SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing BWI76_RS21985 FitnessBrowser__Koxy:BWI76_RS21985 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)

P37685 Aldehyde dehydrogenase B; Acetaldehyde dehydrogenase; EC 1.2.1.4 from Escherichia coli (strain K12) (see paper)
65% identity, 99% coverage: 6:506/506 of query aligns to 12:512/512 of P37685

query
sites
P37685

P

P

G

G

T

E

P

Y

G

G

A

F

L

P

V

L

A

K

L

L

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K

S

A

A

R

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Y

G

D

N

N

F

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D

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K

E

F

W

V

V

E

A

P

P

I

A

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Y

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T

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E

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Y

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A

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D

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F

R197 (≠ E191) mutation to E: Less than 10% of wild-type acetaldehyde dehydrogenase activity.

4o6rA Crystal structure of a putative aldehyde dehydrogenase from burkholderia cenocepacia
43% identity, 94% coverage: 22:497/506 of query aligns to 7:478/489 of 4o6rA

query
sites
4o6rA

F

F

I

I

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D

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R

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F

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A

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V

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F

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W

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N

active site: N150 (= N165), K173 (= K188), E248 (= E262), C282 (= C301), E383 (= E402), E460 (= E479)
binding adenosine monophosphate: I146 (= I161), V147 (≠ I162), K173 (= K188), P174 (= P189), S175 (≠ A190), E176 (= E191), G206 (= G220), G210 (= G224), Q211 (≠ E225), F224 (= F238), T225 (= T239), G226 (= G240), S227 (= S241), T230 (≠ V244), R233 (≠ H247), I234 (= I248)

7radA Crystal structure analysis of aldh1b1
42% identity, 94% coverage: 22:497/506 of query aligns to 16:487/493 of 7radA

query
sites
7radA

F

F

I

I

D

N

G

N

K

E

F

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E

D

P

A

I

V

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K

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A

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D

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A

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D

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x
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W

K

K

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R

R

K

R

V

G

G

D

N

P

P

F

F

D

E

T

L

D

D

T

T

M

Q

I

Q

G

G

A

P

Q

Q

A

V

S

D

R

K

Q

E

Q

Q

F

F

D

E

K

R

I

V

L

L

S

G

Y

Y

I

I

K

Q

I

L

A

G

R

Q

D

K

E

E

G

G

G

A

K

K

I

L

L

L

T

C

G

G

E

E

R

R

A

F

S

G

I

-

S

-

A

-

E

-

L

-

D

E

N

R

G

G

F

F

Y

F

I

I

Q

K

P

P

T

T

L

V

I

F

Q

G

G

G

-

V

R

Q

N

D

D

D

M

M

R

R

S

I

F

A

Q

K

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

I

Q

G

P

V

L

T

F

T

K

F

F

K

K

D

K

E

I

A

E

E

E

A

V

L

V

S

E

I

R

A

A

N

N

Q

N

T

T

Q

R

F

Y

G

G

L
|
L

G

A

A

A

G

A

V

V

W

F

T

T

R

R

D

D

T

L

N

D

L

K

A

A

Y

M

R

Y

M

F

G

T

R

Q

G

A

I

L

K

Q

A

A

G

G

R

T

V

V

W

W

T

V

N

N

C

T

Y

Y

H
x
N

I

I

Y
x
V

P

T

A

C

H

H

A

T

A

P

F
|
F

G

G

Y

F

K

K

Q

E

S

S

G

G

V

N

G

G

R

R

E

E

T

L

H

G

K

E

M

D

A

G

L

L

N

K

A

A

Y

Y

Q

T

Q

E

T

V

K

K

N

T

L

V

L

T

V

I

S

K

binding nicotinamide-adenine-dinucleotide: I158 (= I161), I159 (= I162), P160 (= P163), W161 (= W164), N162 (= N165), M167 (= M170), K185 (= K188), V186 (≠ P189), A187 (= A190), E188 (= E191), G218 (= G220), P219 (≠ K221), G222 (= G224), A223 (≠ E225), F236 (= F238), T237 (= T239), G238 (= G240), S239 (= S241), V242 (= V244), I246 (= I248), E261 (= E262), L262 (= L263), G263 (= G264), C295 (= C301), E392 (= E402), F394 (= F404), L420 (= L430), F458 (= F468)
binding 3-(2-methoxyphenyl)-1-(4-phenylphenyl)-6,7,8,9-tetrahydro-5~{H}-imidazo[1,2-a][1,3]diazepine: L113 (≠ A116), D114 (= D117), E117 (≠ L120), F163 (= F166), E281 (= E284), Q282 (≠ K285), E285 (= E288), F289 (= F295), N450 (≠ H460), V452 (≠ Y462)

