SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing 15420 b1300 gamma-Glu-gamma-aminobutyraldehyde dehydrogenase, NAD(P)H-dependent (NCBI) 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)

5iuwA Crystal structure of indole-3-acetaldehyde dehydrogenase in complexed with NAD+ and iaa (see paper)
58% identity, 98% coverage: 7:493/495 of query aligns to 5:495/495 of 5iuwA

query
sites
5iuwA

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active site: N166 (= N168), K189 (= K191), E265 (= E267), C300 (= C302), E399 (= E397), D476 (= D474)
binding 1h-indol-3-ylacetic acid: F167 (= F169), M170 (≠ L172), M171 (≠ L173), W174 (= W176), V299 (= V301), C300 (= C302), T301 (≠ I303), D457 (≠ N455), F465 (= F463)
binding nicotinamide-adenine-dinucleotide: I162 (= I164), V163 (= V165), P164 (= P166), W165 (= W167), N166 (= N168), K189 (= K191), P190 (= P192), S191 (= S193), E192 (= E194), G222 (= G224), H223 (= H225), G226 (= G228), K227 (≠ Q229), F240 (= F242), T241 (= T243), G242 (= G244), S243 (= S245), I246 (≠ T248), L250 (= L252), Y253 (≠ D255), E265 (= E267), A266 (= A268), G267 (= G269), C300 (= C302), E399 (= E397), F401 (= F399), L427 (= L425), F465 (= F463)

5iuvA Crystal structure of indole-3-acetaldehyde dehydrogenase in complexed with NAD+ (see paper)
58% identity, 98% coverage: 7:493/495 of query aligns to 5:495/495 of 5iuvA

query
sites
5iuvA

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active site: N166 (= N168), K189 (= K191), E265 (= E267), C300 (= C302), E399 (= E397), D476 (= D474)
binding nicotinamide-adenine-dinucleotide: I162 (= I164), V163 (= V165), P164 (= P166), W165 (= W167), N166 (= N168), K189 (= K191), P190 (= P192), S191 (= S193), E192 (= E194), G222 (= G224), H223 (= H225), G226 (= G228), K227 (≠ Q229), F240 (= F242), T241 (= T243), G242 (= G244), S243 (= S245), I246 (≠ T248), L250 (= L252), Y253 (≠ D255), E265 (= E267), A266 (= A268), G267 (= G269), C300 (= C302), E399 (= E397), F401 (= F399), L427 (= L425), F465 (= F463)

7jsoA P. Syringae alda indole-3-acetaldehyde dehydrogenase c302a mutant in complex with NAD+ and iaa (see paper)
58% identity, 98% coverage: 7:493/495 of query aligns to 5:495/495 of 7jsoA

