SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_019620489.1 NCBI__GCF_000381785.1:WP_019620489.1 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)

5iuwA Crystal structure of indole-3-acetaldehyde dehydrogenase in complexed with NAD+ and iaa (see paper)
56% identity, 100% coverage: 3:494/494 of query aligns to 3:495/495 of 5iuwA

query
sites
5iuwA

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active site: N166 (= N166), K189 (= K189), E265 (= E265), C300 (= C299), E399 (= E398), D476 (= D475)
binding 1h-indol-3-ylacetic acid: F167 (≠ Y167), M170 (≠ L170), C300 (= C299), D457 (≠ G456), F465 (= F464)
binding nicotinamide-adenine-dinucleotide: I162 (= I162), V163 (≠ T163), P164 (= P164), W165 (= W165), N166 (= N166), K189 (= K189), G222 (= G222), G226 (= G226), K227 (= K227), F240 (= F240), T241 (= T241), G242 (= G242), S243 (= S243), I246 (≠ V246), Y253 (= Y253), E265 (= E265), A266 (= A266), C300 (= C299), E399 (= E398), F401 (= F400)

5iuvA Crystal structure of indole-3-acetaldehyde dehydrogenase in complexed with NAD+ (see paper)
56% identity, 100% coverage: 3:494/494 of query aligns to 3:495/495 of 5iuvA

query
sites
5iuvA

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active site: N166 (= N166), K189 (= K189), E265 (= E265), C300 (= C299), E399 (= E398), D476 (= D475)
binding nicotinamide-adenine-dinucleotide: I162 (= I162), V163 (≠ T163), P164 (= P164), W165 (= W165), N166 (= N166), K189 (= K189), S191 (= S191), G222 (= G222), G226 (= G226), K227 (= K227), F240 (= F240), T241 (= T241), G242 (= G242), S243 (= S243), I246 (≠ V246), Y253 (= Y253), E265 (= E265), A266 (= A266), C300 (= C299), E399 (= E398), F401 (= F400)

7jsoA P. Syringae alda indole-3-acetaldehyde dehydrogenase c302a mutant in complex with NAD+ and iaa (see paper)
56% identity, 100% coverage: 3:494/494 of query aligns to 3:495/495 of 7jsoA

query
sites
7jsoA

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|
K

A

A

L

L

A

A

L

L

H

H

M

M

D

D

V

V

N

D

V

T

L

V

A

V

F
|
F

T

T

G
|
G

S
|
S

T

T

R

K

V
x
I

A

A

G

K

M

Q

L

L

M

M

G

I

Y

Y

A

A

G

G

E

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

P

P

N

N

L

I

V

V

F

F

A

A

D

D

A

A

-

P

D

D

I

L

K

Q

A

A

A

A

A

A

A

D

A

S

S

A

A

A

A

S

A

A

I

I

F

A

C

F

N

N

Q

Q

G

G

E

E

V
|
V

C
x
A

I
x
T

A

A

C

G

S

S

R

R

L

L

Y

L

V

V

D

E

K

R

S

S

I

I

K

K

E

D

E

R

F

F

V

L

A

P

A

M

L

V

V

I

E

E

A

A

A

L

A

G

S

T

F

W

Q

K

P

P

G

G

D

N

P

P

L

L

D

D

P

P

A

A

T

T

T

N

M

V

G

G

P

A

M

L

V

V

D

D

G

T

T

Q

Q

Q

L

M

A

N

I

T

V

V

E

L

R

S

Y

Y

I

I

R

A

S

A

A

G

E

H

E

T

E

D

G

G

G

A

Q

R

V

L

I

V

M

A

G

G

G

G

V

K

P

Q

E

I

Y

L

Q

Q

E

E

G

T

K

G

G

G

F

T

F

Y

A

V

K

E

P

P

T

T

I

I

V

F

D

D

G

G

A

V

H

N

N

N

G

A

M

M

T

R

F

I

V

A

K

Q

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

L

L

A

S

V

V

C

L

E

T

F

F

E

D

T

T

E

A

E

E

E

E

A

A

I

I

A

Q

L

I

A

A

N

N

D

D

S

T

V

P

Y

Y

G

G

L

L

G

A

A

A

A

A

V

V

W

W

T

T

Q

A

N

N

L

L

S

S

R

K

A

A

H

H

R

L

V

T

S

A

R

R

K

A

V

L

E

R

S

A

G

G

M

S

V

V

W

W

V

V

N

N

T

Q

W

Y

G
x
D

E

G

G

G

D

D

S

M

T

T

V

A

P

P

F
|
F

G

G

G

G

V

F

K

K

A

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

Y

Y

T

T

D

E

I

L

K

K

N

S

V

T

L

W

I

I

R

K

L

L

active site: N166 (= N166), E265 (= E265), A300 (≠ C299), D476 (= D475)
binding 1h-indol-3-ylacetic acid: F167 (≠ Y167), W174 (= W174), V299 (= V298), A300 (≠ C299), T301 (≠ I300), D457 (≠ G456), F465 (= F464)
binding 1,4-dihydronicotinamide adenine dinucleotide: I162 (= I162), V163 (≠ T163), P164 (= P164), W165 (= W165), K189 (= K189), E192 (= E192), G222 (= G222), G226 (= G226), K227 (= K227), F240 (= F240), G242 (= G242), S243 (= S243), I246 (≠ V246), A266 (= A266), G267 (= G267), A300 (≠ C299), E399 (= E398), F401 (= F400)

7uyyA The crystal structure of the pseudomonas aeruginosa aldehyde dehydrogenase encoded by the pa4189 gene in complex with nadh (see paper)
47% identity, 100% coverage: 1:492/494 of query aligns to 4:493/496 of 7uyyA

query
sites
7uyyA

M

L

K

L

S

S

Y

R

S

E

E

E

W

Y

Q

A

T

A

Q

I

S

A

K

A

N

T

L

L

S

D

F

L

H

P

N

Q

N

R

A

A

Y

F

I

I

N

D

G

G

G

G

F

F

Q

R

A

D

A

A

V

C

S

G

G

G

D

R

T

T

F

F

P

A

C

S

I

T

N

N

P

P

A

A

T

T

E

G

K

E

L

L

L

L

A

A

D

Q

V

V

A

A

S

A

C

C

D

D

Q

A

A

E

D

D

V

V

D

G

I

H

A

A

V

V

A

A

N

S

A

A

R

R

E

R

V

A

F

F

K

E

S

D

G

G

V

R

W

W

S

R

E

S

I

R

P

T

P

P

R

A

E

E

R

R

K

K

K

A

A

A

M

L

Q

L

K

R

W

L

A

A

N

E

L

L

I

L

E

E

Q

E

H

H

Q

L

D

L

E

E

F

L

A

A

L

V

L

M

D

E

T

S

L

L

D

D

M

S

G

G

K

K

S

P

I

I

S

R

E

E

M

C

V

Q

N

H

I

T

D

D

V

L

P

P

D

E

A

T

I

I

D

N

C

T

I

L

R

R

W

W

T

H

A

A

E

E

S

L

I

I

D

D

K

K

I

I

Y

Y

G

D

E

S

I

T

A

A

P

P

T

V

G

G

D

S

D

A

T

A

L

L

A

A

M

M

I

V

H

V

H

R

Q

E

P

P

V

I

G

G

V

V

V

V

G

G

A

L

I
x
V

T
x
L

P
|
P

W
|
W

N

N

Y

F

P

P

L

L

L

L

M

M

V

L

S

A

W

W

K

K

I

I

A

G

P

P

A

A

L

L

A

A

A

A

G

G

N

C

S

S

V

V

I

V

L

V

K
|
K

P

P

S

A

E

P

K

E

S

T

P

S

L

L

S

T

A

A

L

L

R

R

L

V

A

A

E

E

L

L

A

A

V

S

E

Q

A

A

G

G

I

I

P

P

A

A

G

G

V

V

F

F

N

N

V

V

L

V

P

P

G

G

F

G

G
|
G

H

R

T

E

A

A

G
|
G

K

E

A

P

L

L

A

G

L

R

H

H

M

P

D

D

V

V

N

A

V

M

L

V

A

S

F
|
F

T

T

G
|
G

S
|
S

T

T

R

A

V
x
T

A

G

G

R

M
x
L

L
x
F

M

L

G

K

Y
|
Y

A

A

G

A

E

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

P

P

N

A

L

V

V

V

F

M

A

N

D

D

A

V

-

E

D

D

I

L

K

D

A

L

A

V

A

A

A

Q

A

H

S

V

A

V

A

N

A

G

I

A

F

F

C

W

N

N

Q

M

G

G

E

E

V

N

C
|
C

I

S

A

A

C

S

S

S

R

R

L

L

Y

I

V

V

D

H

K

A

S

E

I

V

K

R

E

E

E

A

F

L

V

L

A

E

A

R

L

I

V

G

E

A

A

Q

A

L

A

R

S

E

F

W

Q

R

P

M

G

G

D

D

P

P

L

L

D

D

P

P

A

R

T

N

T

R

M

L

G

G

P

A

M

L

V

V

D

S

G

P

T

A

Q
x
H

L

F

A

E

I
x
K

V

V

E

R

R

A

Y

Y

I

L

R

D

S

Q

A

A

E

R

E

T

E

E

G

R

G

L

Q

A

V

V

I

R

M

F

G

G

G

G

V

A

P

T

E

E

Y

-

Q

-

E

-

G

-

K

A

G

G

F

I

F

F

A

V

K

E

P

P

T

T

I

V

V

V

D

D

G

G

A

V

H

S

N

P

G

H

M

S

T

R

F

L

V

F

K

R

E

E

E

E

I

I

F
|
F

G

G

P

P

V

L

L

L

A

S

V

V

C

T

E

S

F

F

E

D

T

D

E

I

E

D

E

E

A

A

I

I

A

A

L

L

A

A

N

N

D

D

S

T

V

V

Y

Y

G

G

L

L

G

A

A

A

A

S

V

A

W

Y

T

T

Q

G

N

S

L

L

S

R

R

H

A

A

H

L

R

R

V

L

S

S

R

R

K

E

V

I

E

R

S

A

G

G

M

I

V

V

W

T

V

V

N

N

T

C

W

F

G

G

E

E

G

G

D

D

S

A

T

S

V

T

P

P

F

F

G

G

G

G

V

Y

K

K

A

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

Y

Y

T

T

D

E

I

L

K

K

N

T

V

I

L

W

I

I

binding 1,4-dihydronicotinamide adenine dinucleotide: V165 (≠ I162), L166 (≠ T163), P167 (= P164), W168 (= W165), K192 (= K189), G225 (= G222), G229 (= G226), F243 (= F240), G245 (= G242), S246 (= S243), T249 (≠ V246), L252 (≠ M249), F253 (≠ L250), Y256 (= Y253), C269 (≠ A266), G270 (= G267), C303 (= C299), H350 (≠ Q346), K353 (≠ I349), F400 (= F400)