7mjdA Crystal structure analysis of aldh1b1
42% identity, 94% coverage: 22:497/506 of query aligns to 16:487/493 of 7mjdA

query
sites
7mjdA

F

F

I

I

D

N

G

N

K

E

F

W

V

Q

E

D

P

A

I

V

G

S

G

K

E

K

F

T

F

F

M

P

N

T

T

V

S

N

P

P

V

T

D

T

G

G

S

E

N

V

I

I

G

G

Q

H

F

V

P

A

R

E

S

G

D

D

A

R

K

A

D

D

I

V

D

D

F

R

A

A

L

V

D

K

A

A

H

R

-

E

-

A

-

F

R

R

A

L

A

G

D

S

A

P

W

W

G

R

K

R

T

M

S

D

A

A

Q

S

H

E

R

R

A

G

N

R

L

L

L

N

Q

R

V

L

A

A

D

D

R

L

I

V

E

E

A

R

N

D

L

R

E

V

Y

Y

L

L

A

A

V

S

A

L

E

E

S

T

W

L

D

D

N

N

G

G

K

K

P

P

I

F

R

Q

E

E

T

S

L

Y

N

A

A
x
L

D
|
D

L

L

P

D

L
x
E

A

V

V

I

D

K

H

V

F

Y

R

R

Y

Y

F

F

A

A

G

G

C

W

L

A

R

D

A

K

Q

W

E

H

G

G

S

K

T

T

A

I

E

P

I

M

D

D

E

G

T

Q

T

H

V

F

A

C

Y

F

H

T

F

R

H

H

E

E

P

P

L

V

G

G

V

V

V

C

G

G

Q

Q

I
|
I

P
|
P

W
|
W

N
|
N

F
|
F

P

P

L

L

L

V

M
|
M

A

Q

A

G

W

W

K

K

L

L

A

A

P

P

A

A

L

L

A

A

A

T

G

G

N

N

C

T

V

V

L

M

K
|
K

P
x
V

A
|
A

E
|
E

Q

Q

T

T

P

P

L

L

S

S

I

A

T

L

L

Y

L

L

L

A

E

S

I

L

I

I

G

K

D

E

L

A

-

G

F

F

P

P

A

P

G

G

V

V

L

V

N

N

V

I

Q

T

G

G

F

Y

G
|
G

K
x
P

E

T

A

A

G
|
G

E
x
A

A

A

L

I

A

A

T

Q

S

H

K

M

R

D

I

V

A

D

K

K

I

V

A

A

F
|
F

T
|
T

G
|
G

S
|
S

T

T

P

E

V
|
V

G

G

R

H

H

L

I

I

M

Q

A

K

C

A

A

A

A

G

E

D

-

S

N

N

I

L

I

K

P

R

C

V

T

T

V

L

E
|
E

L
|
L

G
|
G

G

G

K

K

S

S

P

P

N

S

I

I

Y

V

F

L

A

A

D

D

V

A

M

-

E

-

G

D

E

M

E

E

E

H

Y

A

I

V

E
|
E

K
x
Q

A

C

V

H

E
|
E

G

A

L

L

V

-

L

-

G

-

F

F

F
|
F

N

N

Q

M

G

G

E

Q

V

C

C
|
C

T

C

C

A

P

G

S

S

R

R

A

T

L

F

I

V

Q

E

E

E

S

S

I

I

Y

Y

E

N

