F
|
F

G

G

P

P

V

V

L

Q

T

E

V

I

E

L

R

R

F

F

T

K

G

T

E

M

D

D

A

-

D

-

A

-

R

-

E

-

A

E

A

V

V

I

S

E

I

R

A

A

N

N

D

N

T

S

V

D

Y

F

G

G

L

L

A

V

G

A

A

A

V

V

W

F

T

T

S

N

D

D

A

I

G

N

R

K

A

A

E

L

R

T

V

V

A

S

S

S

R

A

L

M

R

Q

H

A

G

G

T

T

I

V

W

W

I

I

N

N

D

C

Y

Y

H
x
N

P

A

Y
x
L

V

N

A

A

Q

Q

A

S

E

P

W

F

G

G

Y

F

K

K

Q

M

S

S

G

G

T

N

G

G

R

R

E
|
E

L

M

G

G

I

E

A

F

G

G

L

L

E

R

E

E

Y

Y

R

S

E

E

T

V

K

K

H

T

I

V

active site: N161 (= N150), E260 (= E248), C294 (= C282), E468 (= E470)
binding (3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone: F162 (≠ Y151), L165 (= L154), W169 (= W158), F288 (≠ L276), C293 (≠ V281), C294 (= C282), T295 (≠ S283), N449 (≠ H451), L451 (≠ Y453)
binding nicotinamide-adenine-dinucleotide: I157 (= I146), I158 (≠ T147), P159 (= P148), W160 (= W149), N161 (= N150), M166 (≠ Q155), K184 (= K173), E187 (= E176), G217 (= G206), G221 (= G210), F235 (= F224), T236 (= T225), G237 (= G226), S238 (≠ G227), V241 (≠ T230), E260 (= E248), L261 (= L249), C294 (= C282), E391 (= E387), F393 (= F389)

6aljA Aldh1a2 liganded with NAD and compound win18,446 (see paper)
39% identity, 95% coverage: 3:485/506 of query aligns to 13:483/492 of 6aljA

