SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_076482557.1 NCBI__GCF_900156495.1:WP_076482557.1 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)

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)
38% identity, 89% coverage: 20:477/517 of query aligns to 21:474/482 of P25526

query
sites
P25526

D

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WN 156:157 (= WN 157:158) binding NADP(+)
KPAS 180:183 (≠ KPDS 181:184) binding NADP(+)
GS 233:234 (= GS 232:233) binding NADP(+)
L256 (= L255) binding NADP(+)
E386 (= E386) binding NADP(+)

3jz4A Crystal structure of e. Coli NADP dependent enzyme (see paper)
37% identity, 89% coverage: 20:477/517 of query aligns to 20:473/481 of 3jz4A

query
sites
3jz4A

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active site: N156 (= N158), K179 (= K181), E254 (= E254), C288 (= C288), E385 (= E386), E462 (≠ R466)
binding nadp nicotinamide-adenine-dinucleotide phosphate: P154 (= P156), W155 (= W157), K179 (= K181), A181 (≠ D183), S182 (= S184), A212 (≠ G214), G216 (= G218), G232 (= G232), S233 (= S233), I236 (≠ T236), C288 (= C288), K338 (≠ A338), E385 (= E386), F387 (= F388)

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)
33% identity, 89% coverage: 23:484/517 of query aligns to 31:494/505 of 4neaA

query
sites
4neaA

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T

T

V

I

L

A

A

V

G

G

-

K

R

R

P

P

-

D

R

R

P

D

D

D

L

L

G

K

P

D

-

G

F

L

F

F

Y

F

S

E

P

P

T

T

V

V

L

I

S

T

G

N

V

C

D

D

E

T

A

S

M

M

E

R

C

I

F

V

G

Q

S

E

E
|
E

T

V

F
|
F

G

G

P

P

L

V

V

V

S

T

I

V

Y

E

P

G

V

F

D

E

S

T

V

E

D

Q

E

E

A

A

I

I

E

Q

L

L

A

A

N

N

D

D

T

S

T

I

Y

Y

G

G

L

L

N

A

A

G

A

A

V

V

F

F

A

S

G

K

D

D

P

I

A

G

E

K

G

A

R

Q

R

R

I

V

A

A

A

N

R

K

L

L

H

K

V

L

G

G

T

T

V

V

N

W

L

I

N

N

E

D

G

F

Y

H

A

P

A

Y

A

F

W

-

G

-

S

-

T

A

A

Q

A

A

P

P

M

W

G

G

M

Y

G

K

A

Q

S

S

G

G

V

I

G

G

R

R

R
x
E

H

L

G

G

D

K

E

E

G

G

L

L

L

E

K

E

Y

Y

T

L

E

V

P

S

Q

K

T

H

I

I

A

L

T

T

Q

N

active site: N166 (= N158), K189 (= K181), E264 (= E254), C298 (= C288), E399 (= E386), E476 (≠ R466)
binding nicotinamide-adenine-dinucleotide: P164 (= P156), K189 (= K181), E192 (≠ S184), G222 (= G214), G226 (= G218), G242 (= G232), G243 (≠ S233), T246 (= T236), H249 (≠ L239), I250 (≠ L240), C298 (= C288), E399 (= E386), F401 (= F388)

5gtlA NADPH complex structure of aldehyde dehydrogenase from bacillus cereus
35% identity, 84% coverage: 47:481/517 of query aligns to 54:486/491 of 5gtlA