P

E

F

F

M

L

A

E

R

R

V

T

M

V

D

E

K

K

V

A

A

K

Q

Q

I

R

R

K

R

V

G

G

D

N

P

P

F

F

D

E

T

L

D

D

T

T

M

Q

I

Q

G

G

A

P

Q

Q

A

V

S

D

R

K

Q

E

Q

Q

F

F

D

E

K

R

I

V

L

L

S

G

Y

Y

I

I

K

Q

I

L

A

G

R

Q

D

K

E

E

G

G

G

A

K

K

I

L

L

L

T

C

G

G

E

E

R

R

A

F

S

G

I

-

S

-

A

-

E

-

L

-

D

E

N

R

G

G

F

F

Y

F

I

I

Q

K

P

P

T

T

L

V

I

F

Q

G

G

G

-

V

R

Q

N

D

D

D

M

M

R

R

S

I

F

A

Q

K

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

I

Q

G

P

V

L

T

F

T

K

F

F

K

K

D

K

E

I

A

E

E

E

A

V

L

V

S

E

I

R

A

A

N

N

Q

N

T

T

Q

R

F

Y

G

G

L
|
L

G

A

A

A

G

A

V

V

W

F

T

T

R

R

D

D

T

L

N

D

L

K

A

A

Y

M

R

Y

M

F

G

T

R

Q

G

A

I

L

K

Q

A

A

G

G

R

T

V

V

W

W

T

V

N

N

C

T

Y

Y

H
x
N

I
|
I

Y
x
V

P

T

A

C

H

H

A

T

A

P

F
|
F

G

G

Y

F

K

K

Q

E

S

S

G

G

V

N

G

G

R

R

E

E

T

L

H

G

K

E

M

D

A

G

L

L

N

K

A

A

Y

Y

Q

T

Q

E

T

V

K

K

N

T

L

V

L

T

V

I

S

K

binding nicotinamide-adenine-dinucleotide: I158 (= I161), I159 (= I162), P160 (= P163), W161 (= W164), N162 (= N165), M167 (= M170), K185 (= K188), V186 (≠ P189), A187 (= A190), E188 (= E191), G218 (= G220), P219 (≠ K221), G222 (= G224), A223 (≠ E225), F236 (= F238), T237 (= T239), G238 (= G240), S239 (= S241), V242 (= V244), E261 (= E262), L262 (= L263), G263 (= G264), C295 (= C301), E392 (= E402), F394 (= F404), L420 (= L430), F458 (= F468)
binding 8-(2-methoxyphenyl)-10-(4-phenylphenyl)-1$l^{4},8-diazabicyclo[5.3.0]deca-1(7),9-diene: L113 (≠ A116), D114 (= D117), E117 (≠ L120), F163 (= F166), E281 (= E284), Q282 (≠ K285), E285 (= E288), F289 (= F295), N450 (≠ H460), I451 (= I461), V452 (≠ Y462)

7mjcA Crystal structure analysis of aldh1b1
42% identity, 94% coverage: 22:497/506 of query aligns to 16:487/493 of 7mjcA