query
sites
6aljA

H

K

L

I

Y

F

I

I

D

N

G

N

T

E

W

W

R

Q

D

N

A

S

A

E

D

S

G

G

A

R

T

V

R

F

D

P

I

V

H

Y

C

N

P

P

A

A

D

T

G

G

H

E

H

Q

V

V

V

C

T

E

V

V

S

Q

E

E

G

A

G

D

E

K

Q

A

D

D

A

I

V

D

A

K

A

A

V

V

V

Q

A

A

R

R

S

L

A

A

F

F

D

S

N

L

G

G

P

S

-

V

W

W

P

R

H

R

T

M

P

D

A

A

P

S

E

E

R

R

A

G

A

R

L

L

H

D

R

K

L

L

A

A

D

D

R

L

L

V

E

E

A

R

D

D

K

R

D

A

E

V

V

L

A

A

R

T

L

M

E

E

S

S

L

L

D

N

T

G

G

G

K

K

R

P

F

F

V

L

E

Q

S

A

-

F

Q

Y

I

V

D

D

V

L

D

Q

D
x
G

I

V

V

I

S

K

V

T

F

F

R

R

H

Y

F

Y

A

A

S

G

L

W

A

A

Q

D

G

K

E

I

A

H

G

G

R

M

V

T

V

I

D

P

A

V

-

D

G

G

M

D

P

Y

G

F

V

T

V

F

S

T

R

R

V

-

H

H

E

E

P

P

I

I

G

G

V

V

C

C

T

G

L

Q

I
|
I

T
x
I

P
|
P

W
|
W

N
|
N

Y
x
F

P

P

L

L

L
|
L

Q
x
M

T

F

S

A

W
|
W

K

K

V

I

A

A

P

P

C

A

L

L

A

C

G

G

N

N

T

T

F

V

I

V

L

I

K
|
K

P

P

S

A

E
|
E

L

Q

T

T

P

P

S

L

T

S

A

A

I

L

W

Y

L

M

M

G

G

A

A

L

L

I

S

K

D

E

A

A

G

G

L

F

P

P

D

P

G

G

V

V

A

I

N

N

L

I

V

L

L

P

G

G

A

Y

G
|
G

D

P

R

T

V

A

G
|
G

P

A

T

A

L

I

T

A

E

S

A

H

P

I

E

G

V

I

D

D

L

K

V

I

S

A

F
|
F

T

T

G
|
G

G
x
S

V

T

V

E

T
x
V

G

G

R

K

R

L

V

I

M

Q

V

E

A

A

A

G

-

R

P

S

T

N

V

L

K

K

K

R

V

V

A

T

L

L

E
|
E

L

L

G

G

K

K

N

S

P

P

N

N

V

I

I

I

F

F

A

A

D

D

A

A

D

D

L

L

D

D

A

Y

A

A

I

V

D

E

N

Q

A

A

L

H

T

Q

A

G

V

V

F

F

L

F

D

N

S

Q

G

G

Q

Q

V
x
C

C
|
C

S

T

A

A

G

G

A

S

R

R

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active site: N161 (= N150), E260 (= E248), C294 (= C282), E468 (= E470)
binding N,N'-(octane-1,8-diyl)bis(2,2-dichloroacetamide): G116 (≠ D104), F162 (≠ Y151), L165 (= L154), M166 (≠ Q155), W169 (= W158), E260 (= E248), C293 (≠ V281), C294 (= C282), L451 (≠ Y453), N452 (≠ V454), A453 (= A455)
binding nicotinamide-adenine-dinucleotide: I157 (= I146), I158 (≠ T147), P159 (= P148), W160 (= W149), N161 (= N150), K184 (= K173), E187 (= E176), G217 (= G206), G221 (= G210), F235 (= F224), G237 (= G226), S238 (≠ G227), V241 (≠ T230), Q341 (≠ H329), K344 (= K332), E391 (= E387), F393 (= F389)

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)
39% identity, 95% coverage: 3:485/506 of query aligns to 39:509/518 of Q63639

query
sites
Q63639

H

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IPW 184:186 (≠ TPW 147:149) binding NAD(+)
KPAE 210:213 (≠ KPSE 173:176) binding NAD(+)

4fr8C Crystal structure of human aldehyde dehydrogenase-2 in complex with nitroglycerin (see paper)
40% identity, 95% coverage: 3:485/506 of query aligns to 17:487/496 of 4fr8C

query
sites
4fr8C

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active site: N165 (= N150), K188 (= K173), Q264 (≠ E248), C298 (= C282), E395 (= E387), E472 (= E470)
binding nicotinamide-adenine-dinucleotide: I161 (= I146), I162 (≠ T147), W164 (= W149), K188 (= K173), G221 (= G206), G225 (= G210), A226 (≠ P211), F239 (= F224), G241 (= G226), S242 (≠ G227), I245 (≠ T230), Q345 (≠ H329), E395 (= E387), F397 (= F389)

P05091 Aldehyde dehydrogenase, mitochondrial; ALDH class 2; ALDH-E2; ALDHI; EC 1.2.1.3 from Homo sapiens (Human) (see 5 papers)
40% identity, 95% coverage: 3:485/506 of query aligns to 38:508/517 of P05091