query
sites
7jsoA

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A

L

L

S

A

R

L

H

H

N

M

D

D

I

V

D

D

A

T

I

V

A

V

F
|
F

T
|
T

G
|
G

S
|
S

T

T

R

K

T
x
I

G

A

K

K

Q

Q

L
|
L

L

M

K

I

D
x
Y

A

A

G

G

D

E

S

S

N

N

M

M

K

K

R

R

V

V

W

W

L

L

E
|
E

A
|
A

G
|
G

G

G

K

K

S

S

A

P

N

N

I

I

V

V

F

F

A

A

D

D

C

A

P

P

D

D

L

L

Q

Q

Q

A

A

A

S

D

A

S

T

A

A

A

A

S

G

A

I

I

F

A

Y
x
F

N

N

Q

Q

G

G

Q

E

V
|
V

C
x
A

I
x
T

A

A

G

G

T

S

R

R

L

L

L

V

E

E

E

R

S

S

I

I

A

K

D

D

E

R

F

F

L

L

A

P

L

M

L

V

K

I

Q

E

Q

A

A

L

Q

G

N

T

W

W

Q

K

P

P

G

G

H

N

P

P

L

L

D

D

P

P

A

A

T

T

T

N

M

V

G

G

T

A

L

L

I

V

D

D

C

T

A

Q

H
x
Q

A

M

D

N

S

T

V

V

H

L

S

S

F

Y

I

I

R

A

E

A

G

G

E

H

S

T

K

D

G

G

Q

A

L

R

L

L

L

V

D

A

G

G

R

G

N

K

A

Q

G

I

L

L

A

Q

A

E

A

T

I

G

G

G

-

T

-

Y

-

V

-

E

P

P

T

T

I

I

F

F

V

D

D

G

V

V

D

N

P

N

N

A

A

M

S

R

L

I

S

A

R

Q

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

L

L

V

S

V

V

T

L

R

T

F

F

T

D

S

T

E

A

E

E

Q

E

A

A

L

I

Q

Q

L

I

A

A

N

N

D

D

S

T

Q

P

Y

Y

G

G

L

L

G

A

A

A

V

V

W

W

T

T

R

A

D

N

L

L

S

S

R

K

A

A

H

H

R

L

M

T

S

A

R

R

R

A

L

L

K

R

A

A

G

G

S

S

V

V

F

W

V

V

N

N

N

Q

Y

Y

N
x
D

D

G

G

G

D

D

M

M

T

T

V

A

P

P

F
|
F

G

G

Y

F

K

K

Q

Q

S

S

G

G

N

N

G

G

R

R

D
|
D

K

K

S

S

L

L

H

H

A

A

L

F

E

D

K

K

F

Y

T

T

E

E

L

L

K

K

T

S

I

T

W

W

I

I

S

K

L

L

active site: N166 (= N168), E265 (= E267), A300 (≠ C302), D476 (= D474)
binding 1h-indol-3-ylacetic acid: N166 (= N168), F167 (= F169), W174 (= W176), F294 (≠ Y296), V299 (= V301), A300 (≠ C302), T301 (≠ I303), D457 (≠ N455), F465 (= F463)
binding 1,4-dihydronicotinamide adenine dinucleotide: I162 (= I164), V163 (= V165), P164 (= P166), W165 (= W167), N166 (= N168), K189 (= K191), P190 (= P192), S191 (= S193), E192 (= E194), G222 (= G224), H223 (= H225), G226 (= G228), K227 (≠ Q229), F240 (= F242), T241 (= T243), G242 (= G244), S243 (= S245), I246 (≠ T248), L250 (= L252), Y253 (≠ D255), E265 (= E267), A266 (= A268), G267 (= G269), A300 (≠ C302), Q347 (≠ H349), E399 (= E397), F401 (= F399)

5gtlA NADPH complex structure of aldehyde dehydrogenase from bacillus cereus
43% identity, 96% coverage: 19:494/495 of query aligns to 16:491/491 of 5gtlA