4pz2B Structure of zm aldh2-6 (rf2f) in complex with NAD (see paper)
46% identity, 96% coverage: 21:494/494 of query aligns to 14:488/494 of 4pz2B

query
sites
4pz2B

Y

F

I

I

N

N

G

G

G

S

F

F

Q

V

A

D

A

A

V

V

S

S

G

G

D

R

T

T

F

F

P

D

C

T

I

R

N

D

P

P

A

R

T

T

E

G

K

G

L

V

L

I

A

A

D

S

V

V

A

A

S

E

C

A

D

D

Q

K

A

E

D

D

V

V

D

D

I

L

A

A

V

V

A

R

N

A

A

A

R

R

E

A

V

A

F

F

K

D

S

H

G

G

V

E

W

W

S

P

E

R

I

M

P

S

P

G

R

S

E

E

R

R

K

G

K

R

A

I

M

M

Q

A

K

R

W

L

A

A

N

D

L

L

I

V

E

E

Q

E

H

H

Q

A

D

G

E

E

F

L

A

A

L

A

L

L

D

E

T

S

L

L

D

D

M

A

G

G

K

K

S

H

I

P

S

A

E

V

M

T

V

R

N

A

I

V

D

D

V

V

P

G

D

N

A

A

I

A

D

G

C

S

I

L

R

R

W

Y

T

F

A

A

E

G

S

A

I

A

D

D

K

K

I

I

Y

H

G

G

E

E

I

T

A

L

P

K

T

M

G

P

D

G

D

Q

T

F

L

Q

A

G

M

H

I

T

H

L

H

R

Q

E

P

P

V

L

G

G

V

V

V

A

G

G

A

V

I
|
I

T
x
I

P
|
P

W
|
W

N
|
N

Y

F

P

P

L

S

L

T

M
|
M

V

F

S

A

W

V

K

K

I

V

A

A

P

P

A

A

L

L

A

A

A

A

G

G

N

C

S

A

V

L

I

V

L

V

K
|
K

P

P

S
x
A

E
|
E

K

Q

S

T

P

P

L

L

S

S

A

A

L

L

R

Y

L

L

A

A

E

Q

L

L

A

A

V

K

E

Q

A

A

G

G

I

V

P

P

A

D

G

G

V

V

F

I

N

N

V

V

L

V

P

P

G

G

F

F

G
|
G

H

P

T

T

A

A

G
|
G

K

A

A

A

L

L

A

A

L

S

H

H

M

M

D

D

V

V

N

D

V

M

L

V

A

S

F
|
F

T
|
T

G
|
G

S
|
S

T

T

R

E

V
|
V

A

G

G

R

M

L

L

I

M

M

G

K

Y

A

A

S

G

A

E

E

S

S

N

N

M

L

K

K

R

P

V

V

W

Y

L

L

E
|
E

A
x
L

G

G

G

G

K

K

S

S

P

P

N

L

L

I

V

V

F

F

A

D

D

D

A

A

D

D

I

L

K

D

A

M

A

A

A

V

A

E

A

L

S

A

A

V

A

G

A

A

I

S

F

F

C

F

N

N

Q

K

G

G

E

E

V

A

C
|
C

I

V

A

A

C

A

S

S

R

R

L

V

Y

Y

V

V

D

Q

K

E

S

R

I

V

K

Y

E

D

E

R

F

F

V

E

A

E

A

R

L

L

V

A

E

E

A

R

A

M

A

R

S

S

F

W

Q

V

P

V

G

G

D

D

P

P

L

F

-

S

D

D

P

P

A

R

T

A

T

D

M

Q

G

G

P

P

M

Q

V

V

D

D

G

K

T

A

Q

Q

L

Y

A

E

I

R

V

V

E

L

R

S

Y

Y

I

I

R

D

S

H

A

G

E

K

E

R

E

E

G

G

G

A

Q

T

V

L

I

L

M

T

G

G

G

G

V

R

P

P

E

C

Y

A

Q

P

E

E

G

G

K

K

G

G

F

Y

F

Y

A

I

K

E

P

P

T

T

I

V

V

F

D

T

G

N

A

V

H

K

N

E

G

D

M

M

T

I

F

I

V

A

K

K

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

L

M

A

C

V

L

C

M

E

K

F

F

E

K

T

T

E

V

E

E

E

E

A

A

I

I

A

A

L

R

A

A

N

N

D

D

S

T

V

R

Y

Y

G

G

L

L

G

G

A

A

A

G

V

V

W

V

T

T

Q

R

N

D

L

L

S

D

R

V

A

A

H

N

R

R

V

V

S

V

R

R

K

S

V

V

E

R

S

A

G

G

M

V

V

V

W

W

V

V

N

N

T

C

W

Y

G

F

E

A

G

M

D

G

S

S

T

D

V

C

P

P

F

F

G

G

G

G

V

R

K

K

A

M

S

S

G

G

N

F

G

G

R

K

D
|
D

K

E

S

G

L

M

H

H

A

A

L

L

E

D

K

K

Y

Y

T

L

D

A

I

V

K

K

N

S

V

V

L

V

I

T

R

P

L

L

active site: N159 (= N166), K182 (= K189), E258 (= E265), C292 (= C299), E392 (= E398), D469 (= D475)
binding nicotinamide-adenine-dinucleotide: I155 (= I162), I156 (≠ T163), P157 (= P164), W158 (= W165), N159 (= N166), M164 (= M171), K182 (= K189), A184 (≠ S191), E185 (= E192), G215 (= G222), G219 (= G226), F233 (= F240), T234 (= T241), G235 (= G242), S236 (= S243), V239 (= V246), E258 (= E265), L259 (≠ A266), C292 (= C299), E392 (= E398), F394 (= F400)

Q9HWJ2 Aminoacetaldehyde dehydrogenase; ACTAL dehydrogenase; EC 1.2.1.- from Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1) (see paper)
47% identity, 100% coverage: 1:492/494 of query aligns to 4:493/496 of Q9HWJ2

query
sites
Q9HWJ2

M

L

K

L

S

S

Y

R

S

E

E

E

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Y

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A

T

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A

N

T

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F

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I

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G

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E

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x
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A

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P

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F

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G

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Y

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A

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-

F

N

G

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R

R

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D

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A

A

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I

I

L166 (≠ T163) binding NADH
W168 (= W165) binding NADH
K192 (= K189) binding NADH
S246 (= S243) binding NADH
T249 (≠ V246) binding NADH
Y256 (= Y253) binding NADH
C269 (≠ A266) binding NADH
K353 (≠ I349) binding NADH
E398 (= E398) binding NADH
E457 (= E457) Important in defining aldehyde specificity; mutation E->G,Q: High decrease in catalytic efficiency with ACTAL and APAL as substrates.

P20000 Aldehyde dehydrogenase, mitochondrial; ALDH class 2; ALDH-E2; ALDHI; EC 1.2.1.3 from Bos taurus (Bovine) (see 2 papers)
45% identity, 97% coverage: 16:494/494 of query aligns to 38:515/520 of P20000

query
sites
P20000

F

L

H

Y

N

N

N

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A

I

Y

F

I

I

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N

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E

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A

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x
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A

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A

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E

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IPW 186:188 (≠ TPW 163:165) binding NAD(+)
N189 (= N166) Transition state stabilizer
KVAE 212:215 (≠ KPSE 189:192) binding NAD(+)
G245 (= G222) binding NAD(+)
GSTEVG 265:270 (≠ GSTRVA 242:247) binding NAD(+)
E288 (= E265) binding NAD(+)
EIF 419:421 (= EIF 398:400) binding NAD(+)

Sites not aligning to the query:

1:21 modified: transit peptide, Mitochondrion

4pxlA Structure of zm aldh2-3 (rf2c) in complex with NAD (see paper)
45% identity, 96% coverage: 21:494/494 of query aligns to 9:480/486 of 4pxlA

query
sites
4pxlA

Y

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x
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x
A