query
sites
P05091

H

Q

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E

E

S

T

L

L

D

D

T

N

G

G

K

K

R

P

F

Y

V

V

E

I

S

S

Q

Y

-

L

I

V

D

D

V

L

D

D

D

M

I

V

V

L

S

K

V

C

F

L

R

R

H

Y

F

Y

A

A

S

G

L

W

A

A

Q

D

G

K

E

Y

A

H

G

G

R

K

V

T

V

I

D

P

A

I

G

D

M

-

P

G

G

D

V

F

S

S

R

Y

V

T

V

R

H

H

E

E

P

P

I

V

G

G

V

V

C

C

T

G

L

Q

I

I

T

I

P

P

W

W

N

N

Y

F

P

P

L

L

Q

M

T

Q

S

A

W

W

K

K

V

L

A

G

P

P

C

A

L

L

A

A

A

T

G

G

N

N

T

V

F

V

I

V

L

M

K

K

P

V

S

A

E

E

L

Q

T

T

P

P

S

L

T

T

A

A

I

L

W

Y

L

V

M

A

G

N

A

L

L

I

S

K

D

E

A

A

G

G

L

F

P

P

D

P

G

G

V

V

A

V

N

N

L

I

V

V

L

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G

G

A

F

G

G

D

P

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A

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G

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V

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V

I

M

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A

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G

A

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L

K

K

K

R

V

V

A

T

L

L

E

E

L

L

G

G

K

K

N

S

P

P

N

N

V

I

I

I

F

M

A

S

D

D

A

A

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D

L

M

D

D

A

W

A

A

I

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D

E

N

Q

A

A

L

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T

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A

A

V

L

F

F

L

F

D

N

S

Q

G

G

Q

Q

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C

C

C

S

C

A

A

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G

A

S

R

R

L

T

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F

V

V

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Q

D

E

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D

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I

H

Y

D

D

Q

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V

F

V

V

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x
E

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L

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V

R

A

R

R

A

A

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K

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F

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D

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K

A

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G

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P

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A

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A

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H

Q

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D

K

K

K

V

I

E

L

A

G

Y

Y

V

I

A

N

A

T

G

G

I

K

A

Q

E

E

G

G

A

A

T

K

L

L

R

L

V

C

G

G

R

I

P

A

E

A

G

D

A

R

G

G

Y

Y

A

-

G

-

L

-

A

-

E

-

G

-

F

-

Y

F

Y

I

L

Q

P

P

T

T

I

V

L

F

D

G

D

D

C

V

S

Q

A

D

D

G

M

M

S

T

C

I

V

A

Q

K

E

E

S

I

F

F

G

G

P

P

V

V

L

M

T

Q

V

I

E

L

R

K

F

F

T

K

G

-

E

-

D

-

A

-

D

-

A

-

R

T

E

I

E

E

A

E

A

V

V

V

S

G

I

R

A

A

N

N

D

N

T

S

V

T

Y

Y

G

G

L

L

A

A

G

A

A

A

V

V

W

F

T

T

S

K

D

D

A

L

G

D

R

K

A

A

E

N

R

Y

V

L

A

S

S

Q

R

A

L

L

R

Q

H

A

G

G

T

T

I

V

W

W

I

V

N

N

D

C

Y

Y

H

D

P

V

Y

F

V

G

A

A

Q

Q

A

S

E

P

W

F

G

G

Y

Y

K

K

Q

M

S

S

G

G

T

S

G

G

R

R

E

E

L

L

G

G

I
x
E

A

Y

G

G

L

L

E

Q

E

A

Y

Y

R

T

E
|
E

T

V

K

K

H

T

I

V

E337 (≠ D300) to V: in dbSNP:rs1062136
E496 (≠ I473) to K: in allele ALDH2*3; dbSNP:rs769724893
E504 (= E481) to K: in AMEDS; allele ALDH2*2; drastic reduction of enzyme activity; dbSNP:rs671

Sites not aligning to the query:

9:24 SIFI-degron

4fr8A Crystal structure of human aldehyde dehydrogenase-2 in complex with nitroglycerin (see paper)
40% identity, 95% coverage: 3:485/506 of query aligns to 14:484/493 of 4fr8A