query
sites
5gtlA

E

E

N

I

R

K

L

M

F

F

I

I

N

N

G

G

E

E

Y

F

T

V

A

S

A

A

A

I

E

G

N

G

E

K

T

T

F

F

E

E

T

T

V

Y

D

N

P

P

V

A

T

T

Q

E

A

D

P

V

L

L

A

A

K

V

I

V

A

C

R

E

G

A

K

Q

S

E

V

E

D

D

I

I

D

D

R

A

A

A

M

V

S

K

A

A

R

R

G

S

V

A

F

F

E

E

R

S

G

G

D

P

W

W

S

A

L

E

S

M

S

T

P

T

A

A

K

E

R

R

K

A

A

H

V

L

L

I

N

Y

K

K

L

L

A

A

D

D

L

L

M

I

E

E

A

E

H

H

A

R

E

E

L

L

A

A

L

Q

L

L

E

E

T

A

L

L

D

D

T

N

G

G

K

K

P

P

I

Y

R

Q

H

V

S

A

L

L

R

D

D

D

I

I

P

S

G

A

A

T

A

V

R

E

A

N

I

Y

R

R

W

Y

Y

Y

A

A

E

G

A

W

I

T

D

T

K

K

V

I

Y

I

G

G

E

Q

V

T

A

I

T

P

T

I

S

S

S

K

H

D

E

Y

L

L

A

N

M

Y

I

T

V

R

R

H

E

E

P

P

V

V

G

G

V

V

I

V

A

G

A

Q

I
|
I

V
x
I

P
|
P

W
|
W

N
|
N

F

F

P

P

L

L

L

V

L

M

T

S

C

S

W

W

K

K

L

M

G

G

P

A

A

A

L

L

A

A

A

T

G

G

N

C

S

T

V

I

I

V

L

L

K
|
K

P

P

S
x
A

E
|
E

K
x
Q

S

T

P

P

L

L

S

S

A

L

I

L

R

Y

L

A

A

A

G

K

L

L

A

F

K

K

E

E

A

A

G

G

L

F

P

P

D

N

G

G

V

V

L

V

N

N

V

F

V

V

T

P

G
|
G

F
|
F

G
|
G

H

P

E

E

A

A

G
|
G

Q
x
A

A

A

L

I

S
x
V

R

N

H

H

N

H

D

D

I

I

D

D

A

K

I

V

A

A

F
|
F

T

T

G
|
G

S
|
S

T

T

R

V

T
|
T

G

G

K

K

Q
x
Y

L

I

L

M

K

R

D

Q

A

S

G

A

D

E

S

M

N

-

M

I

K

K

R

H

V

V

W

T

L

L

E
|
E

A
x
L

G
|
G

G

G

K

K

S

S

A

P

N

N

I

I

V

I

F

L

A

E

D

D

C

A

P

-

D

D

L

L

Q

E

A

A

A

I

S

N

A

G

T

A

A

F

A

Q

G

G

I

I

F

M

Y

Y

N

N

Q

H

G

G

Q

Q

V

N

C
|
C

I

S

A

A

G

G

T

S

R

R

L

V

L

F

L

V

E

H

E

R

S

K

I

H

A

Y

D

E

E

T

F

V

L

V

A

D

L

A

L

L

K

V

Q

K

Q

M

A

A

Q

N

N

N

W

V

Q

K

P

L

G

G

H

A

P

G

L

M

D

E

P

K

A

E

T

T

T

E

M

M

G

G

T

P

L

L

I

V

D

S

C

K

A

K

H
x
Q

A

Q

D

E

S
x
R

V

V

H

L

S

N

F

Y

I

I

R

E

E

Q

G

G

E

K

S

K

K

E

G

G

Q

A

L

T

L

V

L

A

D

A

G

G

R

G

N

E

A

R

G

A

L

L

A

E

A

K

A

G

-

Y

-

F

I

V

G

K

P

P

T

T

I

V

F

F

V

T

D

D

V

V

D

T

P

D

N

D

A

M

S

T

L

I

S

V

R

K

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

L

V

V

V

T

L

R

P

F

F

T

D

S

S

E

T

E

E

Q

E

A

V

L

I

Q

E

L

R

A

A

N

N

D

N

S

S

Q

S

Y

Y

G

G

L

L

G

A

A

A

A

G

V

V

W

W

T

T

R

Q

D

N

L

I

S

K

R

T

A

G

H

H

R

Q

M

V

S

A

R

N

R

K

L

L

K

K

A

A

G

G

S

T

V

V

F

W

V

I

N

N

N

D

Y

Y

N

N

D

L

G

E

D

N

M

A

T

A

V

A

P

P

F

F

G

G

Y

Y

K

K

Q

Q

S

S

G

G

N

I

G

G

R

R

D
x
E

K

L

S

G

L

S

H

Y

A

A

L

L

E

D

K

N

F

Y

T

T

E

E

L

V

K

K

T

S

I

V

W

W

I

V

S

N

L

I

E

K

active site: N165 (= N168), K188 (= K191), E263 (= E267), C297 (= C302), E394 (= E397), E471 (≠ D474)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: I161 (= I164), I162 (≠ V165), P163 (= P166), W164 (= W167), N165 (= N168), K188 (= K191), A190 (≠ S193), E191 (= E194), Q192 (≠ K195), G219 (= G222), F220 (= F223), G221 (= G224), G225 (= G228), A226 (≠ Q229), V229 (≠ S232), F239 (= F242), G241 (= G244), S242 (= S245), T245 (= T248), Y248 (≠ Q251), E263 (= E267), L264 (≠ A268), G265 (= G269), C297 (= C302), Q344 (≠ H349), R347 (≠ S352), E394 (= E397), F396 (= F399)

5gtkA NAD+ complex structure of aldehyde dehydrogenase from bacillus cereus
43% identity, 96% coverage: 19:494/495 of query aligns to 16:491/491 of 5gtkA