query
sites
5gtlA

D

E

D

D

V

I

R

D

A

A

V

V

D

K

R

A

A

A

R

R

E

S

A

A

Q

F

R

E

A

S

-

G

-

P

W

W

A

A

D

E

T

M

W

T

P

T

K

A

E

E

R

R

S

A

A

H

V

L

I

I

A

Y

R

K

F

L

A

A

D

D

L

L

V

I

F

E

E

E

Y

H

R

R

D

E

A

E

L

L

M

A

D

Q

F

L

A

E

Q

A

A

L

E

D

T

N

G

G

K

K

A

P

R

Y

A

Q

Y

V

A

A

Q

L

E

D

V

-

D

D

V

I

A

S

L

A

T

T

A

V

R

E

H

N

Y

Y

A

R

K

Y

V

Y

A

A

P

G

G

-

L

-

L

W

A

T

K

K

R

I

A

I

K

G

G

Q

M

T

I

I

P

P

G

I

A

S

T

K

D

D

V

Y

-

L

-

N

R

Y

I

T

R

R

Y

H

Q

E

P

P

K

V

G

G

V

V

G

G

V

Q

I
|
I

S

I

P
|
P

W

W

N
|
N

Y

F

P

P

L

L

T

V

L

M

A

S

S

W

D

K

A

M

V

G

A

A

L

L

M

A

A

T

G

G

N

C

A

T

V

I

V

V

I

L

K
|
K

P

P

D
x
A

S
x
E

Q
|
Q

T

T

P

P

Y

L

C

S

A

L

L

L

A

Y

V

A

A

A

D

K

L

L

L

F

Y

K

R

E

A

A

G

G

L

F

P

P

R

N

E

G

L

V

F

V

A

N

V

F

V

V

P

P

G

G

S

F

G
|
G

G

P

V

E

V

A

G
|
G

R

A

E

A

L

I

V

V

E

N

Q

H

-

H

-

D

V

I

D

D

Y

K

L

V

M

A

F

F

T

T

G
|
G

S
|
S

T

T

A

V

T
|
T

G

G

S

K

L

Y

L

I

A

M

E

R

Q

Q

A

S

G

A

R

E

R

M

L

I

I

K

G

H

F

V

S

T

A

L

E
|
E

L
|
L

G

G

K

K

N

S

A

P

M

N

I

I

V

I

T

L

A

E

D

D

A

A

D

D

V

L

D

E

N

E

A

A

V

I

E

N

G

G

A

A

V

F

R

Q

A

G

C

I

Y

M

S

Y

N

N

S

H

G

G

Q

Q

L

N

C
|
C

I

S

S

A

I

G

E

S

R

R

L

V

Y

F

V

V

E

H

R

R

P

K

V

H

A

Y

D

E

E

T

F

V

T

V

R

D

R

A

F

L

A

V

A

K

R

M

V

A

E

N

R

N

M

V

E

K

V

L

G

G

A

A

D

G

Y

M

D

E

F

K

A

E

A

T

E

E

M

M

G

G

S

P

L

L

A

V

S

S

Q

K

A

K

Q

Q

V

Q

D

E

A

R

V

V

T

L

A

N

H

Y

V

I

E

E

D

Q

A

G

K

K

A

K

K

E

G

G

A

A

T

T

V

V

L

A

A

A

G

G

R

E

P

R

R

A

P

L

D

E

L

K

G

G

P

-

F

Y

F

F

Y

V

S

K

P

P

T

T

V

V

L

F

S

T

G

D

V

V

D

T

E

D

A

D

M

M

E

T

C

I

F

V

G

K

S

E

E
|
E

T

I

F
|
F

G

G

P

P

L

V

V

V

S

V

I

V

Y

L

P

P

V

F

D

D

S

S

V

T

D

E

E

E

A

V

I

I

E

E

L

R

A

A

N

N

D

N

T

S

Y

Y

G

G

L

L

N

A

A

A

A

G

V

V

F

W

A

T

G

Q

D

N

P

I

A

K

E

T

G

G

R

H

R

Q

I

V

A

A

A

N

R

K

L

L

H

K

V

A

G

G

T

T

V

V

N

W

L

I

N

N

E

D

G

-

Y

Y

A

N

A

L

A

E

W

-

G

-

S

N

T

A

A

A

P

P

M

F

G

G

M

Y

G

K

A

Q

S

S

G

G

V

I

G

G

R

R

R
x
E

H

L

G

G

D

S

E

Y

G

A

L

L

L

D

K

N

Y

Y

T

T

E

E

P

V

Q

K

T

S

I

V

active site: N165 (= N158), K188 (= K181), E263 (= E254), C297 (= C288), E394 (= E386), E471 (≠ R466)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: I161 (= I154), P163 (= P156), K188 (= K181), A190 (≠ D183), E191 (≠ S184), Q192 (= Q185), G221 (= G214), G225 (= G218), G241 (= G232), S242 (= S233), T245 (= T236), L264 (= L255), C297 (= C288), E394 (= E386), F396 (= F388)

5gtkA NAD+ complex structure of aldehyde dehydrogenase from bacillus cereus
35% identity, 84% coverage: 47:481/517 of query aligns to 54:486/491 of 5gtkA