query
sites
4fr8A

H

Q

L

I

Y

F

I

I

D

N

G

N

T

E

W

W

R

H

D

D

A

A

A

V

D

S

G

R

A

K

T

T

R

F

D

P

I

T

H

V

C

N

P

P

A

S

D

T

G

G

H

E

H

V

V

I

V

C

T

Q

V

V

S

A

E

E

G

G

G

D

E

K

Q

E

D

D

A

V

V

D

A

K

A

A

V

V

V

K

A

A

R

R

S

A

A

A

F

F

D

Q

N

L

G

G

-

S

P

P

W

W

P

R

H

R

T

M

P

D

A

A

P

S

E

H

R

R

A

G

A

R

L

L

H

N

R

R

L

L

A

A

D

D

R

L

L

I

E

E

A

R

D

D

K

R

D

T

E

Y

V

L

A

A

R

A

L

L

E

E

S

T

L

L

D

D

T

N

G

G

K

K

R

P

F

Y

V

V

E

I

S

S

Q

Y

-

L

I

V

D

D

V

L

D

D

D

M

I

V

V

L

S

K

V

C

F

L

R

R

H

Y

F

Y

A

A

S

G

L

W

A

A

Q

D

G

K

E

Y

A

H

G

G

R

K

V

T

V

I

D

P

A

I

G

D

M

-

P

G

G

D

V

F

S

S

R

Y

V

T

V

R

H

H

E

E

P

P

I

V

G

G

V

V

C

C

T

G

L

Q

I
|
I

T
x
I

P

P

W
|
W

N
|
N

Y
x
F

P

P

L

L

L
|
L

Q

M

T

Q

S

A

W
|
W

K

K

V

L

A

G

P

P

C

A

L

L

A

A

A

T

G

G

N

N

T

V

F

V

I

V

L

M

K
|
K

P

V

S

A

E

E

L

Q

T

T

P

P

S

L

T

T

A

A

I

L

W

Y

L

V

M

A

G

N

A

L

L

I

S

K

D

E

A

A

G

G

L

F

P

P

D

P

G

G

V

V

A

V

N

N

L

I

V

V

L

P

G

G

A

F

G
|
G

D

P

R

T

V

A

G
|
G

P
x
A

T

A

L

I

T

A

E

S

A

H

P

E

E

D

V

V

D

D

L

K

V

V

S

A

F
|
F

T

T

G
|
G

G
x
S

V

T

V

E

T
x
I

G

G

R

R

R

V

V

I

M

Q

V

V

A

A

-

G

A

S

P

S

T

N

V

L

K

K

K

R

V

V

A

T

L

L

E
x
Q

L

L

G

G

K

K

N

S

P

P

N

N

V

I

I

I

F

M

A

S

D

D

A

A

D

D

L

M

D

D

A

W

A

A

I

V

D

E

N

Q

A

A

L

H

T

F

A

A

V

L

F

F

L
x
F

D

N

S

Q

G

G

Q

Q

V
x
S

C
|
C

S

S

A

A

G

G

A

S

R

R

L

T

V

F

V

V

E

Q

D

E

T

D

V

I

H

Y

D

D

Q

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F

V

V

D

E

E

R

L

S

V

V

R

A

R

R

A

A

G

K

R

S

I

R

R

V

L

V

G

G

G

N

P

P

F

F

D

D

D

S

D

K

A

T

E

E

T

Q

G

G

P

P

L

Q

I

V

S

D

A

E

A

T

H
x
Q

R

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D

K

K
|
K

V

I

E

L

A

G

Y

Y

V

I

A

N

A

T

G

G

I

K

A

Q

E

E

G

G

A

A

T

K

L

L

R

L

V

C

G

G

R

I

P

A

E

A

G

D

A

R

G

G

Y

Y

A

-

G

-

L

-

A

-

E

-

G

-

F

-

Y

F

Y

I

L

Q

P

P

T

T

I

V

L

F

D

G

D

D

C

V

S

Q

A

D

D

G

M

M

S

T

C

I

V

A

Q

K

E

E

E
|
E

S

I

F
|
F

G

G

P

P

V

V

L

M

T

Q

V

I

E

L

R

K

F

F

T

K

G

-

E

-

D

-

A

-

D

-

A

-

R

T

E

I

E

E

A

E

A

V

V

V

S

G

I

R

A

A

N

N

D

N

T

S

V

T

Y

Y

G

G

L

L

A

A

G

A

A

A

V

V

W

F

T

T

S

K

D

D

A

L

G

D

R

K

A

A

E

N

R

Y

V

L

A

S

S

Q

R

A

L

L

R

Q

H

A

G

G

T

T

I

V

W

W

I

V

N

N

D

C

Y

Y

H
x
D

P

V

Y
x
F

V

G

A

A

Q

Q

A

S

E

P

W

F

G

G

Y

Y

K

K

Q

M

S

S

G

G

T

S

G

G

R

R

E
|
E

L

L

G

G

I

E

A

Y

G

G

L

L

E

Q

E

A

Y

Y

R

T

E

E

T

V

K

K

H

T

I

V

active site: N162 (= N150), K185 (= K173), Q261 (≠ E248), C295 (= C282), E392 (= E387), E469 (= E470)
binding nicotinamide-adenine-dinucleotide: I158 (= I146), I159 (≠ T147), W161 (= W149), K185 (= K173), G218 (= G206), G222 (= G210), A223 (≠ P211), F236 (= F224), G238 (= G226), S239 (≠ G227), I242 (≠ T230), Q342 (≠ H329), K345 (= K332), E392 (= E387), F394 (= F389)
binding propane-1,2,3-triyl trinitrate: F163 (≠ Y151), L166 (= L154), W170 (= W158), F289 (≠ L276), S294 (≠ V281), C295 (= C282), D450 (≠ H451), F452 (≠ Y453)