query
sites
5gtkA

E

E

N

I

R

K

L

M

F

F

I

I

N

N

G

G

E

E

Y

F

T

V

A

S

A

A

A

I

E

G

N

G

E

K

T

T

F

F

E

E

T

T

V

Y

D

N

P

P

V

A

T

T

Q

E

A

D

P

V

L

L

A

A

K

V

I

V

A

C

R

E

G

A

K

Q

S

E

V

E

D

D

I

I

D

D

R

A

A

A

M

V

S

K

A

A

R

R

G

S

V

A

F

F

E

E

R

S

G

G

D

P

W

W

S

A

L

E

S

M

S

T

P

T

A

A

K

E

R

R

K

A

A

H

V

L

L

I

N

Y

K

K

L

L

A

A

D

D

L

L

M

I

E

E

A

E

H

H

A

R

E

E

L

L

A

A

L

Q

L

L

E

E

T

A

L

L

D

D

T

N

G

G

K

K

P

P

I

Y

R

Q

H

V

S

A

L

L

R

D

D

D

I

I

P

S

G

A

A

T

A

V

R

E

A

N

I

Y

R

R

W

Y

Y

Y

A

A

E

G

A

W

I

T

D

T

K

K

V

I

Y

I

G

G

E

Q

V

T

A

I

T

P

T

I

S

S

S

K

H

D

E

Y

L

L

A

N

M

Y

I

T

V

R

R

H

E

E

P

P

V

V

G

G

V

V

I

V

A

G

A

Q

I
|
I

V
x
I

P
|
P

W
|
W

N
|
N

F

F

P

P

L

L

L

V

L

M

T

S

C

S

W

W

K

K

L

M

G

G

P

A

A

A

L

L

A

A

A

T

G

G

N

C

S

T

V

I

I

V

L

L

K
|
K

P

P

S
x
A

E
|
E

K

Q

S

T

P

P

L

L

S

S

A

L

I

L

R

Y

L

A

A

A

G

K

L

L

A

F

K

K

E

E

A

A

G

G

L

F

P

P

D

N

G

G

V

V

L

V

N

N

V

F

V

V

T

P

G

G

F

F

G
|
G

H

P

E

E

A

A

G
|
G

Q
x
A

A

A

L

I

S
x
V

R

N

H

H

N

H

D

D

I

I

D

D

A

K

I

V

A

A

F
|
F

T
|
T

G
|
G

S
|
S

T

T

R

V

T
|
T

G

G

K

K

Q
x
Y

L

I

L

M

K

R

D

Q

A

S

G

A

D

E

S

M

N

-

M

I

K

K

R

H

V

V

W

T

L

L

E
|
E

A
x
L

G

G

K

K

S

S

A

P

N

N

I

I

V

I

F

L

A

E

D

D

C

A

P

-

D

D

L

L

Q

E

A

A

A

I

S

N

A

G

T

A

A

F

A

Q

G

G

I

I

F

M

Y

Y

N

N

Q

H

G

G

Q

Q

V

N

C
|
C

I

S

A

A

G

G

T

S

R

R

L

V

L

F

L

V

E

H

E

R

S

K

I

H

A

Y

D

E

E

T

F

V

L

V

A

D

L

A

L

L

K

V

Q

K

Q

M

A

A

Q

N

N

N

W

V

Q

K

P

L

G

G

H

A

P

G

L

M

D

E

P

K

A

E

T

T

T

E

M

M

G

G

T

P

L

L

I

V

D

S

C

K

A

K

H
x
Q

A

Q

D

E

S
x
R

V

V

H

L

S

N

F

Y

I

I

R

E

E

Q

G

G

E

K

S

K

K

E

G

G

Q

A

L

T

L

V

L

A

D

A

G

G

R

G

N

E

A

R

G

A

L

L

A

E

A

K

A

G

-

Y

-

F

I

V

G

K

P

P

T

T

I

V

F

F

V

T

D

D

V

V

D

T

P

D

N

D

A

M

S

T

L

I

S

V

R

K

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

L

V

V

V

T

L

R

P

F

F

T

D

S

S

E

T

E

E

Q

E

A

V

L

I

Q

E

L

R

A

A

N

N

D

N

S

S

Q

S

Y

Y

G

G

L

L

G

A

A

A

A

G

V

V

W

W

T

T

R

Q

D

N

L

I

S

K

R

T

A

G

H

H

R

Q

M

V

S

A

R

N

R

K

L

L

K

K

A

A

G

G

S

T

V

V

F

W

V

I

N

N

N

D

Y

Y

N

N

D

L

G

E

D

N

M

A

T

A

V

A

P

P

F

F

G

G

Y

Y

K

K

Q

Q

S

S

G

G

N

I

G

G

R

R

D
x
E

K

L

S

G

L

S

H

Y

A

A

L

L

E

D

K

N

F

Y

T

T

E

E

L

V

K

K

T

S

I

V

W

W

I

V

S

N

L

I

E

K

active site: N165 (= N168), K188 (= K191), E263 (= E267), C297 (= C302), E394 (= E397), E471 (≠ D474)
binding nicotinamide-adenine-dinucleotide: I161 (= I164), I162 (≠ V165), P163 (= P166), W164 (= W167), N165 (= N168), K188 (= K191), A190 (≠ S193), E191 (= E194), G221 (= G224), G225 (= G228), A226 (≠ Q229), V229 (≠ S232), F239 (= F242), T240 (= T243), G241 (= G244), S242 (= S245), T245 (= T248), Y248 (≠ Q251), E263 (= E267), L264 (≠ A268), C297 (= C302), Q344 (≠ H349), R347 (≠ S352), E394 (= E397), F396 (= F399)

7uyyA The crystal structure of the pseudomonas aeruginosa aldehyde dehydrogenase encoded by the pa4189 gene in complex with nadh (see paper)
45% identity, 97% coverage: 13:491/495 of query aligns to 14:493/496 of 7uyyA