query
sites
5gtkA

D

E

D

D

V

I

R

D

A

A

V

V

D

K

R

A

A

A

R

R

E

S

A

A

Q

F

R

E

A

S

-

G

-

P

W

W

A

A

D

E

T

M

W

T

P

T

K

A

E

E

R

R

S

A

A

H

V

L

I

I

A

Y

R

K

F

L

A

A

D

D

L

L

V

I

F

E

E

E

Y

H

R

R

D

E

A

E

L

L

M

A

D

Q

F

L

A

E

Q

A

A

L

E

D

T

N

G

G

K

K

A

P

R

Y

A

Q

Y

V

A

A

Q

L

E

D

V

-

D

D

V

I

A

S

L

A

T

T

A

V

R

E

H

N

Y

Y

A

R

K

Y

V

Y

A

A

P

G

G

-

L

-

L

W

A

T

K

K

R

I

A

I

K

G

G

Q

M

T

I

I

P

P

G

I

A

S

T

K

D

D

V

Y

-

L

-

N

R

Y

I

T

R

R

Y

H

Q

E

P

P

K

V

G

G

V

V

G

G

V

Q

I
|
I

S
x
I

P
|
P

W
|
W

N
|
N

Y

F

P

P

L

L

T

V

L

M

A

S

S

W

D

K

A

M

V

G

A

A

L

L

M

A

A

T

G

G

N

C

A

T

V

I

V

V

I

L

K
|
K

P

P

D

A

S
x
E

Q

Q

T

T

P

P

Y

L

C

S

A

L

L

L

A

Y

V

A

A

A

D

K

L

L

L

F

Y

K

R

E

A

A

G

G

L

F

P

P

R

N

E

G

L

V

F

V

A

N

V

F

V

V

P

P

G

G

S

F

G
|
G

G

P

V

E

V

A

G
|
G

R
x
A

E

A

L

I

V

V

E

N

Q

H

-

H

-

D

V

I

D

D

Y

K

L

V

M

A

F
|
F

T

T

G
|
G

S
|
S

T

T

A

V

T
|
T

G

G

S

K

L
x
Y

L

I

A

M

E

R

Q

Q

A

S

G

A

R

E

R

M

L

I

I

K

G

H

F

V

S

T

A

L

E
|
E

L
|
L

G

G

K

K

N

S

A

P

M

N

I

I

V

I

T

L

A

E

D

D

A

A

D

D

V

L

D

E

N

E

A

A

V

I

E

N

G

G

A

A

V

F

R

Q

A

G

C

I

Y

M

S

Y

N

N

S

H

G

G

Q

Q

L

N

C
|
C

I

S

S

A

I

G

E

S

R

R

L

V

Y

F

V

V

E

H

R

R

P

K

V

H

A

Y

D

E

E

T

F

V

T

V

R

D

R

A

F

L

A

V

A

K

R

M

V

A

E

N

R

N

M

V

E

K

V

L

G

G

A

A

D

G

Y

M

D

E

F

K

A

E

A

T

E

E

M

M

G

G

S

P

L

L

A

V

S

S

Q

K

A

K

Q
|
Q

V

Q

D

E

A
x
R

V

V

T

L

A

N

H

Y

V

I

E

E

D

Q

A

G

K

K

A

K

K

E

G

G

A

A

T

T

V

V

L

A

A

A

G

G

R

E

P

R

R

A

P

L

D

E

L

K

G

G

P

-

F

Y

F

F

Y

V

S

K

P

P

T

T

V

V

L

F

S

T

G

D

V

V

D

T

E

D

A

D

M

M

E

T

C

I

F

V

G

K

S

E

E
|
E

T

I

F
|
F

G

G

P

P

L

V

V

V

S

V

I

V

Y

L

P

P

V

F

D

D

S

S

V

T

D

E

E

E

A

V

I

I

E

E

L

R

A

A

N

N

D

N

T

S

Y

Y

G

G

L

L

N

A

A

A

A

G

V

V

F

W

A

T

G

Q

D

N

P

I

A

K

E

T

G

G

R

H

R

Q

I

V

A

A

A

N

R

K

L

L

H

K

V

A

G

G

T

T

V

V

N

W

L

I

N

N

E

D

G

-

Y

Y

A

N

A

L

A

E

W

-

G

-

S

N

T

A

A

A

P

P

M

F

G

G

M

Y

G

K

A

Q

S

S

G

G

V

I

G

G

R

R

R
x
E

H

L

G

G

D

S

E

Y

G

A

L

L

L

D

K

N

Y

Y

T

T

E

E

P

V

Q

K

T

S

I

V

active site: N165 (= N158), K188 (= K181), E263 (= E254), C297 (= C288), E394 (= E386), E471 (≠ R466)
binding nicotinamide-adenine-dinucleotide: I161 (= I154), I162 (≠ S155), P163 (= P156), W164 (= W157), K188 (= K181), E191 (≠ S184), G221 (= G214), G225 (= G218), A226 (≠ R219), F239 (= F230), G241 (= G232), S242 (= S233), T245 (= T236), Y248 (≠ L239), L264 (= L255), C297 (= C288), Q344 (= Q335), R347 (≠ A338), E394 (= E386), F396 (= F388)

8c54A Cryo-em structure of nadh bound sla dehydrogenase rlgabd from rhizobium leguminosarum bv. Trifolii srd1565 (see paper)
38% identity, 86% coverage: 29:474/517 of query aligns to 29:473/482 of 8c54A