5l13A Structure of aldh2 in complex with 2p3 (see paper)
40% identity, 95% coverage: 3:485/506 of query aligns to 15:485/494 of 5l13A

query
sites
5l13A

H

Q

L

I

Y

F

I

I

D

N

G

N

T

E

W

W

R

H

D

D

A

A

A

V

D

S

G

R

A

K

T

T

R

F

D

P

I

T

H

V

C

N

P

P

A

S

D

T

G

G

H

E

H

V

V

I

V

C

T

Q

V

V

S

A

E

E

G

G

G

D

E

K

Q

E

D

D

A

V

V

D

A

K

A

A

V

V

V

K

A

A

R

R

S

A

A

A

F

F

D

Q

N

L

G

G

-

S

P

P

W

W

P

R

H

R

T

M

P

D

A

A

P

S

E

H

R

R

A

G

A

R

L

L

H

N

R

R

L

L

A

A

D

D

R

L

L

I

E

E

A

R

D

D

K

R

D

T

E

Y

V

L

A

A

R

A

L

L

E

E

S

T

L

L

D

D

T

N

G

G

K

K

R

P

F

Y

V

V

E

I

S

S

Q

Y

-

L

I

V

D

D

V

L

D

D

D

M

I

V

V

L

S

K

V

C

F

L

R

R

H

Y

F

Y

A

A

S

G

L

W

A

A

Q

D

G

K

E

Y

A

H

G

G

R

K

V

T

V

I

D

P

A

I

G

D

M

-

P

G

G

D

V

F

S

S

R

Y

V

T

V

R

H

H

E

E

P

P

I

V

G

G

V

V

C

C

T

G

L

Q

I

I

T

I

P

P

W

W

N
|
N

Y
x
F

P

P

L

L

Q
x
M

T

Q

S

A

W
|
W

K

K

V

L

A

G

P

P

C

A

L

L

A

A

A

T

G

G

N

N

T

V

F

V

I

V

L

M

K
|
K

P

V

S

A

E

E

L

Q

T

T

P

P

S

L

T

T

A

A

I

L

W

Y

L

V

M

A

G

N

A

L

L

I

S

K

D

E

A

A

G

G

L

F

P

P

D

P

G

G

V

V

A

V

N

N

L

I

V

V

L

P

G

G

A

F

G

G

D

P

R

T

V

A

G

G

P

A

T

A

L

I

T

A

E

S

A

H

P

E

E

D

V

V

D

D

L

K

V

V

S

A

F

F

T

T

G

G

G

S

V

T

V

E

T

I

G

G

R

R

R

V

V

I

M

Q

V

V

A

A

-

G

A

S

P

S

T

N

V

L

K

K

K

R

V

V

A

T

L

L

E
|
E

L

L

G

G

K

K

N

S

P

P

N

N

V

I

I

I

F

M

A

S

D

D

A

A

D

D

L

M

D

D

A

W

A

A

I

V

D

E

N

Q

A

A

L

H

T

F

A

A

V

L

F

F

L
x
F

D

N

S

Q

G

G

Q

Q

V
x
C

C
|
C

S
x
C

A

A

G

G

A

S

R

R

L

T

V

F

V

V

E

Q

D

E

T

D

V

I

H

Y

D

D

Q

E

V

F

V

V

D

E

E

R

L

S

V

V

R

A

R

R

A

A

G

K

R

S

I

R

R

V

L

V

G

G

G

N

P

P

F

F

D

D

D

S

D

K

A

T

E

E

T

Q

G

G

P

P

L

Q

I

V

S

D

A

E

A

T

H

Q

R

F

D

K

K

K

V

I

E

L

A

G

Y

Y

V

I

A

N

A

T

G

G

I

K

A

Q

E

E

G

G

A

A

T

K

L

L

R

L

V

C

G

G

R

I

P

A

E

A

G

D

A

R

G

G

Y

Y

A

-

G

-

L

-

A

-

E

-

G

-

F

-

Y

F

Y

I

L

Q

P

P

T

T

I

V

L

F

D

G

D

D

C

V

S

Q

A

D

D

G

M

M

S

T

C

I

V

A

Q

K

E

E

E
|
E

S

I

F

F

G

G

P

P

V

V

L

M

T

Q

V

I

E

L

R

K

F

F

T

K

G

-

E

-

D

-

A

-

D

-

A

-

R

T

E

I

E

E

A

E

A

V

V

V

S

G

I

R

A

A

N

N

D

N

T

S

V

T

Y

Y

G

G

L

L

A

A

G

A

A

A

V

V

W

F

T

T

S

K

D

D

A

L

G

D

R

K

A

A

E

N

R

Y

V

L

A

S

S

Q

R

A

L

L

R

Q

H

A

G

G

T

T

I

V

W

W

I

V

N

N

D

C

Y

Y

H
x
D

P

V

Y
x
F

V

G

A

A

Q

Q

A

S

E

P

W

F

G

G

Y

Y

K

K

Q

M

S

S

G

G

T

S

G

G

R

R

E
|
E

L

L

G

G

I

E

A

Y

G

G

L

L

E

Q

E

A

Y

Y

R

T

E

E

T

V

K

K

H

T

I

V

active site: N163 (= N150), K186 (= K173), E262 (= E248), C296 (= C282), E393 (= E387), E470 (= E470)
binding 2,3,5-trimethyl-6-propyl-7H-furo[3,2-g][1]benzopyran-7-one: F164 (≠ Y151), M168 (≠ Q155), W171 (= W158), F290 (≠ L276), C295 (≠ V281), C296 (= C282), C297 (≠ S283), D451 (≠ H451), F453 (≠ Y453)