query
sites
7uyyA

A

A

L

A

S

T

L

L

A

D

I

L

E

P

N

Q

R

R

L

A

F

F

I

I

N

D

G

G

E

G

Y

F

T

R

A

D

A

A

A

C

E

G

N

G

E

R

T

T

F

F

E

A

T

S

V

T

D

N

P

P

V

A

T

T

Q

G

A

E

P

L

L

L

A

A

K

Q

I

V

A

A

R

A

G

C

K

D

S

A

V

E

D

D

I

V

D

G

R

H

A

A

M

V

S

A

A

S

A

A

R

R

G

R

V

A

F

F

E

E

R

D

G

G

D

R

W

W

S

R

L

S

S

R

S

T

P

P

A

A

K

E

R

R

K

K

A

A

V

A

L

L

N

L

K

R

L

L

A

A

D

E

L

L

M

L

E

E

A

E

H

H

A

L

E

L

E

E

L

L

A

A

L

V

L

M

E

E

T

S

L

L

D

D

T

S

G

G

K

K

P

P

I

I

R

R

H

E

S

C

L

Q

R

H

D

T

D

D

I

L

P

P

G

E

A

T

A

I

R

N

A

T

I

L

R

R

W

W

Y

H

A

A

E

E

A

L

I

I

D

D

K

K

V

I

Y

Y

G

D

E

S

V

T

A

A

T

P

T

V

S

G

S

S

H

A

E

A

L

L

A

A

M

M

I

V

V

V

R

R

E

E

P

P

V

I

G

G

V

V

I

V

A

G

A

L

I
x
V

V
x
L

P
|
P

W
|
W

N

N

F

F

P

P

L

L

L

M

T

L

C

A

W

W

K

K

L

I

G

G

P

P

A

A

L

L

A

A

G

G

N

C

S

S

V

V

I

V

L

V

K
|
K

P
|
P

S
x
A

E

P

K

E

S

T

P

S

L

L

S

T

A

A

I

L

R

R

L

V

A

A

G

E

L

L

A

A

K

S

E

Q

A

A

G

G

L

I

P

P

D

A

G

G

V

V

L

F

N

N

V

V

T

P

G

G

F

G

G
|
G

H
x
R

E

E

A

A

G
|
G

Q
x
E

A

P

L

L

S

G

R

R

H

H

N

P

D

D

I

V

D

A

A

M

I

V

A

S

F
|
F

T
|
T

G
|
G

S
|
S

T

T

R

A

T
|
T

G

G

K

R

Q
x
L

L
x
F

L

L

K

K

D
x
Y

A

A

G

A

D

E

S

S

N

N

M

L

K

K

R

R

V

V

W

V

L

L

E

E

A
x
C

G
|
G

G

G

K

K

S

N

A

P

N

A

I

V

V

V

F

M

A

N

D

D

C

V

P

E

D

D

L

L

Q

D

Q

L

A

V

A

A

S

Q

A

H

T

V

A

V

A

N

G

G

I

A

F

F

Y

W

N

N

Q

M

G

G

Q

E

V

N

C
|
C

I

S

A

A

G

S

T

S

R

R

L

L

L

I

L

V

E

H

E

A

S

E

I

V

A

R

D

E

E

A

F

L

L

L

A

E

L

R

L

I

K

G

Q

A

Q

Q

A

L

Q

R

N

E

W

W

Q

R

P

M

G

G

H

D

P

P

L

L

D

D

P

P

A

R

T

N

T

R

M

L

G

G

T

A

L

L

I

V

D

S

C

P

A

A

H
|
H

A

F

D

E

S
x
K

V

V

H

R

S

A

F

Y

I

L

R

D

E

Q

G

A

E

R

S

T

K

E

G

R

Q

L

L

A

L

V

L

R

D

F

G

G

R

G

N

A

A

T

G

E

L

A

A

G

A

I

A

F

I

V

G

E

P

P

T

T

I

V

F

V

V

D

D

G

V

V

D

S

P

P

N

H

A

S

S

R

L

L

S

F

R

R

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

L

L

L

V

S

V

V

T

T

R

S

F

F

T

D

S

D

E

I

E

D

Q

E

A

A

L

I

Q

A

L

L

A

A

N

N

D

D

S

T

Q

V

Y

Y

G

G

L

L

G

A

A

A

A

S

V

A

W

Y

T

T

R

G

D

S

L

L

S

R

R

H

A

A

H

L

R

R

M

L

S

S

R

R

R

E

L

I

K

R

A

A

G

G

S

I

V

V

F

T

V

V

N

N

N

C

Y

F

N

G

D

E

G

G

D

D

M

A

T

S

V

T

P

P

F

F

G

G

Y

Y

K

K

Q

E

S

S

G

G

-

F

N

G

G

G

R

R

D

D

K

K

S

S

L

V

H

W

A

A

L

H

E

D

K

Q

F

Y

T

T

E

E

L

L

K

K

T

T

I

I

W

W

I

I

binding 1,4-dihydronicotinamide adenine dinucleotide: V165 (≠ I164), L166 (≠ V165), P167 (= P166), W168 (= W167), K192 (= K191), P193 (= P192), A194 (≠ S193), G225 (= G224), R226 (≠ H225), G229 (= G228), E230 (≠ Q229), F243 (= F242), T244 (= T243), G245 (= G244), S246 (= S245), T249 (= T248), L252 (≠ Q251), F253 (≠ L252), Y256 (≠ D255), C269 (≠ A268), G270 (= G269), C303 (= C302), H350 (= H349), K353 (≠ S352), E398 (= E397), F400 (= F399)