query
sites
7mjcA

F

F

I

I

D

N

G

N

K

E

F

W

V

Q

E

D

P

A

I

V

G

S

G

K

E

K

F

T

F

F

M

P

N

T

T

V

S

N

P

P

V

T

D

T

G

G

S

E

N

V

I

I

G

G

Q

H

F

V

P

A

R

E

S

G

D

D

A

R

K

A

D

D

I

V

D

D

F

R

A

A

L

V

D

K

A

A

H

R

-

E

-

A

-

F

R

R

A

L

A

G

D

S

A

P

W

W

G

R

K

R

T

M

S

D

A

A

Q

S

H

E

R

R

A

G

N

R

L

L

L

N

Q

R

V

L

A

A

D

D

R

L

I

V

E

E

A

R

N

D

L

R

E

V

Y

Y

L

L

A

A

V

S

A

L

E

E

S

T

W

L

D

D

N

N

G

G

K

K

P

P

I

F

R

Q

E

E

T

S

L

Y

N

A

A

L

D

D

L

L

P

D

L

E

A

V

V

I

D

K

H

V

F

Y

R

R

Y

Y

F

F

A

A

G

G

C

W

L

A

R

D

A

K

Q

W

E

H

G

G

S

K

T

T

A

I

E

P

I

M

D

D

E

G

T

Q

T

H

V

F

A

C

Y

F

H

T

F

R

H

H

E

E

P

P

L

V

G

G

V

V

V

C

G

G

Q

Q

I
|
I

P
|
P

W
|
W

N
|
N

F

F

P

P

L

L

L

V

M
|
M

A

Q

A

G

W

W

K

K

L

L

A

A

P

P

A

A

L

L

A

A

A

T

G

G

N

N

C

T

V

V

L

M

K
|
K

P

V

A
|
A

E
|
E

Q

Q

T

T

P

P

L

L

S

S

I

A

T

L

L

Y

L

L

L

A

E

S

I

L

I

I

G

K

D

E

L

A

-

G

F

F

P

P

A

P

G

G

V

V

L

V

N

N

V

I

Q

T

G

G

F

Y

G
|
G

K
x
P

E

T

A

A

G
|
G

E
x
A

A

A

L

I

A

A

T

Q

S

H

K

M

R

D

I

V

A

D

K

K

I

V

A

A

F
|
F

T
|
T

G
|
G

S
|
S

T

T

P

E

V
|
V

G

G

R

H

H

L

I

I

M

Q

A

K

C

A

A

A

A

G

E

D

-

S

N

N

I

L

I

K

P

R

C

V

T

T

V

L

E
|
E

L
|
L

G
|
G

G

G

K

K

S

S

P

P

N

S

I

I

Y

V

F

L

A

A

D

D

V

A

M

-

E

-

G

D

E

M

E

E

E

H

Y

A

I

V

E

E

K

Q

A

C

V

H

E

E

G

A

L

L

V

-

L

-

G

-

F

F

N

N

Q

M

G

G

E

Q

V

C

C
|
C

T

C

C

A

P

G

S

S

R

R

A

T

L

F

I

V

Q

E

E

E

S

S

I

I

Y

Y

E

N

P

E

F

F

M

L

A

E

R

R

V

T

M

V

D

E

K

K

V

A

A

K

Q

Q

I

R

R

K

R

V

G

G

D

N

P

P

F

F

D

E

T

L

D

D

T

T

M

Q

I

Q

G

G

A

P

Q

Q

A

V

S

D

R

K

Q

E

Q

Q

F

F

D

E

K

R

I

V

L

L

S

G

Y

Y

I

I

K

Q

I

L

A

G

R

Q

D

K

E

E

G

G

G

A

K

K

I

L

L

L

T

C

G

G

E

E

R

R

A

F

S

G

I

-

S

-

A

-

E

-

L

-

D

E

N

R

G

G

F

F

Y

F

I

I

Q

K

P

P

T

T

L

V

I

F

Q

G

G

G

-

V

R

Q

N

D

D

D

M

M

R

R

S

I

F

A

Q

K

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

I

Q

G

P

V

L

T

F

T

K

F

F

K

K

D

K

E

I

A

E

E

E

A

V

L

V

S

E

I

R

A

A

N

N

Q

N

T

T

Q

R

F

Y

G

G

L
|
L

G

A

A

A

G

A

V

V

W

F

T

T

R

R

D

D

T

L

N

D

L

K

A

A

Y

M

R

Y

M

F

G

T

R

Q

G

A

I

L

K

Q

A

A

G

G

R

T

V

V

W

W

T

V

N

N

C

T

Y

Y

H

N

I

I

Y

V

P

T

A

C

H

H

A

T

A

P

F
|
F

G

G

Y

F

K

K

Q

E

S

S

G

G

V

N

G

G

R

R

E

E

T

L

H

G

K

E

M

D

A

G

L

L

N

K

A

A

Y

Y

Q

T

Q

E

T

V

K

K

N

T

L

V

L

T

V

I

S

K

binding nicotinamide-adenine-dinucleotide: I158 (= I161), I159 (= I162), P160 (= P163), W161 (= W164), N162 (= N165), M167 (= M170), K185 (= K188), A187 (= A190), E188 (= E191), G218 (= G220), P219 (≠ K221), G222 (= G224), A223 (≠ E225), F236 (= F238), T237 (= T239), G238 (= G240), S239 (= S241), V242 (= V244), E261 (= E262), L262 (= L263), G263 (= G264), C295 (= C301), E392 (= E402), F394 (= F404), L420 (= L430), F458 (= F468)