4kwgA Crystal structure analysis of aldh2+aldib13 (see paper)
40% identity, 95% coverage: 3:485/506 of query aligns to 15:485/494 of 4kwgA

query
sites
4kwgA

H

Q

L

I

Y

F

I

I

D

N

G

N

T

E

W

W

R

H

D

D

A

A

A

V

D

S

G

R

A

K

T

T

R

F

D

P

I

T

H

V

C

N

P

P

A

S

D

T

G

G

H

E

H

V

V

I

V

C

T

Q

V

V

S

A

E

E

G

G

G

D

E

K

Q

E

D

D

A

V

V

D

A

K

A

A

V

V

V

K

A

A

R

R

S

A

A

A

F

F

D

Q

N

L

G

G

-

S

P

P

W

W

P

R

H

R

T

M

P

D

A

A

P

S

E

H

R

R

A

G

A

R

L

L

H

N

R

R

L

L

A

A

D

D

R

L

L

I

E

E

A

R

D

D

K

R

D

T

E

Y

V

L

A

A

R

A

L

L

E

E

S

T

L

L

D

D

T

N

G

G

K

K

R

P

F

Y

V

V

E

I

S

S

Q

Y

-

L

I

V

D

D

V

L

D

D

D

M

I

V

V

L

S

K

V

C

F

L

R

R

H

Y

F

Y

A

A

S

G

L

W

A

A

Q

D

G

K

E

Y

A

H

G

G

R

K

V

T

V

I

D

P

A

I

G

D

M

-

P

G

G

D

V

F

S

S

R

Y

V

T

V

R

H

H

E

E

P

P

I

V

G

G

V

V

C

C

T

G

L

Q

I

I

T

I

P

P

W

W

N
|
N

Y
x
F

P

P

L

L

Q
x
M

T

Q

S

A

W

W

K

K

V

L

A

G

P

P

C

A

L

L

A

A

A

T

G

G

N

N

T

V

F

V

I

V

L

M

K
|
K

P

V

S

A

E

E

L

Q

T

T

P

P

S

L

T

T

A

A

I

L

W

Y

L

V

M

A

G

N

A

L

L

I

S

K

D

E

A

A

G

G

L

F

P

P

D

P

G

G

V

V

A

V

N

N

L

I

V

V

L

P

G

G

A

F

G

G

D

P

R

T

V

A

G

G

P

A

T

A

L

I

T

A

E

S

A

H

P

E

E

D

V

V

D

D

L

K

V

V

S

A

F

F

T

T

G

G

G

S

V

T

V

E

T

I

G

G

R

R

R

V

V

I

M

Q

V

V

A

A

-

G

A

S

P

S

T

N

V

L

K

K

K

R

V

V

A

T

L

L

E
|
E

L

L

G

G

K

K

N

S

P

P

N

N

V

I

I

I

F

M

A

S

D

D

A

A

D

D

L

M

D

D

A

W

A

A

I

V

D

E

N

Q

A

A

L

H

T

F

A

A

V

L

F

F

L

F

D

N

S

Q

G

G

Q

Q

V
x
C

C
|
C

S
x
C

A

A

G

G

A

S

R

R

L

T

V

F

V

V

E

Q

D

E

T

D

V

I

H

Y

D

D

Q

E

V

F

V

V

D

E

E

R

L

S

V

V

R

A

R

R

A

A

G

K

R

S

I

R

R

V

L

V

G

G

G

N

P

P

F

F

D

D

D

S

D

K

A

T

E

E

T

Q

G

G

P

P

L

Q

I

V

S

D

A

E

A

T

H

Q

R

F

D

K

K

K

V

I

E

L

A

G

Y

Y

V

I

A

N

A

T

G

G

I

K

A

Q

E

E

G

G

A

A

T

K

L

L

R

L

V

C

G

G

R

I

P

A

E

A

G

D

A

R

G

G

Y

Y

A

-

G

-

L

-

A

-

E

-

G

-

F

-

Y

F

Y

I

L

Q

P

P

T

T

I

V

L

F

D

G

D

D

C

V

S

Q

A

D

D

G

M

M

S

T

C

I

V

A

Q

K

E

E

E
|
E

S

I

F

F

G

G

P

P

V

V

L

M

T

Q

V

I

E

L

R

K

F

F

T

K

G

-

E

-

D

-

A

-

D

-

A

-

R

T

E

I

E

E

A

E

A

V

V

V

S

G

I

R

A

A

N

N

D

N

T

S

V

T

Y

Y

G

G

L

L

A

A

G

A

A

A

V

V

W

F

T

T

S

K

D

D

A

L

G

D

R

K

A

A

E

N

R

Y

V

L

A

S

S

Q

R

A

L

L

R

Q

H

A

G

G

T

T

I

V

W

W

I

V

N

N

D

C

Y

Y

H
x
D

P

V

Y
x
F

V

G

A

A

Q

Q

A

S

E

P

W

F

G

G

Y

Y

K

K

Q

M

S

S

G

G

T

S

G

G

R

R

E
|
E

L

L

G

G

I

E

A

Y

G

G

L

L

E

Q

E

A

Y

Y

R

T

E

E

T

V

K

K

H

T

I

V

active site: N163 (= N150), K186 (= K173), E262 (= E248), C296 (= C282), E393 (= E387), E470 (= E470)
binding 7-bromo-5-methyl-1H-indole-2,3-dione: F164 (≠ Y151), M168 (≠ Q155), C295 (≠ V281), C296 (= C282), C297 (≠ S283), D451 (≠ H451), F453 (≠ Y453)

4kwfA Crystal structure analysis of aldh2+aldib33 (see paper)
40% identity, 95% coverage: 3:485/506 of query aligns to 15:485/494 of 4kwfA