4o6rA Crystal structure of a putative aldehyde dehydrogenase from burkholderia cenocepacia
43% identity, 96% coverage: 18:494/495 of query aligns to 2:480/489 of 4o6rA

query
sites
4o6rA

I

M

E

Q

N

T

R

Q

L

L

F

F

I

I

N

D

G

G

E

R

Y

F

T

V

A

D

A

A

A

V

E

D

N

R

E

G

T

T

F

I

E

D

T

V

V

L

D

N

P

P

V

H

T

D

Q

G

A

S

P

V

L

I

A

T

K

K

I

I

A

A

R

A

G

A

K

T

S

A

V

A

D

D

I

V

D

D

R

L

A

A

M

V

S

D

A

A

R

T

G

R

V

A

F

F

E

P

R

A

G

-

D

-

W

W

S

S

L

A

S

M

S

P

P

A

A

A

K

E

R

R

K

G

A

R

V

L

L

L

N

L

K

R

L

L

A

A

D

D

L

A

M

I

E

E

A

A

H

N

A

T

E

E

E

A

L

L

A

A

L

Q

L

L

E

E

T

S

L

L

D

D

T

T

G

G

K

H

P

P

I

I

R

R

H

D

S

S

L

R

R

A

D

L

D

D

I

V

P

P

G

R

A

T

A

A

R

A

A

C

I

F

R

R

W

Y

Y

F

A

G

E

G

A

M

I

A

D

D

K

K

V

L

Y

Q

G

G

E

S

V

V

A

I

T

P

T

V

S

D

S

T

H

G

E

F

L

L

A

N

M

Y

I

V

V

Q

R

R

E

A

P

P

V

I

G

G

V

V

I

V

A

G

A

Q

I
|
I

V
|
V

P

P

W

W

N
|
N

F

F

P

P

L

L

L

M

L

F

T

T

C

S

W

W

K

K

L

M

G

G

P

P

A

A

L

L

A

A

G

G

N

N

S

T

V

V

I

V

L

L

K
|
K

P
|
P

S
|
S

E
|
E

K

I

S

T

P

P

L

L

S

S

A

T

I

L

R

R

L

I

A

V

G

E

L

L

A

M

K

A

E

E

A

V

G

G

L

F

P

P

D

A

G

G

V

V

L

V

N

N

V

I

V

V

T

P

G

G

F

Y

G
|
G

H

H

E

T

A

A

G
|
G

Q
|
Q

A

R

L

L

S

A

R

E

H

H

N

P

D

G

I

V

D

G

A

K

I

I

A

A

F
|
F

T
|
T

G
|
G

S
|
S

T

T

R

A

T
|
T

G

G

K

R

Q
x
R

L
x
I

L

V

K

-

D

E

A

A

G

S

D

Q

S

G

N

N

M

L

K

K

R

R

V

V

W

Q

L

L

E
|
E

A

L

G

G

K

K

S

G

A

A

N

N

I

I

V

V

F

F

A

D

D

D

C

A

P

-

D

N

L

L

Q

D

Q

A

A

A

A

I

S

N

A

G

T

A

A

A

A

W

G

A

I

I

F

F

Y

H

N

N

Q

Q

G

G

Q

Q

V

A

C
|
C

I

I

A

A

G

G

T

S

R

R

L

L

L

V

L

L

E

H

E

E

S

R

I

I

A

A

D

D

E

A

F

F

L

L

A

E

L

R

L

F

K

V

Q

A

Q

L

A

A

Q

S

N

S

W

I

Q

R

P

I

G

G

H

N

P

P

L

L

D

D

P

P

A

N

T

T

T

E

M

M

G

G

T

P

L

L

I

T

D

S

C

K

A

Q

H

H

A

L

D

D

S

R

V

V

H

L

S

S

F

Y

I

V

R

D

E

V

G

A

E

R

S

E

K

Q

G

G

Q

G

L

R

L

V

L

L

D

T

G

G

R

G

N

S

A

A

G

P

L

Q

A

D

A

P

A

A

I

L

G

A

-

N

-

G

-

Y

-

V

-

R

P

P

T

T

I

I

F

V

V

E

D

A

V

K

D

H

P

A

N

T

A

D

S

R

L

V

S

A

R

Q

E

E

E
|
E

I

V

F

F

G

G

P

P

V

F

L

V

V

T

V

V

T

L

R

R

F

F

T

G

S

S

E

D

Q

E

A

A

L

L

Q

A

L

I

A

A

N

N

D

A

S

T

Q

E

Y

Y

G

G

L

L

G

G

A

S

A

G

V

L

W

W

T

T

R

N

D

D

L

L

S

S

R

R

A

A

H

H

R

R

M

M

S

A

R

A

R

R

L

I

K

D

A

A

G

G

S

M

V

C

F

W

V

I

N

N

N

C

Y

Y

N

K

D

R

G

V

D

N

M

P

T

G

V

S

P

P

F

F

G

G

Y

V

K

G

Q

K

S

S

G

G

N

Y

G

G

R

R

D
x
E

K

M

S

G

L

F

H

E

A

A

L

M

E

H

K

D

F

Y

T

T

E

E

L

A

K

R

T

S

I

V

W

W

I

V

S

N

L

V

E

D

active site: N150 (= N168), K173 (= K191), E248 (= E267), C282 (= C302), E383 (= E397), E460 (≠ D474)
binding adenosine monophosphate: I146 (= I164), V147 (= V165), K173 (= K191), P174 (= P192), S175 (= S193), E176 (= E194), G206 (= G224), G210 (= G228), Q211 (= Q229), F224 (= F242), T225 (= T243), G226 (= G244), S227 (= S245), T230 (= T248), R233 (≠ Q251), I234 (≠ L252)