query
sites
8c54A

V

V

L

T

E

D

A

P

F

F

T

D

G

G

T

A

P

L

M

I

A

A

R

N

I

V

P

P

V

D

G

L

T

G

A

Q

D

A

D

V

V

V

R

A

A

Q

A

A

V

I

D

D

R

A

A

A

R

A

E

E

A

A

Q

Q

R

K

A

L

W

W

A

E

D

R

T

R

W

T

P

A

K

K

E

E

R

R

S

A

A

Q

V

V

I

L

A

K

R

R

F

W

A

Y

D

D

L

L

V

I

F

V

E

E

Y

N

R

A

D

D

A

D

L

L

M

A

D

L

F

I

A

L

Q

T

A

T

E

E

T

Q

G

G

K

K

A

P

R

L

A

A

Y

E

A

A

Q

R

E

G

E

E

V

V

D

S

V

N

A

A

L

A

T

Y

A

L

R

E

H

W

Y

F

A

A

K

E

V

-

A

-

P

-

G

-

L

-

A

E

A

A

K

K

R

R

A

I

K

D

G

G

-

D

M

I

I

I

P

P

G

G

-

P

-

N

-

A

A

G

T

Q

D

R

V

I

R

M

I

V

R

L

Y

K

Q

Q

P

P

K

V

G

G

V

V

V

C

G

A

V

A

I
|
I

S
x
T

P
|
P

W

W

N

N

Y

F

P

P

L

N

T

G

L

M

A

I

A

T

S

R

D

K

A

A

V

G

A

P

A

A

L

L

M

A

A

A

G

G

N

C

A

S

V

M

V

I

I

L

K
|
K

P

P

D

A

S

S

Q

Q

T

T

P

P

Y

L

C

S

A

A

L

L

A

A

V

L

A

A

D

V

L

L

L

A

Y

E

R

R

A

A

G

G

L

V

P

P

R

K

E

G

L

V

F

F

A

S

V

V

P

T

G

G

S

E

G
x
A

G
x
K

V

P

V

I

G

G

R

L

E

E

L

F

V

C

E

H

-

N

-

P

Q

R

V

I

D

A

Y

K

L

I

M

T

F
|
F

T
|
T

G
|
G

S
|
S

T

T

A

G

T
x
V

G

G

S

R

L
x
W

L

L

A

M

E

K

Q

E

A

A

G

A

R

G

L

I

I

K

G

R

F

L

S

S

A

L

E

E

L

L

G
|
G

G

G

K

N

N

A

A

P

M

F

I

I

V

V

T

F

A

D

D

D

A

A

D

D

V

L

D

D

N

A

A

A

V

V

E

E

G

G

A

A

V

M

R

I

A

S

C

K

Y

F

S

R

N

N

S

A

G

G

Q

Q

L

T

C

C

I

V

S

C

I

A

E

N

R

R

L

I

Y

Y

V

V

E

Q

R

E

P

S

V

V

A

A

D

A

E

A

F

F

T

T

R

E

R

R

F

L

A

L

A

A

R

K

V

V

E

S

R

G

M

L

E

S

V

L

G

G

A

R

D

G

Y

T

D

D

F

A

A

G

A

V

E

S

M

Q

G

G

S

P

L

L

A

I

S

D

Q

E

A

K

Q

A

V

V

D

A

A

K

V

M

T

E

A

E

H

H

V

I

E

A

D

D

A

A

K

M

A

A

K

N

G

G

A

G

T

T

V

V

L

L

A

T

G

G

R

K

P

-

R

R

P

S

D

V

L

L

G

G

P

G

F

T

F

F

Y

F

S

E

P

P

T

T

V

V

L

V

S

T

G

G

V

V

D

T

E

Q

A

T

M

M

E

K

C

V

F

A

G

K

S

E

E

E

T

T

F

F

G

A

P

P

L

L

V

A

S

P

I

I

Y

I

P

S

V

F

D

K

S

H

V

E

D

N

E

D

A

V

I

I

E

A

L

M

A

A

N

N

D

D

T

S

T

E

Y

F

G

G

L

L

N

A

A

S

A

Y

V

F

F

Y

A

A

G

K

D

D

P

M

A

A

E

R

G

I

R

W

R

R

I

V

A

A

A

E

R

A

L

L

H

E

V

A

G

G

T

M

V

V

N

G

L

V

N

N

E

T

G

G

Y

M

A

I

A

A

A

-

W

-

G

-

S

N

T

E

A

M

A

A

P

P

M

F

G

G

M

I

G

K

A

Q

S

S

G

G

V

T

G

G

R

R

-

E

-

G

-

S

R

K

H

Y

G

G

D

I

E

E

G

G

L

F

L

L

K

E

binding 1,4-dihydronicotinamide adenine dinucleotide: I152 (= I154), T153 (≠ S155), P154 (= P156), K179 (= K181), A212 (≠ G214), K213 (≠ G215), F230 (= F230), T231 (= T231), G232 (= G232), S233 (= S233), V236 (≠ T236), W239 (≠ L239), G256 (= G256)

Q9H2A2 2-aminomuconic semialdehyde dehydrogenase; Aldehyde dehydrogenase 12; Aldehyde dehydrogenase family 8 member A1; EC 1.2.1.32 from Homo sapiens (Human) (see paper)
33% identity, 89% coverage: 28:485/517 of query aligns to 26:487/487 of Q9H2A2