4go4A Crystal structure of pnpe in complex with nicotinamide adenine dinucleotide
43% identity, 94% coverage: 22:497/506 of query aligns to 6:476/487 of 4go4A

query
sites
4go4A

F

Y

I

I

D

D

G

G

K

R

F

F

V

V

E

D

P

A

I

V

G

A

G

G

E

G

F

T

F

I

M

D

N

V

T

V

S

S

P

P

V

H

D

D

G

G

S

S

N

L

I

I

G

T

Q

R

F

I

P

A

R

A

S

A

D

E

A

A

K

A

D

D

I

V

D

D

F

L

A

A

L

V

D

A

A

A

H

K

R

R

A

A

A

F

D

P

A

A

W

W

G

S

K

A

T

L

S

G

A

A

Q

A

H

E

R

R

A

G

N

R

L

L

Q

K

V

L

A

A

D

D

R

R

I

I

E

E

A

E

N

C

L

S

E

E

Y

E

L

L

A

A

V

Q

A

L

E

E

S

S

W

L

D

N

N

T

G

G

K

H

P

P

I

I

R

R

E

D

T

S

L

R

N

G

A

L

D

D

L

V

P

P

L

R

A

T

V

A

D

A

H

C

F

F

R

R

Y

Y

F

F

A

G

G

G

C

M

L

A

R

D

A

K

Q

I

E

E

G

G

S

S

T

V

A

I

E

P

I

V

D

D

E

A

T

G

T

F

V

L

A

N

Y

Y

H

V

F

Q

H

R

E

K

P

P

L

I

G

G

V

V

G

A

Q

Q

I
|
I

I
x
V

P
|
P

W
|
W

N
|
N

F

F

P

P

L

L

L

M

M
x
F

A

T

A

S

W

W

K

K

L

M

A

G

P

P

A

A

L

L

A

A

G

G

N

N

C

T

V

I

V

V

L

I

K
|
K

P
|
P

A
x
S

E
|
E

Q

I

T

T

P

P

L

L

S

S

I

T

T

L

L

R

L

I

L

V

E

E

I

L

I

M

G

T

D

E

L

V

-

G

F

F

P

P

A

K

G

G

V

V

L

V

N

N

V

V

Q

P

G

G

F

Y

G
|
G

K
x
H

E

T

A

A

G
|
G

E
x
Q

A

A

L

L

A

A

T

E

S

H

K

L

R

D

I

V

A

G

K

K

I

I

A

A

F
|
F

T
|
T

G
|
G

S
|
S

T

T

P

A

V
x
T

G

G

R

R

H

R

I
|
I

M

V

A

E

C

A

A

S

A

K

E

S

N

N

I

L

I

K

P

R

C

I

T

Q

V

L

E
|
E

L
|
L

G
|
G

G

G

K

K

S

G

P

A

N

N

I

I

Y

V

F

F

A

-

D

-

V

-

M

-

E

-

G

-

E

E

E

D

E

A

Y

N

I

I

E

E

K

A

A

A

V

V

E

N

G

G

L

A

V

A

L

W

G

A

F

I

F

F

-

H

N

N

Q

Q

G

G

E

Q

V

A

C
|
C

T