7radA Crystal structure analysis of aldh1b1
43% identity, 96% coverage: 20:493/495 of query aligns to 13:488/493 of 7radA

query
sites
7radA

N

N

R

Q

L

L

F

F

I

I

N

N

G

N

E

E

Y

W

T

Q

A

D

A

A

A

V

E

S

N

K

E

K

T

T

F

F

E

P

T

T

V

V

D

N

P

P

V

T

T

T

Q

G

A

E

P

V

L

I

A

G

K

H

I

V

A

A

R

E

G

G

K

D

S

R

V

A

D

D

I

V

D

D

R

R

A

A

M

V

S

K

A

A

R

R

G

E

V

A

F

F

E

R

R

L

G

G

D

S

-

P

W

W

S

R

L

R

S

M

S

D

P

A

A

S

K

E

R

R

K

G

A

R

V

L

L

L

N

N

K

R

L

L

A

A

D

D

L

L

M

V

E

E

A

R

H

D

A

R

E

V

E

Y

L

L

A

A

L

S

L

L

E

E

T

T

L

L

D

D

T

N

G

G

K

K

P

P

I

F

R

Q

H

E

S

S

L

Y

R

A

D
x
L

D
|
D

I

L

P

D

G
x
E

A

V

A

I

R

K

A

V

I

Y

R

R

W

Y

Y

F

A

A

E

G

A

W

I

A

D

D

K

K

V

W

Y

H

G

G

E

K

V

T

A

I

T

P

T

M

S

D

S

G

H

Q

E

H

L

F

A

C

M

F

I

T

V

R

R

H

E

E

P

P

V

V

G

G

V

V

I

C

A

G

A

Q

I
|
I

V
x
I

P
|
P

W
|
W

N
|
N

F
|
F

P

P

L

L

L

V

L
x
M

T

Q

C

G

W

W

K

K

L

L

G

A

P

P

A

A

L

L

A

A

A

T

G

G

N

N

S

T

V

V

I

V

L

M

K
|
K

P
x
V

S
x
A

E
|
E

K

Q

S

T

P

P

L

L

S

S

A

A

I

L

R

Y

L

L

A

A

G

S

L

L

A

I

K

K

E

E

A

A

G

G

L

F

P

P

D

P

G

G

V

V

L

V

N

N

V

I

T

T

G

G

F

Y

G
|
G

H
x
P

E

T

A

A

G
|
G

Q
x
A

A

A

L

I

S

A

R

Q

H

H

N

M

D

D

I

V

D

D

A

K

I

V

A

A

F
|
F

T
|
T

G
|
G

S
|
S

T

T

R

E

T
x
V

G

G

K

H

Q

L

L
x
I

L

Q

K

K

D

A

A

A

G

G

D

D

S

S

N

N

M

L

K

K

R

R

V

V

W

T

L

L

E
|
E

A
x
L

G
|
G

G

G

K

K

S

S

A

P

N

S

I

I

V

V

F

L

A

A

D

D

C

A

P

-

D

D

L

M

Q

E

Q

H

A

A

A

V

S
x
E

A
x
Q

T

C

A

H

A
x
E

G

A

I

L

F

F

Y
x
F

N

N

Q

M

G

G

Q

Q

V

C

C
|
C

I

C

A

A

G

G

T

S

R

R

L

T

L

F

L

V

E

E

S

S

I

I

A

Y

D

N

E

E

F

F

L

L

A

E

L

R

L

T

K

V

Q

E

Q

K

A

A

Q

K

N

Q

W

R

Q

K

P

V

G

G

H

N

P

P

L

F

D

E

P

L

A

D

T

T

T

Q

M

Q

G

G

T

P

L

Q

I

V

D

D

C

K

A

E

H

Q

A

F

D

E

S

R

V

V

H

L

S

G

F

Y

I

I

R

Q

E

L

G

G

E

Q

S

K

K

E

G

G

Q

A

L

K

L

L

D

C

G

G

-

G

-

E

R

R

N

F

A

G

G

E

L

R

A

G

A

F

I

I

G

K

P

P

T

T

I

V

F

F

V

G

D

G

V

V

D

Q

P

D

N

D

A

M

S

R

L

I

S

A

R

K

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

L

Q

V

P

V

L

T

F

R

K

F

F

T

K

S

K

E

I

E

E

Q

E

A

V

L

V

Q

E

L

R

A

A

N

N

D

N

S

T

Q

R

Y

Y

G

G

L
|
L

G

A

A

A

V

V

W

F

T

T

R

R

D

D

L

L

S

D

R

K

A

A

H

M

R

Y

M

F

S

T

R

Q

R

A

L

L

K

Q

A

A

G

G

S

T

V

V

F

W

V

V

N

N

N

T

Y

Y

N
|
N

D

I

G
x
V

D

T

M

C

T

H

V