A

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A

A

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A

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H

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M

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V

A

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L

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M

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N

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L

L

E
|
E

A

L

G
|
G

G

G

K

K

S

S

P

P

N

V

L

I

V

V

F

F

A

D

D

D

A

A

D

D

I

L

K

D

A

M

A

A

A

V

A

N

A

L

S

V

A

N

A

F

A

A

I

T

F

Y

C

T

N

N

Q

K

G

G

E

E

V

I

C
|
C

I

V

A

A

C

G

S

T

R

R

L

I

Y

Y

V

V

D

Q

K

E

S

G

I

I

K

Y

E

D

E

E

F

F

V

V

A

K

A

K

L

A

V

A

E

E

A

L

A

A

A

S

S

K

F

S

Q

V

P

V

G

G

D

D

P

P

L

F

D

N

P

P

A

S

T

V

T

S

M

Q

G

G

P

P

M

Q

V

V

D

D

G

K

T

D

Q
|
Q

L

Y

A

E

I
x
K

V

V

E

L

R

R

Y

Y

I

I

R

D

S

I

A

G

E

K

E

R

E

E

G

G

G

A

Q

T

V

L

I

V

M

T

G

G

G

G

V

K

P

P

E

-

Y

-

Q

C

E

G

G

D

K

K

G

G

F

Y

F

Y

A

I

K

E

P

P

T

T

I

I

V

F

D

T

G

D

A

V

H

K

N

D

G

D

M

M

T

T

F

I

V

A

K

Q

E

D

E
|
E

I

I

F
|
F

G

G

P

P

V

V

L

M

A

A

V

L

C

M

E

K

F

F

E

K

T

T

E

V

E

E

E

E

A

V

I

I

A

Q

L

K

A

A

N

N

D

N

S

T

V

R

Y

Y

G

G

L

L

G

A

A

A

A

G

V

I

W

V

T

T

Q

K

N

N

L

I

S

D

R

V

A

A

H

N

R

T

V

V

S

S

R

R

K

S

V

I

E

R

S

A

G

G

M

A

V

I

W

W

V

I

N

N

T

C

W

Y

G

F

E

A

G

F

D

D

S

P

T

D

V

A

P

P

F

F

G

G

G

G

V

Y

K

K

A

M

S

S

G

G

N

F

G

G

R

K

D
|
D

K

M

S

G

L

M

H

D

A

A

L

L

E

D

K

K

Y

Y

T

L

D

Q

I

T

K

K

N

T

V

V

L

V

I

T

R

P

L

L

active site: N154 (= N166), K177 (= K189), E253 (= E265), C287 (= C299), E384 (= E398), D461 (= D475)
binding nicotinamide-adenine-dinucleotide: I150 (= I162), V151 (≠ T163), P152 (= P164), W153 (= W165), K177 (= K189), E180 (= E192), G210 (= G222), G214 (= G226), A215 (≠ K227), F228 (= F240), G230 (= G242), S231 (= S243), V234 (= V246), E253 (= E265), G255 (= G267), C287 (= C299), Q334 (= Q346), K337 (≠ I349), E384 (= E398), F386 (= F400)

7radA Crystal structure analysis of aldh1b1
44% identity, 97% coverage: 17:494/494 of query aligns to 12:488/493 of 7radA

query
sites
7radA

H

Y

N

N

N

Q

A

L

Y

F

I

I

N

N

G

N

G

E

F

W

Q

Q

A

D

A

A

V

V

S

S

G

K

D

K

T

T

F

F

P

P

C

T

I

V

N

N

P

P

A

T

T

T

E

G

K

E

L

V

L

I

A

G

D

H

V

V

A

A

S

E

C

G

D

D

Q

R

A

A

D

D

V

V

D

D

I

R

A

A

V

V

A

K

N

A

A

A

R

R

E

E

V

A

F

F

K

R

S

L

G

G

V

S

-

P

W

W

S

R

E

R

I

M

P

D

P

A

R

S

E

E

R

R

K

G

K

R

A

L

M

L

Q

N

K

R

W

L

A

A

N

D

L

L

I

V

E

E

Q

R

H

D

Q

R

D

V

E

Y

F

L

A

A

L

S

L

L

D

E

T

T

L

L

D

D

M

N

G

G

K

K

S

P

I

F

S

Q

E

E

M

S

V

Y

N

A

I
x
L

D

D

V

L

P

D

D
x
E

A

V

I

I

D

K

C

V

I

Y

R

R

W

Y

T

F

A

A

E

G

S

W

I

A

D

D

K

K

I

W

Y

H

G

G

E

K

I

T

A

I

P

P

T

M

G

D

D

G

D

Q

T

H

L

F

A

C

M

F

I

T

H

R

H

H

Q

E

P

P

V

V

G

G

V

V

V

C

G

G

A

Q

I
|
I

T
x
I

P
|
P

W
|
W

N
|
N

Y
x
F

P

P

L

L

L

V

M
|
M

V

Q

S

G

W

W

K

K

I

L

A

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

V

S

A

E
|
E

K

Q

S

T

P

P

L

L

S

S

A

A

L

L

R

Y

L

L

A

A

E

S

L

L

A

I

V

K

E

E

A

A

G

G

I

F

P

P

A

P

G

G

V

V

F

V

N

N

V

I

L

I

P

T

G

G

F

Y

G
|
G

H

P

T

T

A

A

G
|
G

K
x
A

A

A

L

I

A

A

L

Q

H

H

M

M

D

D

V

V

N

D

V

K

L

V

A

A

F

F

T
|
T

G
|
G

S
|
S

T

T

R

E

V
|
V

A

G

G

H

M

L

L

I

M

Q

G

K

Y

A

A

A

G

G

E

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

P

P

N

S

L

I

V

V

F

L

A

A

D

D

A

A

D

D

I

M

K

E

A

H

A

A

A

V

A

E

A

Q

S

C

A

H

A
x
E

A

A

I

L

F

F

C
x
F

N

N

Q

M

G

G

E

Q

V

C

C
|
C

I

C

A

A

C

G

S

S

R

R

L

T

Y

F

V

V

D

E

K

E

S

S

I

I

K

Y

E

N

E

E

F

F

V

L

A

E

A

R

L

T

V

V

E

E

A

K

A

A

A

K

S

Q

F

R

Q

K

P

V

G

G

D

N

P

P

L

F

D

E

P

L

A

D

T

T

T

Q

M

Q

G

G

P

P

M

Q

V

V

D

D

G

K

T

E

Q

Q

L

F

A

E

I

R

V

V

E

L

R

G

Y

Y

I

I

R

Q

S

L

A

G

E

Q

E

K

E

E

G

G

G

A

Q

K

V

L

I

L

M

C

G

G

G

G

V

-

P

-

E

E

Y

R

Q

F

E

G

G

E

K

R

G

G

F

F

F

F

A

I

K

K

P

P

T

T

I

V

V

F

D

G

G

G

A

V

H

Q

N

D

G

D

M

M

T

R

F

I

V

A

K

K

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

L

Q

A

P

V

L

C

F

E

K

F

F

E

K

T

K

E

I

E

E

E

E

A

V

I

V

A

E

L

R

A

A

N

N

D

N

S

T

V

R

Y

Y

G

G

L

L

G

A

A

A

A

A

V

V

W

F

T

T

Q

R

N

D

L

L

S

D

R

K

A

A

H

M

R

Y

V

F

S

T

R

Q

K

A

V

L

E

Q

S

A

G

G

M

T

V

V

W

W

V

V

N

N

T

T

W

Y

G
x
N

E

I

G
x
V

D

T

S

C

T

H

V

T

P

P

F

F

G

G

G

G

V

F

K

K

A

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

Y

Y

T

T

D

E

I

V

K

K

N

T

V

V

L

T

I

I

R

K

L

V

binding nicotinamide-adenine-dinucleotide: I158 (= I162), I159 (≠ T163), P160 (= P164), W161 (= W165), N162 (= N166), M167 (= M171), K185 (= K189), E188 (= E192), G218 (= G222), G222 (= G226), A223 (≠ K227), T237 (= T241), G238 (= G242), S239 (= S243), V242 (= V246), E261 (= E265), L262 (≠ A266), C295 (= C299), E392 (= E398), F394 (= F400)
binding 3-(2-methoxyphenyl)-1-(4-phenylphenyl)-6,7,8,9-tetrahydro-5~{H}-imidazo[1,2-a][1,3]diazepine: L113 (≠ I117), E117 (≠ D121), F163 (≠ Y167), E285 (≠ A289), F289 (≠ C293), N450 (≠ G456), V452 (≠ G458)

7mjdA Crystal structure analysis of aldh1b1
44% identity, 97% coverage: 17:494/494 of query aligns to 12:488/493 of 7mjdA