I

C

A

P

G

S

S

R

R

A

L

L

I

I

L

Q

H

E

K

S

D

I

I

Y

A

E

D

P

Q

F

F

M

L

A

E

R

R

V

F

M

I

D

A

K

L

V

A

A

K

Q

S

I

I

R

R

R

L

G

G

D

D

P

P

F

M

D

D

T

P

D

E

T

T

M

E

I

M

G

G

A

P

Q

L

A

T

S

S

R

A

Q

L

Q

R

F

R

D

D

K

R

I

V

L

L

S

S

Y

Y

I

I

K

D

I

I

A

A

R

I

D

E

E

Q

G

G

K

K

I

V

L

L

T

A

G

G

E

-

R

K

A

A

S

P

I

D

S

D

A

K

E

A

L

L

D

A

N

N

G

G

F

F

Y

Y

I

V

Q

E

P

P

T

T

L

V

I

V

Q

E

G

A

R

K

N

P

D

Q

M

D

R

R

S

V

F

C

Q

Q

E

E

E
|
E

I

V

F
|
F

G

G

P

P

V

F

I

V

G

T

V

V

T

V

T

R

F

F

K

S

D

S

E

D

A

E

E

E

A

A

L

L

S

A

I

I

A

A

N

N

Q

N

T

T

Q

E

F

Y

G

G

L
|
L

G

G

A

S

G

G

V

L

W

W

T

T

R

Q

D

N

T

L

N

A

L

R

A

A

Y

H

R

K

M

M

G

A

R

H

G

A

I

I

K

H

A

A

G

G

R

M

V

C

W

W

T

I

N

N

C

C

Y

Y

H

K

I

R

Y

V

P

S

A

P

H

G

A

S

A

P

F
|
F

G

G

Y

V

K

G

Q

Q

S

S

G

G

V

Y

G

G

R

R

E
|
E

T

M

H

G

K

F

M

E

A

A

L

I

N

H

A

D

Y

Y

Q

T

Q

E

T

A

K

R

N

S

L

V

L

W

V

V

S

N

active site: N149 (= N165), K172 (= K188), E247 (= E262), C281 (= C301), E381 (= E402), E458 (= E479)
binding nicotinamide-adenine-dinucleotide: I145 (= I161), V146 (≠ I162), P147 (= P163), W148 (= W164), N149 (= N165), F154 (≠ M170), K172 (= K188), P173 (= P189), S174 (≠ A190), E175 (= E191), G205 (= G220), H206 (≠ K221), G209 (= G224), Q210 (≠ E225), F223 (= F238), T224 (= T239), G225 (= G240), S226 (= S241), T229 (≠ V244), I233 (= I248), E247 (= E262), L248 (= L263), G249 (= G264), C281 (= C301), E381 (= E402), F383 (= F404), L409 (= L430), F447 (= F468)

5l13A Structure of aldh2 in complex with 2p3 (see paper)
43% identity, 94% coverage: 22:496/506 of query aligns to 17:487/494 of 5l13A