query
sites
Q9H2A2

D

D

V

S

L

Y

E

D

A

P

F

S

T

T

G

G

T

E

P

V

M

Y

A

C

R

R

I

V

P

P

V

N

G

S

T

G

A

K

D

D

D

E

V

I

R

E

A

A

V

V

D

K

R

A

A

A

R

R

E

E

A

A

Q

F

R

P

A

S

W

W

A

S

D

S

T

R

W

S

P

P

K

Q

E

E

R

R

S

S

A

R

V

V

I

L

A

N

R

Q

F

V

A

A

D

D

L

L

V

L

F

-

E

-

Y

-

R

E

D

Q

A

S

L

L

M

E

D

E

F

F

A

A

Q

Q

A

A

E

E

T

S

-

K

-

D

-

Q

G

G

K

K

A

T

R

L

A

A

Y

L

A

A

Q

R

E

-

V

T

V

M

D

D

V

I

A

P

L
x
R

T

S

A

V

R

Q

H

N

Y

F

A

R

K

F

V

F

A

A

P

S

G

S

L

S

L

L

A

H

K

T

R

S

A

E

K

C

G

T

M

Q

I

M

P

D

-

H

-

L

G

G

A

C

T

M

D

H

V

Y

R

T

I

V

R

R

Y

-

Q

A

P

P

K

V

G

G

V

V

V

A

G

G

V

L

I

I

S

S

P

P

W

W

N
|
N

Y

L

P

P

L

L

T

Y

L

L

A

L

A

T

S

W

D

K

A

I

V

A

A

P

A

A

L

M

M

A

A

A

G

G

N

N

A

T

V

V

V

I

I

A

K

K

P

P

D

S

S

E

Q

L

T

T

P

S

Y

V

C

T

A

A

L

W

A

M

V

L

A

C

D

K

L

L

Y

D

R

K

A

A

G

G

L

V

P

P

R

P

E

G

L

V

F

V

A

N

V

I

V

V

P

F

G

G

S

T

G

G

G

P

V

R

V

V

G

G

R

E

E

A

L

L

V

V

E

S

-

H

-

P

Q

E

V

V

D

P

Y

L

L

I

M

S

F

F

T

T

G

G

S

S

T

Q

A

P

T

T

G

A

S

E

L

R

L

I

A

T

E

Q

Q

L

A

S

G

A

R

P

R

H

L

C

I

K

G

K

F

L

S

S

A

L

E

E

L

L

G

G

K

K

N

N

A

P

M

A

I

I

V

I

T

F

A

E

D

D

A

A

D

N

V

L

D

D

N

E

A

C

V

I

E

P

G

A

A

T

V

V

R

R

A

S

C

S

Y

F

S

A

N

N

S

Q

G

G

Q

E

L

I

C

C

I

L

S

C

I

T

E

S

R

R

L

I

Y

F

V

V

E

Q

R

K

P

S

V

I

A

Y

D

S

E

E

F

F

T

L

R

K

R

R

F

F

A

V

A

E

R

A

V

T

E

R

R

K

M

W

E

K

V

V

G

G

A

I

D

P

Y

S

D

D

F

P

A

L

A

V

E

S

M

I

G

G

S

A

L

L

A

I

S

S

Q

K

A

A

Q

H

V

L

D

E

A

K

V

V

T

R

A

S

H

Y

V

V

E

K

D

R

A

A

K

L

A

A

K

E

G

G

A

A

T

Q

V

I

L

W

A

C

G

G

-

E

-

G

-

V

-

D

-

K

-

L

G

S

R

L

P

P

R

A

P

R

D

N

L

Q

G

A

P

G

F

Y

F

F

Y

M

S

L

P

P

T

T

V

V

L

I

S

T

G

D

V

I

D

K

E

D

A

E

M

S

E

C

C

C

F

M

G

T

S

E

E

E

T

I

F

F

G

G

P

P

L

V

V

T

S

C

I

V

Y

V

P

P

V

F

D

D

S

S

V

E

D

E

E

E

A

V

I

I

E

E

L

R

A

A

N

N

D

N

T

V

T

K

Y

Y

G

G

L

L

N

A

A

A

A

T

V

V

F

W

A

S

G

S

D

N

P

V

A

G

E

R

G

V

R

H

R

R

I

V

A

A

A

K

R

K

L

L

H

Q

V

S

G

G

T

L

V

V

N

W

L

T

N

N

E

-

G

-

Y

-

A

-

A

C

W

W

-

L

-

I

G
x
R

S

E

T

L

A

N

A

L

P

P

M

F

G

G

M

M

G

K

A

S

S

S

G

G

V

I

G

G

R

R

R

E

H

G

G

A

D

K

E

D

G

S

L

Y

L

D

K

F

Y

F

T

T

E

E

P

I

Q

K

T

T

I

I

A

T

T

V

Q

K

R

H

R109 (≠ L113) mutation to A: About 65-fold loss of catalytic efficiency.
N155 (= N158) mutation to A: Complete loss of activity.
R451 (≠ G449) mutation to A: Complete loss of activity.