query
sites
7mjdA

H

Y

N

N

N

Q

A

L

Y

F

I

I

N

N

G

N

G

E

F

W

Q

Q

A

D

A

A

V

V

S

S

G

K

D

K

T

T

F

F

P

P

C

T

I

V

N

N

P

P

A

T

T

T

E

G

K

E

L

V

L

I

A

G

D

H

V

V

A

A

S

E

C

G

D

D

Q

R

A

A

D

D

V

V

D

D

I

R

A

A

V

V

A

K

N

A

A

A

R

R

E

E

V

A

F

F

K

R

S

L

G

G

V

S

-

P

W

W

S

R

E

R

I

M

P

D

P

A

R

S

E

E

R

R

K

G

K

R

A

L

M

L

Q

N

K

R

W

L

A

A

N

D

L

L

I

V

E

E

Q

R

H

D

Q

R

D

V

E

Y

F

L

A

A

L

S

L

L

D

E

T

T

L

L

D

D

M

N

G

G

K

K

S

P

I

F

S

Q

E

E

M

S

V

Y

N

A

I

L

D

D

V

L

P

D

D
x
E

A

V

I

I

D

K

C

V

I

Y

R

R

W

Y

T

F

A

A

E

G

S

W

I

A

D

D

K

K

I

W

Y

H

G

G

E

K

I

T

A

I

P

P

T

M

G

D

D

G

D

Q

T

H

L

F

A

C

M

F

I

T

H

R

H

H

Q

E

P

P

V

V

G

G

V

V

V

C

G

G

A

Q

I
|
I

T
x
I

P
|
P

W
|
W

N
|
N

Y

F

P

P

L

L

L

V

M
|
M

V

Q

S

G

W

W

K

K

I

L

A

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

V

S

A

E
|
E

K

Q

S

T

P

P

L

L

S

S

A

A

L

L

R

Y

L

L

A

A

E

S

L

L

A

I

V

K

E

E

A

A

G

G

I

F

P

P

A

P

G

G

V

V

F

V

N

N

V

I

L

I

P

T

G

G

F

Y

G
|
G

H

P

T

T

A

A

G
|
G

K

A

A

A

L

I

A

A

L

Q

H

H

M

M

D

D

V

V

N

D

V

K

L

V

A

A

F
|
F

T
|
T

G
|
G

S
|
S

T

T

R

E

V
|
V

A

G

G

H

M

L

L

I

M

Q

G

K

Y

A

A

A

G

G

E

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

P

P

N

S

L

I

V

V

F

L

A

A

D

D

A

A

D

D

I

M

K

E

A

H

A

A

A

V

A

E

A

Q

S

C

A

H

A
x
E

A

A

I

L

F

F

C
x
F

N

N

Q

M

G

G

E

Q

V

C

C
|
C

I

C

A

A

C

G

S

S

R

R

L

T

Y

F

V

V

D

E

K

E

S

S

I

I

K

Y

E

N

E

E

F

F

V

L

A

E

A

R

L

T

V

V

E

E

A

K

A

A

A

K

S

Q

F

R

Q

K

P

V

G

G

D

N

P

P

L

F

D

E

P

L

A

D

T

T

T

Q

M

Q

G

G

P

P

M

Q

V

V

D

D

G

K

T

E

Q

Q

L

F

A

E

I

R

V

V

E

L

R

G

Y

Y

I

I

R

Q

S

L

A

G

E

Q

E

K

E

E

G

G

G

A

Q

K

V

L

I

L

M

C

G

G

G

G

V

-

P

-

E

E

Y

R

Q

F

E

G

G

E

K

R

G

G

F

F

F

F

A

I

K

K

P

P

T

T

I

V

V

F

D

G

G

G

A

V

H

Q

N

D

G

D

M

M

T

R

F

I

V

A

K

K

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

L

Q

A

P

V

L

C

F

E

K

F

F

E

K

T

K

E

I

E

E

E

E

A

V

I

V

A

E

L

R

A

A

N

N

D

N

S

T

V

R

Y

Y

G

G

L

L

G

A

A

A

A

A

V

V

W

F

T

T

Q

R

N

D

L

L

S

D

R

K

A

A

H

M

R

Y

V

F

S

T

R

Q

K

A

V

L

E

Q

S

A

G

G

M

T

V

V

W

W

V

V

N

N

T

T

W

Y

G
x
N

E

I

G
x
V

D

T

S

C

T

H

V

T

P

P

F

F

G

G

G

G

V

F

K

K

A

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

Y

Y

T

T

D

E

I

V

K

K

N

T

V

V

L

T

I

I

R

K

L

V

binding nicotinamide-adenine-dinucleotide: I158 (= I162), I159 (≠ T163), P160 (= P164), W161 (= W165), N162 (= N166), M167 (= M171), K185 (= K189), E188 (= E192), G218 (= G222), G222 (= G226), F236 (= F240), T237 (= T241), G238 (= G242), S239 (= S243), V242 (= V246), E261 (= E265), L262 (≠ A266), C295 (= C299), E392 (= E398), F394 (= F400)
binding 8-(2-methoxyphenyl)-10-(4-phenylphenyl)-1$l^{4},8-diazabicyclo[5.3.0]deca-1(7),9-diene: E117 (≠ D121), E285 (≠ A289), F289 (≠ C293), N450 (≠ G456), V452 (≠ G458)

7mjcA Crystal structure analysis of aldh1b1
44% identity, 97% coverage: 17:494/494 of query aligns to 12:488/493 of 7mjcA

query
sites
7mjcA

H

Y

N

N

N

Q

A

L

Y

F

I

I

N

N

G

N

G

E

F

W

Q

Q

A

D

A

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V

S

S

G

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D

K

T

T

F

F

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P

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N

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L

I

A

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V

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W

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N

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P

P

F

F

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K

A

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N

G

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A

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L

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Y

T

T

D

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K

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T

V

V

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K

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binding nicotinamide-adenine-dinucleotide: I158 (= I162), I159 (≠ T163), P160 (= P164), W161 (= W165), N162 (= N166), K185 (= K189), E188 (= E192), G218 (= G222), G222 (= G226), T237 (= T241), G238 (= G242), S239 (= S243), V242 (= V246), E261 (= E265), L262 (≠ A266), C295 (= C299), E392 (= E398), F394 (= F400)

P05091 Aldehyde dehydrogenase, mitochondrial; ALDH class 2; ALDH-E2; ALDHI; EC 1.2.1.3 from Homo sapiens (Human) (see 5 papers)
43% identity, 97% coverage: 16:494/494 of query aligns to 35:512/517 of P05091

query
sites
P05091

F

F

H

C

N

N

N

Q

A

I

Y

F

I

I

N

N

G

N

G

E

F

W

Q

H

A

D

A

A

V

V

S

S

G

R

D

K

T

T

F

F

P

P

C

T

I

V

N

N

P

P

A

S

T

T

E

G

K

E

L

V

L

I

A

C

D

Q

V

V

A

A

S

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C

G

D

D

Q

K

A

E

D

D

V

V

D

D

I

K

A

A

V

V

A

K

N

A

A

A

R

R

E

A

V

A

F

F

K

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S

L

G

G

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P

W

W

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K

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M

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N

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L

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A

N

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L

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I

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A

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A

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L

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D

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N

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G

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K

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-

Y

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V

I

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M

L

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V

N

D

I

L

D

D

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M

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W

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N

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N

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N

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G

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L

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G

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-

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V

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G

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D

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G

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M

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K

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G

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P

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V

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M

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F

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K

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T

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I

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E

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E

A

V

I

V

A

G

L

R

A

A

N

N

D

N

S

S

V

T

Y

Y

G

G

L

L

G

A

A

A

A

A

V

V

W

F

T

T

Q

K

N

D

L

L

S

D

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A

A

H

N

R

Y

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S

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Q

K

A

V

L

E

Q

S

A

G

G

M

T

V

V

W

W

V

V

N

N

T

C

W

Y

G

D

E

V

G

F

D

G

S

A

T

Q

V

S

P

P

F

F

G

G

G

G

V

Y

K

K

A

M

S

S

G

G

N

S

G

G

R

R

D

E

K

L

S

G

L
x
E

H

Y

A

G

L

L

E

Q

K

A

Y

Y

T

T

D
x
E

I

V

K

K

N

T

V

V

L

T

I

V

R

K

L

V

E337 (≠ A317) to V: in dbSNP:rs1062136
E496 (≠ L478) to K: in allele ALDH2*3; dbSNP:rs769724893
E504 (≠ D486) to K: in AMEDS; allele ALDH2*2; drastic reduction of enzyme activity; dbSNP:rs671

Sites not aligning to the query:

9:24 SIFI-degron

5l13A Structure of aldh2 in complex with 2p3 (see paper)
43% identity, 97% coverage: 16:494/494 of query aligns to 12:489/494 of 5l13A

query
sites
5l13A

F

F

H

C

N

N

N

Q

A

I

Y

F

I

I

N

N

G

N

G

E

F

W

Q

H

A

D

A

A

V

V

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S

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D

K

T

T

F

F

P

P

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T

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V

N

N

P

P

A

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T

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G

K

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L

V

L

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A

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V

A

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G

D

D

Q

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A

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D

D

V

V

D

D

I

K

A

A

V

V

A

K

N

A

A

A

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R

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A

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A

F

F

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A

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A

L

L

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T

L

L

D

D

M

N

G

G

K

K

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-

Y

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I

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M

L

V

V

N

D

I

L

D

D

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M

P

-

D

-

A

V

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D

K

C

C

I

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W

Y

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Y

A

A

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S

W

I

A

D

D

K

K

I

Y

Y

H

G

G

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K

I

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A

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P

P

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I

G

D

D

G

D

D

T

F

L

F

A

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M

Y

I

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H

R

H

H

Q

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P

V

V

G

G

V

V

V

C

G

G

A

Q

I

I

T

I

P

P

W

W

N
|
N

Y
x
F

P

P

L

L

L

L

M
|
M

V

Q

S

A

W
|
W

K

K

I

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

S

V

V

V

I

V

L

M

K
|
K

P

V

S

A

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E

K

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P

L

L

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A

A

L

L

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Y

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A

A

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N

L

L

A

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A

A

G

G

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P

P

A

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G

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V

F

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N

N

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L

V

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P

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G

F

F

G

G

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P

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T

A

A

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G

K

A

A

A

L

I

A

A

L

S

H

H

M

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D

D

V

V

N

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F

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G

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G

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M

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S

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N

N

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K

K

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R

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T

L

L

E
|
E

A

L

G

G

G

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K

K

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S

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P

N

N

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I

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M

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D

A

A

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A

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A

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A

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A

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A

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L

F

F

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x
F

N

N

Q

Q

G

G

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x
C

C
|
C

I
x
C

A

A

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S

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R

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D

G

E

T

T

Q

Q

L

F

A

K

I

K

V

I

E

L

R

G

Y

Y

I

I

R

N

S

T

A

G

E

K

E

Q

E

E

G

G

G

A

Q

K

V

L

I

L

M

C

G

G

G

G

V

-

P

-

E

G

Y

I

Q

A

E

A

G

D

K

R

G

G

F

Y

F

F

A

I

K

Q

P

P

T

T

I

V

V

F

D

G

G

D

A

V

H

Q

N

D

G

G

M

M

T

T

F

I

V

A

K

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

L

M

A

Q

V

I

C

L

E

K

F

F

E

K

T

T

E

I

E

E

E

E

A

V

I

V

A

G

L

R

A

A

N

N

D

N

S

S

V

T

Y

Y

G

G

L

L

G

A

A

A

A

A

V

V

W

F

T

T

Q

K

N

D

L

L

S

D

R

K

A

A

H

N

R

Y

V

L

S

S

R

Q

K

A

V

L

E

Q

S

A

G

G

M

T

V

V

W

W

V

V

N

N

T

C

W

Y

G
x
D

E

V

G
x
F

D

G

S

A

T

Q

V

S

P

P

F

F

G

G

G

G

V

Y

K

K

A

M

S

S

G

G

N

S

G

G

R

R

D
x
E

K

L

S

G

L

E

H

Y

A

G

L

L

E

Q

K

A

Y

Y

T

T

D

E

I

V

K

K

N

T

V

V

L

T

I

V

R

K

L

V

active site: N163 (= N166), K186 (= K189), E262 (= E265), C296 (= C299), E393 (= E398), E470 (≠ D475)
binding 2,3,5-trimethyl-6-propyl-7H-furo[3,2-g][1]benzopyran-7-one: F164 (≠ Y167), M168 (= M171), W171 (= W174), F290 (≠ C293), C295 (≠ V298), C296 (= C299), C297 (≠ I300), D451 (≠ G456), F453 (≠ G458)