query
sites
5l13A

F

F

I

I

D

N

G

N

K

E

F

W

V

H

E

D

P

A

I

V

G

S

G

R

E

K

F

T

F

F

M

P

N

T

T

V

S

N

P

P

V

S

D

T

G

G

S

E

N

V

I

I

G

C

Q

Q

F

V

P

A

R

E

S

G

D

D

A

K

K

E

D

D

I

V

D

D

F

K

A

A

L

V

D

K

A

A

H

R

R

A

A

A

-

F

-

Q

-

L

A

G

D

S

A

P

W

W

G

R

K

R

T

M

S

D

A

A

Q

S

H

H

R

R

A

G

N

R

L

L

L

N

Q

R

V

L

A

A

D

D

R

L

I

I

E

E

A

R

N

D

L

R

E

T

Y

Y

L

L

A

A

V

A

A

L

E

E

S

T

W

L

D

D

N

N

G

G

K

K

P

P

I

Y

R

V

E

I

T

S

L

Y

N

L

A

V

D

D

L

L

P

D

L
x
M

A

V

V

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

L

A

R

D

A

K

Q

Y

E

H

G

G

S

K

T

T

A

I

E

P

I

I

D

D

E

G

T

D

T

F

V

F

A

S

Y

Y

H

T

F

R

H

H

E

E

P

P

L

V

G

G

V

V

V

C

G

G

Q

Q

I

I

P

P

W

W

N
|
N

F
|
F

P

P

L

L

L
|
L

M
|
M

A

Q

A

A

W
|
W

K

K

L

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

C

V

V

V

L

M

K
|
K

P

V

A

A

E

E

Q

Q

T

T

P

P

L

L

S

T

I

A

T

L

L

Y

L

V

L

A

E

N

I

L

I

I

G

K

D

E

L

A

-

G

F

F

P

P

A

P

G

G

V

V

L

V

N

N

V

I

V

V

Q

P

G

G

F

F

G

G

K

P

E

T

A

A

G

G

E

A

A

A

L

I

A

A

T

S

S

H

K

E

R

D

I

V

A

D

K

K

I

V

A

A

F

F

T

T

G

G

S

S

T

T

P

E

V

I

G

G

R

R

H

V

I

I

-

Q

M

V

A

A

C

A

A

G

A

S

E

S

N

N

I

L

I

K

P

R

C

V

T

T

V

L

E
|
E

L

L

G

G

K

K

S

S

P

P

N

N

I

I

Y

I

F

M

A

S

D

D

V

A

M

-

E

-

G

D

E

M

E

D

E

W

Y

A

I

V

E

E

K

Q

A

A

V

H

E
x
F

G

A

L

L

V

-

L

-

G

-

F

F

F
|
F

N

N

Q

Q

G

G

E

Q

V
x
C

C
|
C

T
x
C

C

A

P

G

S

S

R

R

A

T

L

F

I

V

Q

Q

E

E

S

D

I

I

Y

Y

E

D

P

E

F

F

M

V

A

E

R

R

V

S

M

V

D

A

K

R

V

A

A

K

Q

S

I

R

R

V

G

G

D

N

P

P

F

F

D

D

T

S

D

K

T

T

M

E

I

Q

G

G

A

P

Q

Q

A

V

S

D

R

E

Q

T

Q

Q

F

F

D

K

K

K

I

I

L

L

S

G

Y

Y

I

I

K

N

I

T

A

G

R

K

D

Q

E

E

G

G

G

A

K

K

I

L

L

L

T

C

G

G

E

G

R

I

A

A

S

A

I

-

S

-

A

-

E

-

L

-

D

D

N

R

G

G

F

Y

Y

F

I

I

Q

Q

P

P

T

T

L

V

I

F

Q

G

G

D

R

V

N

Q

D

D

-

G

M

M

R

T

S

I

F

A

Q

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

I

M

G

Q

V

I

T

L

T

K

F

F

K

K

D

T

E

I

A

E

E

E

A

V

L

V

S

G

I

R

A

A

N

N

Q

N

T

S

Q

T

F

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

T

T

R

K

D

D

T

L

N

D

L

K

A

A

Y

N

R

Y

M

L

G

S

R

Q

G

A

I

L

K

Q

A

A

G

G

R

T

V

V

W

W

T

V

N

N

C

C

Y

Y

H
x
D

I

V

Y
x
F

P

G

A

A

H

Q

A

S

A

P

F
|
F

G

G

Y

Y

K

K

Q

M

S

S

G

G

V

S

G

G

R

R

E
|
E

T

L

H

G

K

E

M

Y

A

G

L

L

N

Q

A

A

Y

Y

Q

T

Q

E

T

V

K

K

N

T

L

V

L

T

V

V

active site: N163 (= N165), K186 (= K188), E262 (= E262), C296 (= C301), E393 (= E402), E470 (= E479)
binding 2,3,5-trimethyl-6-propyl-7H-furo[3,2-g][1]benzopyran-7-one: M118 (≠ L120), F164 (= F166), L167 (= L169), M168 (= M170), W171 (= W173), F286 (≠ E288), F290 (= F295), C295 (≠ V300), C296 (= C301), C297 (≠ T302), D451 (≠ H460), F453 (≠ Y462), F459 (= F468)

4kwgA Crystal structure analysis of aldh2+aldib13 (see paper)
43% identity, 94% coverage: 22:496/506 of query aligns to 17:487/494 of 4kwgA