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, 88% coverage: 20:475/517 of query aligns to 18:476/497 of P17202

query
sites
P17202

D

E

P

P

D

I

T

K

R

K

E

N

Q

R

R

I

D

P

V

V

L
x
I

E

N

A

P

F

S

T

T

G

E

T

E

P

I

M

I

A

G

R

D

I

I

P

P

V

A

G

A

T

T

A

A

D

E

D

D

V

V

R

E

A

V

A

A

V

V

D

V

R

A

A

A

R

R

E

R

A

A

Q

F

R

R

-

R

-

N

A

N

W

W

A

S

D

A

T

T

W

S

P

G

K

A

E

H

R

R

S

A

A

T

V

Y

I

L

A

R

R

A

F

I

A

A

D

A

L

K

V

I

F

T

E

E

Y

K

R

K

D

D

A

H

L

F

M

V

D

K

F

L

A

E

Q

T

A

I

E
x
D

T

S

G

G

K

K

A

P

R

F

A

D

Y

E

A

A

Q

V

E

L

E

D

V

I

V

D

D

D

V

V

A

A

L

S

T

C

A

F

R

E

H

Y

Y

F

A

A

K

G

V

Q

A

A

P

E

G

A

L

L

L

D

A

G

A

K

K

Q

R

K

A

A

K

P

G

V

M

T

I

L

P

P

G

M

A

E

T

R

-

F

D

K

V

S

R

H

I

V

R

L

Y

R

Q

Q

P

P

K

L

G

G

V

V

G

G

V

L

I

I

S
|
S

P
|
P

W
|
W

N

N

Y
|
Y

P

P

L

L

T

L

L

M

A

A

A

T

S
x
W

D

K

A

I

V

A

A

P

A

A

L

L

M

A

A

A

G

G

N

C

A

T

V

A

V

V

I

L

K
|
K

P
|
P

D
x
S

S
x
E

Q
x
L

T

A

P

S

Y

V

C

T

A

C

L

L

A

E

V

F

A

G

D

E

L

V

L

C

Y

N

R

E

A

V

G

G

L

L

P

P

R

P

E

G

L

V

F

L

A

N

V

I

V

L

P

T

G

G

S

L

G

G

G

P

V

D

V

A

G

G

R

A

E

P

L

L

V

V

E

S

Q

H

-

P

-

D

V

V

D

D

Y

K

L

I

M

A

F

F

T

T

G

G

S
|
S

T
x
S

A
|
A

T
|
T

G

G

S

S

L

K

L

V

A

M

E

A

Q

S

A

A

G

A

R

Q

R

L

L
x
V

I

K

G

P

F

V

S

T

A

L

E

E

L
|
L

G

G

K

K

N

S

A

P

M

I

I

V

V

V

T

F

A

E

D

D

A

V

D

D

V

I

D

D

N

K

A

V

V

V

E

E

G

W

A

T

V

I

R

F

A

G

C

C

Y

F

S
x
W

N

T

S

N

G

G

Q

Q

L

I

C

C

I

S

S

A

I

T

E

S

R

R

L

L

Y

L

V

V

E

H

R

E

P

S

V

I

A

A

D

A

E

E

F

F

T

V

R

D

R

K

F

L

A

V

A

K

R

W

V

T

E

K

R

N

M

I

E

K

V

I

G

S

A

D

D

P

Y

F

D

E

F

E

A

G

A

C

E

R

M

L

G

G

S

P

L

V

A

I

S

S

Q

K

A

G

Q

Q

V

Y

D

D

A

K

V

I

T

M

A

K

H

F

V

I

E

S

D

T

A

A

K

K

A

S

K

E

G

G

A

A

T

T

V

I

L

L

A

Y

G

G

-

S

R

R

P

P

R

E

P

H

D

L

L

K

G

K

P

G

F

Y

Y

I

S

E

P

P

T

T

V

I

L

V

S

T

G

D

V

I

D

S

E

T

A

S

M

M

E

Q

C

I

F

W

G

K

S

E

E
|
E

T

V

F

F

G

G

P

P

L

V

V

L

S

C

I

V

Y

K

P

T

V

F

D

S

S

S

V

E

D

D

E

E

A

A

I

I

E

A

L

L

A

A

N

N

D

D

T

T

T

E

Y

Y

G

G

L

L

N

A

A

A

V

V

F

F

A

S

G

N

D

D

P

L

A

E

E

R

G

C

R

E

R

R

I

I

A

T

A

K

R

A

L

L

H

E

V

V

G

G

T
x
A

V

V

N

W

L

V

N

N

E

C

G

S

Y

Q

A

P

A
x
C

A

F

W

-

G

-

S

-

T

V

A

Q

A

A

P

P

M
x
W

G

G

M

I

G
x
K

A

R

S

S

G

G

V

F

G

G

R

R

R

E

H

L

G

G

D

E

E

W

G

G

L

I

L

Q

K

N

Y

Y

I28 (≠ L30) binding K(+)
D96 (≠ E96) binding K(+)
SPW 156:158 (= SPW 155:157) binding NAD(+)
Y160 (= Y159) mutation to A: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-(trimethylamino)butanal.
W167 (≠ S166) mutation to A: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-aminobutanal.
KPSE 182:185 (≠ KPDS 181:184) binding NAD(+)
L186 (≠ Q185) binding K(+)
SSAT 236:239 (≠ STAT 233:236) binding NAD(+)
V251 (≠ L248) binding in other chain
L258 (= L255) binding NAD(+)
W285 (≠ S282) mutation to A: Decreases binding affinity for betaine aldehyde.
E390 (= E386) binding NAD(+)
A441 (≠ T437) mutation to I: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-aminobutanal.
C450 (≠ A446) mutation to S: Loss of partial inactivation by betaine aldehyde in the absence of NAD(+).
W456 (≠ M455) binding NAD(+); mutation to A: Decreases binding affinity for betaine aldehyde.
K460 (≠ G459) binding K(+)