4kwgA Crystal structure analysis of aldh2+aldib13 (see paper)
43% identity, 97% coverage: 16:494/494 of query aligns to 12:489/494 of 4kwgA

query
sites
4kwgA

F

F

H

C

N

N

N

Q

A

I

Y

F

I

I

N

N

G

N

G

E

F

W

Q

H

A

D

A

A

V

V

S

S

G

R

D

K

T

T

F

F

P

P

C

T

I

V

N

N

P

P

A

S

T

T

E

G

K

E

L

V

L

I

A

C

D

Q

V

V

A

A

S

E

C

G

D

D

Q

K

A

E

D

D

V

V

D

D

I

K

A

A

V

V

A

K

N

A

A

A

R

R

E

A

V

A

F

F

K

Q

S

L

G

G

V

S

-

P

W

W

S

R

E

R

I

M

P

D

P

A

R

S

E

H

R

R

K

G

K

R

A

L

M

L

Q

N

K

R

W

L

A

A

N

D

L

L

I

I

E

E

Q

R

H

D

Q

R

D

T

E

Y

F

L

A

A

L

A

L

L

D

E

T

T

L

L

D

D

M

N

G

G

K

K

S

P

-

Y

-

V

I

I

S

S

E

Y

M

L

V

V

N

D

I

L

D

D

V

M

P

-

D

-

A

V

I

L

D

K

C

C

I

L

R

R

W

Y

T

Y

A

A

E

G

S

W

I

A

D

D

K

K

I

Y

Y

H

G

G

E

K

I

T

A

I

P

P

T

I

G

D

D

G

D

D

T

F

L

F

A

S

M

Y

I

T

H

R

H

H

Q

E

P

P

V

V

G

G

V

V

V

C

G

G

A

Q

I

I

T

I

P

P

W

W

N
|
N

Y
x
F

P

P

L

L

L

L

M
|
M

V

Q

S

A

W

W

K

K

I

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

S

V

V

V

I

V

L

M

K
|
K

P

V

S

A

E

E

K

Q

S

T

P

P

L

L

S

T

A

A

L

L

R

Y

L

V

A

A

E

N

L

L

A

I

V

K

E

E

A

A

G

G

I

F

P

P

A

P

G

G

V

V

F

V

N

N

V

I

L

V

P

P

G

G

F

F

G

G

H

P

T

T

A

A

G

G

K

A

A

A

L

I

A

A

L

S

H

H

M

E

D

D

V

V

N

D

V

K

L

V

A

A

F

F

T

T

G

G

S

S

T

T

R

E

V

I

A

G

G

R

M

V

L

I

M

Q

G

V

Y

A

A

A

G

G

E

S

S

S

N

N

M

L

K

K

R

R

V

V

W

T

L

L

E
|
E

A

L

G

G

G

G

K

K

S

S

P

P

N

N

L

I

V

I

F

M

A

S

D

D

A

A

D

D

I

M

K

D

A

W

A

A

A

V

A

E

A

Q

S

A

A

H

A

F

A

A

I

L

F

F

C

F

N

N

Q

Q

G

G

E

Q

V
x
C

C
|
C

I
x
C

A

A

C

G

S

S

R

R

L

T

Y

F

V

V

D

Q

K

E

S

D

I

I

K

Y

E

D

E

E

F

F

V

V

A

E

A

R

L

S

V

V

E

A

A

R

A

A

A

K

S

S

F

R

Q

V

P

V

G

G

D

N

P

P

L

F

D

D

P

S

A

K

T

T

T

E

M

Q

G

G

P

P

M

Q

V

V

D

D

G

E

T

T

Q

Q

L

F

A

K

I

K

V

I

E

L

R

G

Y

Y

I

I

R

N

S

T

A

G

E

K

E

Q

E

E

G

G

G

A

Q

K

V

L

I

L

M

C

G

G

G

G

V

-

P

-

E

G

Y

I

Q

A

E

A

G

D

K

R

G

G

F

Y

F

F

A

I

K

Q

P

P

T

T

I

V

V

F

D

G

G

D

A

V

H

Q

N

D

G

G

M

M

T

T

F

I

V

A

K

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

L

M

A

Q

V

I

C

L

E

K

F

F

E

K

T

T

E

I

E

E

E

E

A

V

I

V

A

G

L

R

A

A

N

N

D

N

S

S

V

T

Y

Y

G

G

L

L

G

A

A

A

A

A

V

V

W

F

T

T

Q

K

N

D

L

L

S

D

R

K

A

A

H

N

R

Y

V

L

S

S

R

Q

K

A

V

L

E

Q

S

A

G

G

M

T

V

V

W

W

V

V

N

N

T

C

W

Y

G
x
D

E

V

G
x
F

D

G

S

A

T

Q

V

S

P

P

F

F

G

G

G

G

V

Y

K

K

A

M

S

S

G

G

N

S

G

G

R

R

D
x
E

K

L

S

G

L

E

H

Y

A

G

L

L

E

Q

K

A

Y

Y

T

T

D

E

I

V

K

K

N

T

V

V

L

T

I

V

R

K

L

V

active site: N163 (= N166), K186 (= K189), E262 (= E265), C296 (= C299), E393 (= E398), E470 (≠ D475)
binding 7-bromo-5-methyl-1H-indole-2,3-dione: F164 (≠ Y167), M168 (= M171), C295 (≠ V298), C296 (= C299), C297 (≠ I300), D451 (≠ G456), F453 (≠ G458)

4kwfA Crystal structure analysis of aldh2+aldib33 (see paper)
43% identity, 97% coverage: 16:494/494 of query aligns to 12:489/494 of 4kwfA

query
sites
4kwfA

F

F

H

C

N

N

N

Q

A

I

Y

F

I

I

N

N

G

N

G

E

F

W

Q

H

A

D

A

A

V

V

S

S

G

R

D

K

T

T

F

F

P

P

C

T

I

V

N

N

P

P

A

S

T

T

E

G

K

E

L

V

L

I

A

C

D

Q

V

V

A

A

S

E

C

G

D

D

Q

K

A

E

D

D

V

V

D

D

I

K

A

A

V

V

A

K

N

A

A

A

R

R

E

A

V

A

F

F

K

Q

S

L

G

G

V

S

-

P

W

W

S

R

E

R

I

M

P

D

P

A

R

S

E

H

R

R

K

G

K

R

A

L

M

L

Q

N

K

R

W

L

A

A

N

D

L

L

I

I

E

E

Q

R

H

D

Q

R

D

T

E

Y

F

L

A

A

L

A

L

L

D

E

T

T

L

L

D

D

M

N

G

G

K

K

S

P

-

Y

-

V

I

I

S

S

E

Y

M

L

V

V

N

D

I

L

D

D

V

M

P

-

D

-

A

V

I

L

D

K

C

C

I

L

R

R

W

Y

T

Y

A

A

E

G

S

W

I

A

D

D

K

K

I

Y

Y

H

G

G

E

K

I

T

A

I

P

P

T

I

G

D

D

G

D

D

T

F

L

F

A

S

M

Y

I

T

H

R

H

H

Q

E

P

P

V

V

G

G

V

V

V

C

G

G

A

Q

I

I

T

I

P

P

W

W

N
|
N

Y
x
F

P

P

L

L

L

L

M
|
M

V

Q

S

A

W
|
W

K

K

I

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

S

V

V

V

I

V

L

M

K
|
K

P

V

S

A

E

E

K

Q

S

T

P

P

L

L

S

T

A

A

L

L

R

Y

L

V

A

A

E

N

L

L

A

I

V

K

E

E

A

A

G

G

I

F

P

P

A

P

G

G

V

V

F

V

N

N

V

I

L

V

P

P

G

G

F

F

G

G

H

P

T

T

A

A

G

G

K

A

A

A

L

I

A

A

L

S

H

H

M

E

D

D

V

V

N

D

V

K

L

V

A

A

F

F

T

T

G

G

S

S

T

T

R

E

V

I

A

G

G

R

M

V

L

I

M

Q

G

V

Y

A

A

A

G

G

E

S

S

S

N

N

M

L

K

K

R

R

V

V

W

T

L

L

E
|
E

A

L

G

G

G

G

K

K

S

S

P

P

N

N

L

I

V

I

F

M

A

S

D

D

A

A

D

D

I

M

K

D

A

W

A

A

A

V

A

E

A

Q

S

A

A

H

A

F

A

A

I

L

F

F

C

F

N

N

Q

Q

G

G

E

Q

V
x
C

C
|
C

I
x
C

A

A

C

G

S

S

R

R

L

T

Y

F

V

V

D

Q

K

E

S

D

I

I

K

Y

E

D

E

E

F

F

V

V

A

E

A

R

L

S

V

V

E

A

A

R

A

A

A

K

S

S

F

R

Q

V

P

V

G

G

D

N

P

P

L

F

D

D

P

S

A

K

T

T

T

E

M

Q

G

G

P

P

M

Q

V

V

D

D

G

E

T

T

Q

Q

L

F

A

K

I

K

V

I

E

L

R

G

Y

Y

I

I

R

N

S

T

A

G

E

K

E

Q

E

E

G

G

G

A

Q

K

V

L

I

L

M

C

G

G

G

G

V

-

P

-

E

G

Y

I

Q

A

E

A

G

D

K

R

G

G

F

Y

F

F

A

I

K

Q

P

P

T

T

I

V

V

F

D

G

G

D

A

V

H

Q

N

D

G

G

M

M

T

T

F

I

V

A

K

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

L

M

A

Q

V

I

C

L

E

K

F

F

E

K

T

T

E

I

E

E

E

E

A

V

I

V

A

G

L

R

A

A

N

N

D

N

S

S

V

T

Y

Y

G

G

L

L

G

A

A

A

A

A

V

V

W

F

T

T

Q

K

N

D

L

L

S

D

R

K

A

A

H

N

R

Y

V

L

S

S

R

Q

K

A

V

L

E

Q

S

A

G

G

M

T

V

V

W

W

V

V

N

N

T

C

W

Y

G
x
D

E

V

G
x
F

D

G

S

A

T

Q

V

S

P

P

F
|
F

G

G

G

G

V

Y

K

K

A

M

S

S

G

G

N

S

G

G

R

R

D
x
E

K

L

S

G

L

E

H

Y

A

G

L

L

E

Q

K

A

Y

Y

T

T

D

E

I

V

K

K

N

T

V

V

L

T

I

V

R

K

L

V

active site: N163 (= N166), K186 (= K189), E262 (= E265), C296 (= C299), E393 (= E398), E470 (≠ D475)
binding 1-benzyl-1H-indole-2,3-dione: F164 (≠ Y167), M168 (= M171), W171 (= W174), E262 (= E265), C295 (≠ V298), C296 (= C299), C297 (≠ I300), D451 (≠ G456), F453 (≠ G458), F459 (= F464)