query
sites
4kwfA

H

Q

L

I

Y

F

I

I

D

N

G

N

T

E

W

W

R

H

D

D

A

A

A

V

D

S

G

R

A

K

T

T

R

F

D

P

I

T

H

V

C

N

P

P

A

S

D

T

G

G

H

E

H

V

V

I

V

C

T

Q

V

V

S

A

E

E

G

G

G

D

E

K

Q

E

D

D

A

V

V

D

A

K

A

A

V

V

V

K

A

A

R

R

S

A

A

A

F

F

D

Q

N

L

G

G

-

S

P

P

W

W

P

R

H

R

T

M

P

D

A

A

P

S

E

H

R

R

A

G

A

R

L

L

H

N

R

R

L

L

A

A

D

D

R

L

L

I

E

E

A

R

D

D

K

R

D

T

E

Y

V

L

A

A

R

A

L

L

E

E

S

T

L

L

D

D

T

N

G

G

K

K

R

P

F

Y

V

V

E

I

S

S

Q

Y

-

L

I

V

D

D

V

L

D

D

D

M

I

V

V

L

S

K

V

C

F

L

R

R

H

Y

F

Y

A

A

S

G

L

W

A

A

Q

D

G

K

E

Y

A

H

G

G

R

K

V

T

V

I

D

P

A

I

G

D

M

-

P

G

G

D

V

F

S

S

R

Y

V

T

V

R

H

H

E

E

P

P

I

V

G

G

V

V

C

C

T

G

L

Q

I

I

T

I

P

P

W

W

N
|
N

Y
x
F

P

P

L

L

Q
x
M

T

Q

S

A

W
|
W

K

K

V

L

A

G

P

P

C

A

L

L

A

A

A

T

G

G

N

N

T

V

F

V

I

V

L

M

K
|
K

P

V

S

A

E

E

L

Q

T

T

P

P

S

L

T

T

A

A

I

L

W

Y

L

V

M

A

G

N

A

L

L

I

S

K

D

E

A

A

G

G

L

F

P

P

D

P

G

G

V

V

A

V

N

N

L

I

V

V

L

P

G

G

A

F

G

G

D

P

R

T

V

A

G

G

P

A

T

A

L

I

T

A

E

S

A

H

P

E

E

D

V

V

D

D

L

K

V

V

S

A

F

F

T

T

G

G

G

S

V

T

V

E

T

I

G

G

R

R

R

V

V

I

M

Q

V

V

A

A

-

G

A

S

P

S

T

N

V

L

K

K

K

R

V

V

A

T

L

L

E
|
E

L

L

G

G

K

K

N

S

P

P

N

N

V

I

I

I

F

M

A

S

D

D

A

A

D

D

L

M

D

D

A

W

A

A

I

V

D

E

N

Q

A

A

L

H

T

F

A

A

V

L

F

F

L

F

D

N

S

Q

G

G

Q

Q

V
x
C

C
|
C

S
x
C

A

A

G

G

A

S

R

R

L

T

V

F

V

V

E

Q

D

E

T

D

V

I

H

Y

D

D

Q

E

V

F

V

V

D

E

E

R

L

S

V

V

R

A

R

R

A

A

G

K

R

S

I

R

R

V

L

V

G

G

G

N

P

P

F

F

D

D

D

S

D

K

A

T

E

E

T

Q

G

G

P

P

L

Q

I

V

S

D

A

E

A

T

H

Q

R

F

D

K

K

K

V

I

E

L

A

G

Y

Y

V

I

A

N

A

T