7a6qB Crystal structure of human aldehyde dehydrogenase 1a3 in complex with selective nr6 inhibitor compound (see paper)
36% identity, 91% coverage: 17:484/517 of query aligns to 32:488/489 of 7a6qB

query
sites
7a6qB

A
|
A

I
x
T

D
x
C

D

N

P
|
P

D

S

T

T

R

R

E

E

Q

Q

R

-

D

-

V

-

L

-

E

-

A

-

F

-

T

-

G

-

T

-

P

-

M

I

A

C

R

E

I

V

P

E

V

E

G

G

T

D

A

K

D

P

D

D

V

V

R

D

A

K

A

A

V

V

D

E

R

A

A

A

R

Q

E

V

A

A

-

F

Q

Q

R

R

A

G

-

S

-

P

W

W

A

R

D

R

T

L

W

D

P

A

K

L

E

S

R

R

S

G

A

R

V

L

I

L

A

H

R

Q

F

L

A

A

D

D

L

L

V

V

F

E

E

R

Y

D

R

R

D

A

A

T

L

L

M

A

D

A

F

L

A

E

Q

T

A

M

E
x
D

T

T

G

G

K

K

A

P

R

F

A

L

Y

H

A

A

Q

F

E

-

V

F

V

I

D

D

V

L

A

E

-
x
G

-

C

-

I

L

R

T

T

A

L

R

R

H

Y

Y

F

A

A

K

G

V

-

A

-

P

-

G

-

L

-

L

W

A

A

A

D

K

K

R

I

A

Q

K

G

G

K

M

T

I

I

P

P

G

T

A
x
D

T

D

D
x
N

V

V

R

V

I

C

-

F

-

T

R

R

Y

H

Q

E

P

P

K

I

G

G

V

V

V

C

G

G

V

A

I
|
I

S

T

P

P

W
|
W

N
|
N

Y

F

P

P

L

L

T

L

L

M

A

L

A

V

S

W

D

K

A

L

V

A

A

P

A

A

L

L

M

C

A

C

G

G

N

N

A

T

V

M

V

V

I

L

K
|
K

P

P

D

A

S
x
E

Q
|
Q

T

T

P

P

Y

L

C

T

A

A

L

L

A

Y

V

L

A

G

D

S

L

L

L

I

Y

K

R

E

A

A

G

G

L

F

P

P

R

P

E

G

L

V

F

V

A

N

V

I

V

V

P

P

G

G

S
x
F

G
|
G

G

P

V

T

V

V

G
|
G

R

A

E

A

L

I

V

S

E

S

-

H

-

P

Q

Q

V

I

D

N

Y

K

L

I

M

A

F

F

T

T

G

G

S
|
S

T

T

A

E

T
x
V

G

G

S

K

L

L

L

V

A

K

E

E

Q

A

A

A

G

S

R

R

-

S

R

N

L

L

I

K

G

R

F

V

S

T

A

L

E
|
E

L

L

G

G

K

K

N

N

A

P

M

C

I

I

V

V

T

C

A

A

D

D

A

A

D

D

V

L

D

D

N

L

A

A

V

V

E

E

G

C

A

A

V

H

R

Q

A

G

C

V

Y

F

S

F

N

N

S

Q

G

G

Q

Q

L

C

C
|
C

I

T

S

A

I

A

E

S

R

R

L

V

Y

F

V

V

E

E

R

E

P

Q

V

V

A

Y

D

S

E

E

F

F

T

V

R

R

F

S

A

V

A

E

R

Y

V

A

E

K

R

K

M

R

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P

V

V

G

G

A

D

D

P

Y

F

D

D

F

V

A

K

A

T

E

E

M

Q

G

G

S

P

L

Q

A
x
I

S
x
D

Q

Q

A
x
K

Q

Q

V

F

D

D

A

K

V

I

T

L

A

E

H

L

V

I

E

E

D

S

A

G

K

K

A

K

K

E

G

G

A

A

T

K

V

L

L

E

A

C

G

G

R

S

P

A

R

M

P

E

D

D

L

K

G

G

P

-

F

L

F

F

Y

I

S

K

P

P

T

T

V

V

L

F

S

S

G

E

V

V

D

T

E

D

A

N

M

M

E

R

C

I

F

A

G

K

S

E

E

E

T

I

F

F

G

G

P

P

L

V

V

Q

S

P

I

I

Y

L

P

K

V

F

D

K

S

S

V

I

D

E

E

E

A

V

I

I

E

K

L

R

A

A

N

N

D

S

T

T

T

D

Y

Y

G

G

L

L

N

T

A

A

V

V

F

F

A

T

G

K

D

N

P

L

A

D

E

K

G

A

R

L

R

K

I

L

A

A

A

S

R

A

L

L

H

E

V

S

G

G

T

T

V

V

N

W

L

I

N

N

E

-

G

C

Y

Y

A
x
N

A

A