3sz9A Crystal structure of human aldh2 modified with the beta-elimination product of aldi-3; 1-(4-ethylbenzene)prop-2-en-1-one (see paper)
43% identity, 97% coverage: 16:494/494 of query aligns to 12:489/494 of 3sz9A

query
sites
3sz9A

F

F

H

C

N

N

N

Q

A

I

Y

F

I

I

N

N

G

N

G

E

F

W

Q

H

A

D

A

A

V

V

S

S

G

R

D

K

T

T

F

F

P

P

C

T

I

V

N

N

P

P

A

S

T

T

E

G

K

E

L

V

L

I

A

C

D

Q

V

V

A

A

S

E

C

G

D

D

Q

K

A

E

D

D

V

V

D

D

I

K

A

A

V

V

A

K

N

A

A

A

R

R

E

A

V

A

F

F

K

Q

S

L

G

G

V

S

-

P

W

W

S

R

E

R

I

M

P

D

P

A

R

S

E

H

R

R

K

G

K

R

A

L

M

L

Q

N

K

R

W

L

A

A

N

D

L

L

I

I

E

E

Q

R

H

D

Q

R

D

T

E

Y

F

L

A

A

L

A

L

L

D

E

T

T

L

L

D

D

M

N

G

G

K

K

S

P

-

Y

-

V

I

I

S

S

E

Y

M

L

V

V

N

D

I

L

D

D

V

M

P

-

D

-

A

V

I

L

D

K

C

C

I

L

R

R

W

Y

T

Y

A

A

E

G

S

W

I

A

D

D

K

K

I

Y

Y

H

G

G

E

K

I

T

A

I

P

P

T

I

G

D

D

G

D

D

T

F

L

F

A

S

M

Y

I

T

H

R

H

H

Q

E

P

P

V

V

G

G

V

V

V

C

G

G

A

Q

I

I

T

I

P

P

W

W

N
|
N

Y
x
F

P

P

L

L

L

L

M

M

V

Q

S

A

W

W

K

K

I

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

S

V

V

V

I

V

L

M

K
|
K

P

V

S

A

E

E

K

Q

S

T

P

P

L

L

S

T

A

A

L

L

R

Y

L

V

A

A

E

N

L

L

A

I

V

K

E

E

A

A

G

G

I

F

P

P

A

P

G

G

V

V

F

V

N

N

V

I

L

V

P

P

G

G

F

F

G

G

H

P

T

T

A

A

G

G

K

A

A

A

L

I

A

A

L

S

H

H

M

E

D

D

V

V

N

D

V

K

L

V

A

A

F

F

T

T

G

G

S

S

T

T

R

E

V

I

A

G

G

R

M

V

L

I

M

Q

G

V

Y

A

A

A

G

G

E

S

S

S

N

N

M

L

K

K

R

R

V

V

W

T

L

L

E
|
E

A

L

G

G

G

G

K

K

S

S

P

P

N

N

L

I

V

I

F

M

A

S

D

D

A

A

D

D

I

M

K

D

A

W

A

A

A

V

A

E

A

Q

S

A

A

H

A

F

A

A

I

L

F

F

C

F

N

N

Q

Q

G

G

E

Q

V
x
C

C
|
C

I

C

A

A

C

G

S

S

R

R

L

T

Y

F

V

V

D

Q

K

E

S

D

I

I

K

Y

E

D

E

E

F

F

V

V

A

E

A

R

L

S

V

V

E

A

A

R

A

A

A

K

S

S

F

R

Q

V

P

V

G

G

D

N

P

P

L

F

D

D

P

S

A

K

T

T

T

E

M

Q

G

G

P

P

M

Q

V

V

D

D

G

E

T

T

Q

Q

L

F

A

K

I

K

V

I

E

L

R

G

Y

Y

I

I

R

N

S

T

A

G

E

K

E

Q

E

E

G

G

G

A

Q

K

V

L

I

L

M

C

G

G

G

G

V

-

P

-

E

G

Y

I

Q

A

E

A

G

D

K

R

G

G

F

Y

F

F

A

I

K

Q

P

P

T

T

I

V

V

F

D

G

G

D

A

V

H

Q

N

D

G

G

M

M

T

T

F

I

V

A

K

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

L

M

A

Q

V

I

C

L

E

K

F

F

E

K

T

T

E

I

E

E

E

E

A

V

I

V

A

G

L

R

A

A

N

N

D

N

S

S

V

T

Y

Y

G

G

L

L

G

A

A

A

A

A

V

V

W

F

T

T

Q

K

N

D

L

L

S

D

R

K

A

A

H

N

R

Y

V

L

S

S

R

Q

K

A

V

L

E

Q

S

A

G

G

M

T

V

V

W

W

V

V

N

N

T

C

W

Y

G
x
D

E

V

G
x
F

D

G

S

A

T

Q

V

S

P

P

F
|
F

G

G

G

G

V

Y

K

K

A

M

S

S

G

G

N

S

G

G

R

R

D
x
E

K

L

S

G

L

E

H

Y

A

G

L

L

E

Q

K

A

Y

Y

T

T

D

E

I

V

K

K

N

T

V

V

L

T

I

V

R

K

L

V

active site: N163 (= N166), K186 (= K189), E262 (= E265), C296 (= C299), E393 (= E398), E470 (≠ D475)
binding 1-(4-ethylphenyl)propan-1-one: F164 (≠ Y167), C295 (≠ V298), C296 (= C299), D451 (≠ G456), F453 (≠ G458), F459 (= F464)

3injA Human mitochondrial aldehyde dehydrogenase complexed with agonist alda-1 (see paper)
43% identity, 97% coverage: 16:494/494 of query aligns to 12:489/494 of 3injA