G

G

I

K

A

Q

E

E

G

G

A

A

T

K

L

L

R

L

V

C

G

G

R

I

P

A

E

A

G

D

A

R

G

G

Y

Y

A

-

G

-

L

-

A

-

E

-

G

-

F

-

Y

F

Y

I

L

Q

P

P

T

T

I

V

L

F

D

G

D

D

C

V

S

Q

A

D

D

G

M

M

S

T

C

I

V

A

Q

K

E

E

E
|
E

S

I

F

F

G

G

P

P

V

V

L

M

T

Q

V

I

E

L

R

K

F

F

T

K

G

-

E

-

D

-

A

-

D

-

A

-

R

T

E

I

E

E

A

E

A

V

V

V

S

G

I

R

A

A

N

N

D

N

T

S

V

T

Y

Y

G

G

L

L

A

A

G

A

A

A

V

V

W

F

T

T

S

K

D

D

A

L

G

D

R

K

A

A

E

N

R

Y

V

L

A

S

S

Q

R

A

L

L

R

Q

H

A

G

G

T

T

I

V

W

W

I

V

N

N

D

C

Y

Y

H
x
D

P

V

Y
x
F

V

G

A

A

Q

Q

A

S

E

P

W
x
F

G

G

Y

Y

K

K

Q

M

S

S

G

G

T

S

G

G

R

R

E
|
E

L

L

G

G

I

E

A

Y

G

G

L

L

E

Q

E

A

Y

Y

R

T

E

E

T

V

K

K

H

T

I

V

active site: N163 (= N150), K186 (= K173), E262 (= E248), C296 (= C282), E393 (= E387), E470 (= E470)
binding 1-benzyl-1H-indole-2,3-dione: F164 (≠ Y151), M168 (≠ Q155), W171 (= W158), E262 (= E248), C295 (≠ V281), C296 (= C282), C297 (≠ S283), D451 (≠ H451), F453 (≠ Y453), F459 (≠ W459)

Query Sequence

>WP_068105462.1 NCBI__GCF_001653335.1:WP_068105462.1
MPHLYIDGTWRDAADGATRDIHCPADGHHVVTVSEGGEQDAVAAVVAARSAFDNGPWPHT
PAPERAALLHRLADRLEADKDEVARLESLDTGKRFVESQIDVDDIVSVFRHFASLAQGEA
GRVVDAGMPGVVSRVVHEPIGVCTLITPWNYPLLQTSWKVAPCLAAGNTFILKPSELTPS
TAIWLMGALSDAGLPDGVANLVLGAGDRVGPTLTEAPEVDLVSFTGGVVTGRRVMVAAAP
TVKKVALELGGKNPNVIFADADLDAAIDNALTAVFLDSGQVCSAGARLVVEDTVHDQVVD
ELVRRAGRIRLGGPFDDDAETGPLISAAHRDKVEAYVAAGIAEGATLRVGGGRPEGAGYA
AGLAEGFYYLPTILDDCSADMSCVQEESFGPVLTVERFTGEDADAREEAAVSIANDTVYG
LAGAVWTSDAGRAERVASRLRHGTIWINDYHPYVAQAEWGGYKQSGTGRELGIAGLEEYR
ETKHIWHNTRPARAGWFSDEREDTQA

Or try a new SitesBLAST search

SitesBLAST's Database

SitesBLAST's database includes (1) SwissProt entries with experimentally-supported functional features; and (2) protein structures with bound ligands, from the BioLip database.

by Morgan Price, Arkin group
Lawrence Berkeley National Laboratory