A
x
L

W

Y

G
x
A

S

Q

T

-

A

-

A

A

P

P

M

F

G

G

M

F

G

K

A

M

S

S

G

G

V

N

G

G

R

R

R
x
E

H

L

G

G

D

E

E

Y

G

A

L

L

L

A

K

E

Y

Y

T

T

E

E

P

V

Q

K

T

T

I

V

A

T

T

I

Q

K

active site: N163 (= N158), E262 (= E254), C296 (= C288), E470 (≠ R466)
binding nicotinamide-adenine-dinucleotide: I159 (= I154), W162 (= W157), K186 (= K181), E189 (≠ S184), G219 (= G214), G223 (= G218), S240 (= S233), V243 (≠ T236), K342 (≠ A334)
binding (3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium: A32 (= A17), T33 (≠ I18), C34 (≠ D19), P36 (= P21), D103 (≠ E96), E189 (≠ S184), Q190 (= Q185), F218 (≠ S213), I339 (≠ A331), D340 (≠ S332)
binding 3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile: G118 (vs. gap), D141 (≠ A138), N143 (≠ D140), N451 (≠ A445), L453 (≠ A447), A455 (≠ G449)

7a6qA Crystal structure of human aldehyde dehydrogenase 1a3 in complex with selective nr6 inhibitor compound (see paper)
36% identity, 91% coverage: 17:484/517 of query aligns to 32:488/489 of 7a6qA

query
sites
7a6qA

A

A

I

T

D

C

D

N

P

P

D

S

T

T

R

R

E

E

Q

Q

R

-

D

-

V

-

L

-

E

-

A

-

F

-

T

-

G

-

T

-

P

-

M

I

A

C

R

E

I

V

P

E

V

E

G

G

T

D

A

K

D

P

D

D

V

V

R

D

A

K

A

A

V

V

D

E

R

A

A

A

R

Q

E

V

A

A

-

F

Q

Q

R

R

A

G

-

S

-

P

W

W

A

R

D

R

T

L

W

D

P

A

K

L

E

S

R

R

S

G

A

R

V

L

I

L

A

H

R

Q

F

L

A

A

D

D

L

L

V

V

F

E

E

R

Y

D

R

R

D

A

A

T

L

L

M

A

D

A

F

L

A

E

Q

T

A

M

E

D

T

T

G

G

K

K

A

P

R

F

A

L

Y

H

A

A

Q

F

E

-

V

F

V

I

D

D

V

L

A

E

-
x
G

-

C

-

I

L

R

T

T

A

L

R

R

H

Y

Y

F

A

A

K

G

V

-

A

-

P

-

G

-

L

-

L

W

A

A

A

D

K

K

R

I

A

Q

K

G

G

K

M

T

I

I

P

P

G

T

A
x
D

T

D

D
x
N

V

V

R

V

I

C

-

F

-

T

R

R

Y

H

Q

E

P

P

K

I

G

G

V

V

V

C

G

G

V

A

I
|
I

S
x
T

P

P

W
|
W

N
|
N

Y

F

P

P

L

L

T

L

L

M

A

L

A

V

S

W

D

K

A

L

V

A

A

P

A

A

L

L

M

C

A

C

G

G

N

N

A

T

V

M

V

V

I

L

K
|
K

P

P

D
x
A

S
x
E

Q

Q

T

T

P

P

Y

L

C

T

A

A

L

L

A

Y

V

L

A

G

D

S

L

L

L

I

Y

K

R

E

A

A

G

G

L

F

P

P

R

P

E

G

L

V

F

V

A

N

V

I

V

V

P

P

G

G

S

F

G
|
G

G

P

V

T

V

V

G
|
G

R

A

E

A

L

I

V

S

E

S

-

H

-

P

Q

Q

V

I

D

N

Y

K

L

I

M

A

F

F

T

T

G

G

S
|
S

T

T

A

E

T
x
V

G

G

S

K

L

L

L

V

A

K

E

E

Q

A

A

A

G

S

R

R

-

S

R

N

L

L

I

K

G

R

F

V

S

T

A

L

E
|
E

L

L

G

G

K

K

N

N

A

P

M

C

I

I

V

V

T

C

A

A

D

D

A

A

D

D

V

L

D

D

N

L

A

A

V

V

E

E

G

C

A

A

V

H

R

Q

A

G

C

V

Y

F

S

F

N

N

S

Q

G

G

Q

Q

L

C

C
|
C

I

T

S

A

I

A

E

S

R

R

L

V

Y

F

V

V

E

E

R

E

P

Q

V

V

A

Y

D

S

E

E

F

F

T

V

R

R

F

S

A

V

A

E

R

Y

V

A

E

K

R

K