query
sites
3injA

F

F

H

C

N

N

N

Q

A

I

Y

F

I

I

N

N

G

N

G

E

F

W

Q

H

A

D

A

A

V

V

S

S

G

R

D

K

T

T

F

F

P

P

C

T

I

V

N

N

P

P

A

S

T

T

E

G

K

E

L

V

L

I

A

C

D

Q

V

V

A

A

S

E

C

G

D

D

Q

K

A

E

D

D

V

V

D

D

I

K

A

A

V

V

A

K

N

A

A

A

R

R

E

A

V

A

F

F

K

Q

S

L

G

G

V

S

-

P

W

W

S

R

E

R

I

M

P

D

P

A

R

S

E

H

R

R

K

G

K

R

A

L

M

L

Q

N

K

R

W

L

A

A

N

D

L

L

I

I

E

E

Q

R

H

D

Q

R

D

T

E

Y

F

L

A

A

L

A

L

L

D

E

T

T

L

L

D

D

M

N

G

G

K

K

S

P

-

Y

-

V

I

I

S

S

E

Y

M

L

V

V

N

D

I

L

D

D

V
x
M

P

-

D

-

A

V

I

L

D

K

C

C

I

L

R

R

W

Y

T

Y

A

A

E

G

S

W

I

A

D

D

K

K

I

Y

Y

H

G

G

E

K

I

T

A

I

P

P

T

I

G

D

D

G

D

D

T

F

L

F

A

S

M

Y

I

T

H

R

H

H

Q

E

P

P

V

V

G

G

V

V

V

C

G

G

A

Q

I

I

T

I

P

P

W

W

N
|
N

Y
x
F

P

P

L

L

L
|
L

M

M

V

Q

S

A

W

W

K

K

I

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

S

V

V

V

I

V

L

M

K
|
K

P

V

S

A

E

E

K

Q

S

T

P

P

L

L

S

T

A

A

L

L

R

Y

L

V

A

A

E

N

L

L

A

I

V

K

E

E

A

A

G

G

I

F

P

P

A

P

G

G

V

V

F

V

N

N

V

I

L

V

P

P

G

G

F

F

G

G

H

P

T

T

A

A

G

G

K

A

A

A

L

I

A

A

L

S

H

H

M

E

D

D

V

V

N

D

V

K

L

V

A

A

F

F

T

T

G

G

S

S

T

T

R

E

V

I

A

G

G

R

M

V

L

I

M

Q

G

V

Y

A

A

A

G

G

E

S

S

S

N

N

M

L

K

K

R

R

V

V

W

T

L

L

E
|
E

A

L

G

G

G

G

K

K

S

S

P

P

N

N

L

I

V

I

F

M

A

S

D

D

A

A

D

D

I

M

K

D

A

W

A

A

A

V

A

E

A

Q

S

A

A

H

A
x
F

A

A

I

L

F

F

C
x
F

N

N

Q

Q

G

G

E

Q

V

C

C
|
C

I

C

A

A

C

G

S

S

R

R

L

T

Y

F

V

V

D

Q

K

E

S

D

I

I

K

Y

E

D

E

E

F

F

V

V

A

E

A

R

L

S

V

V

E

A

A

R

A

A

A

K

S

S

F

R

Q

V

P

V

G

G

D

N

P

P

L

F

D

D

P

S

A

K

T

T

T

E

M

Q

G

G

P

P

M

Q

V

V

D

D

G

E

T

T

Q

Q

L

F

A

K

I

K

V

I

E

L

R

G

Y

Y

I

I

R

N

S

T

A

G

E

K

E

Q

E

E

G

G

G

A

Q

K

V

L

I

L

M

C

G

G

G

G

V

-

P

-

E

G

Y

I

Q

A

E

A

G

D

K

R

G

G

F

Y

F

F

A

I

K

Q

P

P

T

T

I

V

V

F

D

G

G

D

A

V

H

Q

N

D

G

G

M

M

T

T

F

I

V

A

K

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

L

M

A

Q

V

I

C

L

E

K

F

F

E

K

T

T

E

I

E

E

E

E

A

V

I

V

A

G

L

R

A

A

N

N

D

N

S

S

V

T

Y

Y

G

G

L

L

G

A

A

A

A

A

V

V

W

F

T

T

Q

K

N

D

L

L

S

D

R

K

A

A

H

N

R

Y

V

L

S

S

R

Q

K

A

V

L

E

Q

S

A

G

G

M

T

V

V

W

W

V

V

N

N

T

C

W

Y

G
x
D

E

V

G
x
F

D

G

S

A

T

Q

V

S

P

P

F

F

G

G

G

G

V

Y

K

K

A

M

S

S

G

G

N

S

G

G

R

R

D
x
E

K

L

S

G

L

E

H

Y

A

G

L

L

E

Q

K

A

Y

Y

T

T

D

E

I

V

K

K

N

T

V

V

L

T

I

V

R

K

L

V

active site: N163 (= N166), K186 (= K189), E262 (= E265), C296 (= C299), E393 (= E398), E470 (≠ D475)
binding N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide: M118 (≠ V119), F164 (≠ Y167), L167 (= L170), F286 (≠ A289), F290 (≠ C293), D451 (≠ G456), F453 (≠ G458)

2vleA The structure of daidzin, a naturally occurring anti alcohol- addiction agent, in complex with human mitochondrial aldehyde dehydrogenase (see paper)
43% identity, 97% coverage: 16:494/494 of query aligns to 12:489/494 of 2vleA

query
sites
2vleA

F

F

H

C

N

N

N

Q

A

I

Y

F

I

I

N

N

G

N

G

E

F

W

Q

H

A

D

A

A

V

V

S

S

G

R

D

K

T

T

F

F

P

P

C

T

I

V

N

N

P

P

A

S

T

T

E

G

K

E

L

V

L

I

A

C

D

Q

V

V

A

A

S

E

C

G

D

D

Q

K

A

E

D

D

V

V

D

D

I

K

A

A

V

V

A

K

N

A

A

A

R

R

E

A

V

A

F

F

K

Q

S

L

G

G

V

S

-

P

W

W

S

R

E

R

I

M

P

D

P

A

R

S

E

H

R

R

K

G

K

R

A

L

M

L

Q

N

K

R

W

L

A

A

N

D

L

L

I

I

E

E

Q

R

H

D

Q

R

D

T

E

Y

F

L

A

A

L

A

L

L

D

E

T

T

L

L

D

D

M

N

G

G

K

K

S

P

-

Y

-

V

I

I

S

S

E

Y

M

L

V

V

N

D

I

L

D

D

V
x
M

P

-

D

-

A

V

I

L

D

K

C

C

I

L

R

R

W

Y

T

Y

A

A

E

G

S

W

I

A

D

D

K

K

I

Y

Y

H

G

G

E

K

I

T

A

I

P

P

T

I

G

D

D

G

D

D

T

F

L

F

A

S

M

Y

I

T

H

R

H

H

Q

E

P

P

V

V

G

G

V

V

V

C

G

G

A

Q

I

I

T

I

P

P

W

W

N
|
N

Y
x
F

P

P

L

L

L

L

M
|
M

V

Q

S

A

W
|
W

K

K

I

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

S

V

V

V

I

V

L

M

K
|
K

P

V

S

A

E

E

K

Q

S

T

P

P

L

L

S

T

A

A

L

L

R

Y

L

V

A

A

E

N

L

L

A

I

V

K

E

E

A

A

G

G

I

F

P

P

A

P

G

G

V

V

F

V

N

N

V

I

L

V

P

P

G

G

F

F

G

G

H

P

T

T

A

A

G

G

K

A

A

A

L

I

A

A

L

S

H

H

M

E

D

D

V

V

N

D

V

K

L

V

A

A

F

F

T

T

G

G

S

S

T

T

R

E

V

I

A

G

G

R

M

V

L

I

M

Q

G

V

Y

A

A

A

G

G

E

S

S

S

N

N

M

L

K

K

R

R

V

V

W

T

L

L

E
|
E

A

L

G

G

G

G

K

K

S

S

P

P

N

N

L

I

V

I

F

M

A

S

D

D

A

A

D

D

I

M

K

D

A

W

A

A

A

V

A

E

A

Q

S

A

A

H

A
x
F

A

A

I

L

F

F

C
x
F

N

N

Q

Q

G

G

E

Q

V
x
C

C
|
C

I

C

A

A

C

G

S

S

R

R

L

T

Y

F

V

V

D

Q

K

E

S

D

I

I

K

Y

E

D

E

E

F

F

V

V

A

E

A

R

L

S

V

V

E

A

A

R

A

A

A

K

S

S

F

R

Q

V

P

V

G

G

D

N

P

P

L

F

D

D

P

S

A

K

T

T

T

E

M

Q

G

G

P

P

M

Q

V

V

D

D

G

E

T

T

Q

Q

L

F

A

K

I

K

V

I

E

L

R

G

Y

Y

I

I

R

N

S

T

A

G

E

K

E

Q

E

E

G

G

G

A

Q

K

V

L

I

L

M

C

G

G

G

G

V

-

P

-

E

G

Y

I

Q

A

E

A

G

D

K

R

G

G

F

Y

F

F

A

I

K

Q

P

P

T

T

I

V

V

F

D

G

G

D

A

V

H

Q

N

D

G

G

M

M

T

T

F

I

V

A

K

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

L

M

A

Q

V

I

C

L

E

K

F

F

E

K

T

T

E

I

E

E

E

E

A

V

I

V

A

G

L

R

A

A

N

N

D

N

S

S

V

T

Y

Y

G

G

L

L

G

A

A

A

A

A

V

V

W

F

T

T

Q

K

N

D

L

L

S

D

R

K

A

A

H

N

R

Y

V

L

S

S

R

Q

K

A

V

L

E

Q

S

A

G

G

M

T

V

V

W

W

V

V

N

N

T

C

W

Y

G
x
D

E
x
V

G
x
F

D

G

S

A

T

Q

V

S

P

P

F

F

G

G

G

G

V

Y

K

K

A

M

S

S

G

G

N

S

G

G

R

R

D
x
E

K

L

S

G

L

E

H

Y

A

G

L

L

E

Q

K

A

Y

Y

T

T

D

E

I

V

K

K

N

T

V

V

L

T

I

V

R

K

L

V

active site: N163 (= N166), K186 (= K189), E262 (= E265), C296 (= C299), E393 (= E398), E470 (≠ D475)
binding daidzin: M118 (≠ V119), F164 (≠ Y167), M168 (= M171), W171 (= W174), F286 (≠ A289), F290 (≠ C293), C295 (≠ V298), C296 (= C299), D451 (≠ G456), V452 (≠ E457), F453 (≠ G458)

1o01B Human mitochondrial aldehyde dehydrogenase complexed with crotonaldehyde, NAD(h) and mg2+ (see paper)
43% identity, 97% coverage: 16:494/494 of query aligns to 12:489/494 of 1o01B