T

P

P

F
|
F

G

G

Y

F

K

K

Q

E

S

S

G

G

N

N

G

G

R

R

D

E

K

L

S

G

L

E

H

D

A

G

L

L

E

K

K

A

F

Y

T

T

E

E

L

V

K

K

T

T

I

V

W

T

I

I

S

K

L

V

binding nicotinamide-adenine-dinucleotide: I158 (= I164), I159 (≠ V165), P160 (= P166), W161 (= W167), N162 (= N168), M167 (≠ L173), K185 (= K191), V186 (≠ P192), A187 (≠ S193), E188 (= E194), G218 (= G224), P219 (≠ H225), G222 (= G228), A223 (≠ Q229), F236 (= F242), T237 (= T243), G238 (= G244), S239 (= S245), V242 (≠ T248), I246 (≠ L252), E261 (= E267), L262 (≠ A268), G263 (= G269), C295 (= C302), E392 (= E397), F394 (= F399), L420 (= L425), F458 (= F463)
binding 3-(2-methoxyphenyl)-1-(4-phenylphenyl)-6,7,8,9-tetrahydro-5~{H}-imidazo[1,2-a][1,3]diazepine: L113 (≠ D119), D114 (= D120), E117 (≠ G123), F163 (= F169), E281 (≠ S288), Q282 (≠ A289), E285 (≠ A292), F289 (≠ Y296), N450 (= N455), V452 (≠ G457)

7mjdA Crystal structure analysis of aldh1b1
43% identity, 96% coverage: 20:493/495 of query aligns to 13:488/493 of 7mjdA

query
sites
7mjdA

N

N

R

Q

L

L

F

F

I

I

N

N

G

N

E

E

Y

W

T

Q

A

D

A

A

A

V

E

S

N

K

E

K

T

T

F

F

E

P

T

T

V

V

D

N

P

P

V

T

T

T

Q

G

A

E

P

V

L

I

A

G

K

H

I

V

A

A

R

E

G

G

K

D

S

R

V

A

D

D

I

V

D

D

R

R

A

A

M

V

S

K

A

A

R

R

G

E

V

A

F

F

E

R

R

L

G

G

D

S

-

P

W

W

S

R

L

R

S

M

S

D

P

A

A

S

K

E

R

R

K

G

A

R

V

L

L

L

N

N

K

R

L

L

A

A

D

D

L

L

M

V

E

E

A

R

H

D

A

R

E

V

E

Y

L

L

A

A

L

S

L

L

E

E

T

T

L

L

D

D

T

N

G

G

K

K

P

P

I

F

R

Q

H

E

S

S

L

Y

R

A

D
x
L

D
|
D

I

L

P

D

G
x
E

A

V

A

I

R

K

A

V

I

Y

R

R

W

Y

Y

F

A

A

E

G

A

W

I

A

D

D

K

K

V

W

Y

H

G

G

E

K

V

T

A

I

T

P

T

M

S

D

S

G

H

Q

E

H

L

F

A

C

M

F

I

T

V

R

R

H

E

E

P

P

V

V

G

G

V

V

I

C

A

G

A

Q

I
|
I

V
x
I

P
|
P

W
|
W

N
|
N

F
|
F

P

P

L

L

L

V

L
x
M

T

Q

C

G

W

W

K

K

L

L

G

A

P

P

A

A

L

L

A

A

A

T

G

G

N

N

S

T

V

V

I

V

L

M

K
|
K

P
x
V

S
x
A

E
|
E

K

Q

S

T

P

P

L

L

S

S

A

A

I

L

R

Y

L

L

A

A

G

S

L

L

A

I

K

K

E

E

A

A

G

G

L

F

P

P

D

P

G

G

V

V

L

V

N

N

V

I

T

T

G

G

F

Y

G
|
G

H
x
P

E

T

A

A

G
|
G

Q
x
A

A

A

L

I

S

A

R

Q

H

H

N

M

D

D

I

V

D

D

A

K

I

V

A

A

F
|
F

T
|
T

G
|
G

S
|
S

T

T

R

E

T
x
V

G

G

K

H

Q

L

L

I

L

Q

K

K

D

A

A

A

G

G

D

D

S

S

N

N

M

L

K

K

R

R

V

V

W

T

L

L

E
|
E

A
x
L

G
|
G

G

G

K

K

S

S

A

P

N

S

I

I

V

V

F

L

A

A

D

D

C

A

P

-

D

D

L

M

Q

E

Q

H

A

A

A

V

S
x
E

A
x
Q

T

C

A

H

A
x
E

G

A

I

L

F

F

Y
x
F

N

N

Q

M

G

G

Q

Q

V

C

C
|
C

I

C

A

A

G

G

T

S

R

R

L

T

L

F

L

V

E

E