query
sites
1o01B

F

F

H

C

N

N

N

Q

A

I

Y

F

I

I

N

N

G

N

G

E

F

W

Q

H

A

D

A

A

V

V

S

S

G

R

D

K

T

T

F

F

P

P

C

T

I

V

N

N

P

P

A

S

T

T

E

G

K

E

L

V

L

I

A

C

D

Q

V

V

A

A

S

E

C

G

D

D

Q

K

A

E

D

D

V

V

D

D

I

K

A

A

V

V

A

K

N

A

A

A

R

R

E

A

V

A

F

F

K

Q

S

L

G

G

V

S

-

P

W

W

S

R

E

R

I

M

P

D

P

A

R

S

E

H

R

R

K

G

K

R

A

L

M

L

Q

N

K

R

W

L

A

A

N

D

L

L

I

I

E

E

Q

R

H

D

Q

R

D

T

E

Y

F

L

A

A

L

A

L

L

D

E

T

T

L

L

D

D

M

N

G

G

K

K

S

P

-

Y

-

V

I

I

S

S

E

Y

M

L

V

V

N

D

I

L

D

D

V

M

P

-

D

-

A

V

I

L

D

K

C

C

I

L

R

R

W

Y

T

Y

A

A

E

G

S

W

I

A

D

D

K

K

I

Y

Y

H

G

G

E

K

I

T

A

I

P

P

T

I

G

D

D

G

D

D

T

F

L

F

A

S

M

Y

I

T

H

R

H

H

Q

E

P

P

V

V

G

G

V

V

V

C

G

G

A

Q

I
|
I

T
x
I

P
|
P

W
|
W

N
|
N

Y

F

P

P

L

L

L

L

M

M

V

Q

S

A

W

W

K

K

I

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

S

V

V

V

I

V

L

M

K
|
K

P

V

S

A

E
|
E

K

Q

S

T

P

P

L

L

S

T

A

A

L

L

R

Y

L

V

A

A

E

N

L

L

A

I

V

K

E

E

A

A

G

G

I

F

P

P

A

P

G

G

V

V

F

V

N

N

V

I

L

V

P

P

G

G

F

F

G
|
G

H

P

T

T

A

A

G
|
G

K
x
A

A

A

L

I

A

A

L

S

H

H

M

E

D

D

V

V

N

D

V

K

L

V

A

A

F
|
F

T

T

G
|
G

S
|
S

T

T

R

E

V
x
I

A

G

G

R

M

V

L

I

M

Q

G

V

Y

A

A

A

G

G

E

S

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

P

P

N

N

L

I

V

I

F

M

A

S

D

D

A

A

D

D

I

M

K

D

A

W

A

A

A

V

A

E

A

Q

S

A

A

H

A

F

A

A

I

L

F

F

C

F

N

N

Q

Q

G

G

E

Q

V

C

C
|
C

I
x
C

A

A

C

G

S

S

R

R

L

T

Y

F

V

V

D

Q

K

E

S

D

I

I

K

Y

E

D

E

E

F

F

V

V

A

E

A

R

L

S

V

V

E

A

A

R

A

A

A

K

S

S

F

R

Q

V

P

V

G

G

D

N

P

P

L

F

D

D

P

S

A

K

T

T

T

E

M

Q

G

G

P

P

M

Q

V

V

D

D

G

E

T

T

Q
|
Q

L

F

A

K

I

K

V

I

E

L

R

G

Y

Y

I

I

R

N

S

T

A

G

E

K

E

Q

E

E

G

G

G

A

Q

K

V

L

I

L

M

C

G

G

G

G

V

-

P

-

E

G

Y

I

Q

A

E

A

G

D

K

R

G

G

F

Y

F

F

A

I

K

Q

P

P

T

T

I

V

V

F

D

G

G

D

A

V

H

Q

N

D

G

G

M

M

T

T

F

I

V

A

K

K

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

L

M

A

Q

V

I

C

L

E

K

F

F

E

K

T

T

E

I

E

E

E

E

A

V

I

V

A

G

L

R

A

A

N

N

D

N

S

S

V

T

Y

Y

G

G

L

L

G

A

A

A

A

A

V

V

W

F

T

T

Q

K

N

D

L

L

S

D

R

K

A

A

H

N

R

Y

V

L

S

S

R

Q

K

A

V

L

E

Q

S

A

G

G

M

T

V

V

W

W

V

V

N

N

T

C

W

Y

G

D

E

V

G
x
F

D

G

S

A

T

Q

V

S

P

P

F

F

G

G

G

G

V

Y

K

K

A

M

S

S

G

G

N

S

G

G

R

R

D
x
E

K

L

S

G

L

E

H

Y

A

G

L

L

E

Q

K

A

Y

Y

T

T

D

E

I

V

K

K

N

T

V

V

L

T

I

V

R

K

L

V

active site: N163 (= N166), K186 (= K189), E262 (= E265), C296 (= C299), E393 (= E398), E470 (≠ D475)
binding (2e)-but-2-enal: C296 (= C299), C297 (≠ I300), F453 (≠ G458)
binding nicotinamide-adenine-dinucleotide: I159 (= I162), I160 (≠ T163), P161 (= P164), W162 (= W165), K186 (= K189), E189 (= E192), G219 (= G222), G223 (= G226), A224 (≠ K227), F237 (= F240), G239 (= G242), S240 (= S243), I243 (≠ V246), L263 (≠ A266), G264 (= G267), C296 (= C299), Q343 (= Q346), E393 (= E398), F395 (= F400)

1cw3A Human mitochondrial aldehyde dehydrogenase complexed with NAD+ and mn2+ (see paper)
43% identity, 97% coverage: 16:494/494 of query aligns to 12:489/494 of 1cw3A

query
sites
1cw3A

F

F

H

C

N

N

N

Q

A

I

Y

F

I

I

N

N

G

N

G

E

F

W

Q

H

A

D

A

A

V

V

S

S

G

R

D

K

T

T

F

F

P

P

C

T

I
x
V

N

N

P

P

A

S

T

T

E

G

K

E

L

V

L

I

A

C

D

Q

V

V

A

A

S

E

C

G

D

D

Q

K

A

E

D

D

V

V

D

D

I

K

A

A

V

V

A

K

N

A

A

A

R

R

E

A

V

A

F

F

K

Q

S

L

G

G

V

S

-

P

W

W

S

R

E

R

I

M

P

D

P

A

R

S

E

H

R

R

K

G

K

R

A

L

M

L

Q

N

K

R

W

L

A

A

N

D

L

L

I

I

E

E

Q

R

H

D

Q

R

D

T

E

Y

F

L

A

A

L

A

L

L

D

E

T

T

L

L

D
|
D

M

N

G

G

K

K

S

P

-

Y

-

V

I

I

S

S

E

Y

M

L

V

V

N

D

I

L

D

D

V

M

P

-

D

-

A

V

I

L

D

K

C

C

I

L

R

R

W

Y

T

Y

A

A

E

G

S

W

I

A

D

D

K

K

I

Y

Y

H

G

G

E

K

I

T

A

I

P

P

T

I

G

D

D

G

D

D

T

F

L

F

A

S

M

Y

I

T

H

R

H

H

Q

E

P

P

V

V

G

G

V

V

V

C

G

G

A

Q

I
|
I

T
x
I

P
|
P

W
|
W

N
|
N

Y

F

P

P

L

L

L

L

M

M

V

Q

S

A

W

W

K

K

I

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

S

V

V

V

I

V

L

M

K
|
K

P

V

S

A

E

E

K
x
Q

S

T

P

P

L

L

S

T

A

A

L

L

R

Y

L

V

A

A

E

N

L

L

A

I

V

K

E

E

A

A

G

G

I

F

P

P

A

P

G

G

V

V

F

V

N

N

V

I

L

V

P

P

G

G

F

F

G
|
G

H

P

T

T

A

A

G
|
G

K
x
A

A

A

L

I

A

A

L

S

H

H

M

E

D

D

V

V

N

D

V

K

L

V

A

A

F
|
F

T

T

G
|
G

S
|
S

T

T

R

E

V
x
I

A

G

G

R

M

V

L

I

M

Q

G

V

Y

A

A

A

G

G

E

S

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

P

P

N

N

L

I

V

I

F

M

A

S

D

D

A

A

D

D

I

M

K

D

A

W

A

A

A

V

A

E

A

Q

S

A

A

H

A

F

A

A

I

L

F

F

C

F

N

N

Q

Q

G

G

E

Q

V

C

C
|
C

I

C

A

A

C

G

S

S

R

R

L

T

Y

F

V

V

D

Q

K

E

S

D

I

I

K

Y

E

D

E

E

F

F

V

V

A

E

A

R

L

S

V

V

E

A

A

R

A

A

A

K

S

S

F

R

Q

V

P

V

G

G

D

N

P

P

L

F

D

D

P

S

A

K

T

T

T

E

M

Q

G

G

P

P

M

Q

V

V

D

D

G

E

T

T

Q
|
Q

L

F

A

K

I
x
K

V

I

E

L

R

G

Y

Y

I

I

R

N

S

T

A

G

E

K

E

Q

E

E

G

G

G

A

Q

K

V

L

I

L

M

C

G

G

G

G

V

-

P

-

E

G

Y

I

Q

A

E

A

G

D

K

R

G

G

F

Y

F

F

A

I

K

Q

P

P

T

T

I

V

V

F

D

G

G

D

A

V

H

Q

N

D

G

G

M

M

T

T

F

I

V

A

K

K

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

L

M

A

Q

V

I

C

L

E

K

F

F

E

K

T

T

E

I

E

E

E

E

A

V

I

V

A

G

L

R

A

A

N

N

D

N

S

S

V

T

Y

Y

G

G

L

L

G

A

A

A

A

A

V

V

W

F

T

T

Q

K

N

D

L

L

S

D

R

K

A

A

H

N

R

Y

V

L

S

S

R

Q

K

A

V

L

E

Q

S

A

G

G

M

T

V

V

W

W

V

V

N

N

T

C

W

Y

G

D

E

V

G

F

D

G

S

A

T

Q

V

S

P

P

F

F

G

G

G

G

V

Y

K

K

A

M

S

S

G

G

N

S

G

G

R

R

D
x
E

K

L

S

G

L

E

H

Y

A

G

L

L

E

Q

K

A

Y

Y

T

T

D

E

I

V

K

K

N

T

V

V

L

T

I

V

R

K

L

V

active site: N163 (= N166), K186 (= K189), E262 (= E265), C296 (= C299), E393 (= E398), E470 (≠ D475)
binding magnesium ion: V34 (≠ I38), D103 (= D106), Q190 (≠ K193)
binding nicotinamide-adenine-dinucleotide: I159 (= I162), I160 (≠ T163), P161 (= P164), W162 (= W165), K186 (= K189), G219 (= G222), G223 (= G226), A224 (≠ K227), F237 (= F240), G239 (= G242), S240 (= S243), I243 (≠ V246), L263 (≠ A266), G264 (= G267), C296 (= C299), Q343 (= Q346), K346 (≠ I349), E393 (= E398), F395 (= F400)

Query Sequence

>WP_019620489.1 NCBI__GCF_000381785.1:WP_019620489.1
MKSYSEWQTQSKNLSFHNNAYINGGFQAAVSGDTFPCINPATEKLLADVASCDQADVDIA
VANAREVFKSGVWSEIPPRERKKAMQKWANLIEQHQDEFALLDTLDMGKSISEMVNIDVP
DAIDCIRWTAESIDKIYGEIAPTGDDTLAMIHHQPVGVVGAITPWNYPLLMVSWKIAPAL
AAGNSVILKPSEKSPLSALRLAELAVEAGIPAGVFNVLPGFGHTAGKALALHMDVNVLAF
TGSTRVAGMLMGYAGESNMKRVWLEAGGKSPNLVFADADIKAAAAASAAAIFCNQGEVCI
ACSRLYVDKSIKEEFVAALVEAAASFQPGDPLDPATTMGPMVDGTQLAIVERYIRSAEEE
GGQVIMGGVPEYQEGKGFFAKPTIVDGAHNGMTFVKEEIFGPVLAVCEFETEEEAIALAN
DSVYGLGAAVWTQNLSRAHRVSRKVESGMVWVNTWGEGDSTVPFGGVKASGNGRDKSLHA
LEKYTDIKNVLIRL

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