query
sites
4kwgA

F

F

I

I

D

N

G

N

K

E

F

W

V

H

E

D

P

A

I

V

G

S

G

R

E

K

F

T

F

F

M

P

N

T

T

V

S

N

P

P

V

S

D

T

G

G

S

E

N

V

I

I

G

C

Q

Q

F

V

P

A

R

E

S

G

D

D

A

K

K

E

D

D

I

V

D

D

F

K

A

A

L

V

D

K

A

A

H

R

R

A

A

A

-

F

-

Q

-

L

A

G

D

S

A

P

W

W

G

R

K

R

T

M

S

D

A

A

Q

S

H

H

R

R

A

G

N

R

L

L

L

N

Q

R

V

L

A

A

D

D

R

L

I

I

E

E

A

R

N

D

L

R

E

T

Y

Y

L

L

A

A

V

A

A

L

E

E

S

T

W

L

D

D

N

N

G

G

K

K

P

P

I

Y

R

V

E

I

T

S

L

Y

N

L

A

V

D

D

L

L

P

D

L

M

A

V

V

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

L

A

R

D

A

K

Q

Y

E

H

G

G

S

K

T

T

A

I

E

P

I

I

D

D

E

G

T

D

T

F

V

F

A

S

Y

Y

H

T

F

R

H

H

E

E

P

P

L

V

G

G

V

V

V

C

G

G

Q

Q

I

I

P

P

W

W

N
|
N

F
|
F

P

P

L

L

M
|
M

A

Q

A

A

W
|
W

K

K

L

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

C

V

V

V

L

M

K
|
K

P

V

A

A

E

E

Q

Q

T

T

P

P

L

L

S

T

I

A

T

L

L

Y

L

V

L

A

E

N

I

L

I

I

G

K

D

E

L

A

-

G

F

F

P

P

A

P

G

G

V

V

L

V

N

N

V

I

V

V

Q

P

G

G

F

F

G

G

K

P

E

T

A

A

G

G

E

A

A

A

L

I

A

A

T

S

S

H

K

E

R

D

I

V

A

D

K

K

I

V

A

A

F

F

T

T

G

G

S

S

T

T

P

E

V

I

G

G

R

R

H

V

I

I

-

Q

M

V

A

A

C

A

A

G

A

S

E

S

N

N

I

L

I

K

P

R

C

V

T

T

V

L

E
|
E

L

L

G

G

K

K

S

S

P

P

N

N

I

I

Y

I

F

M

A

S

D

D

V

A

M

-

E

-

G

D

E

M

E

D

E

W

Y

A

I

V

E

E

K

Q

A

A

V

H

E

F

G

A

L

L

V

-

L

-

G

-

F

F

N

N

Q

Q

G

G

E

Q

V
x
C

C
|
C

T
x
C

C

A

P

G

S

S

R

R

A

T

L

F

I

V

Q

Q

E

E

S

D

I

I

Y

Y

E

D

P

E

F

F

M

V

A

E

R

R

V

S

M

V

D

A

K

R

V

A

A

K

Q

S

I

R

R

V

G

G

D

N

P

P

F

F

D

D

T

S

D

K

T

T

M

E

I

Q

G

G

A

P

Q

Q

A

V

S

D

R

E

Q

T

Q

Q

F

F

D

K

K

K

I

I

L

L

S

G

Y

Y

I

I

K

N

I

T

A

G

R

K

D

Q

E

E

G

G

G

A

K

K

I

L

L

L

T

C

G

G

E

G

R

I

A

A

S

A

I

-

S

-

A

-

E

-

L

-

D

D

N

R

G

G

F

Y

Y

F

I

I

Q

Q

P

P

T

T

L

V

I

F

Q

G

G

D

R

V

N

Q

D

D

-

G

M

M

R

T

S

I

F

A

Q

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

I

M

G

Q

V

I

T

L

T

K

F

F

K

K

D

T

E

I

A

E

E

E

A

V

L

V

S

G

I

R

A

A

N

N

Q

N

T

S

Q

T

F

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

T

T

R

K

D

D

T

L

N

D

L

K

A

A

Y

N

R

Y

M

L

G

S

R

Q

G

A

I

L

K

Q

A

A

G

G

R

T

V

V

W

W

T

V

N

N

C

C

Y

Y

H
x
D

I

V

Y
x
F

P

G

A

A

H

Q

A

S

A

P

F

F

G

G

Y

Y

K

K

Q

M

S

S

G

G

V

S

G

G

R

R

E
|
E

T

L

H

G

K

E

M

Y

A

G

L

L

N

Q

A

A

Y

Y

Q

T

Q

E

T

V

K

K

N

T

L

V

L

T

V

V

active site: N163 (= N165), K186 (= K188), E262 (= E262), C296 (= C301), E393 (= E402), E470 (= E479)
binding 7-bromo-5-methyl-1H-indole-2,3-dione: F164 (= F166), M168 (= M170), W171 (= W173), C295 (≠ V300), C296 (= C301), C297 (≠ T302), D451 (≠ H460), F453 (≠ Y462)

4kwfA Crystal structure analysis of aldh2+aldib33 (see paper)
43% identity, 94% coverage: 22:496/506 of query aligns to 17:487/494 of 4kwfA

query
sites
4kwfA

F

F

I

I

D

N

G

N

K

E

F

W

V

H

E

D

P

A

I

V

G

S

G

R

E

K

F

T

F

F

M

P

N

T

T

V

S

N

P

P

V

S

D

T

G

G

S

E

N

V

I

I

G

C

Q

Q

F

V

P

A

R

E

S

G

D

D

A

K

K

E

D

D

I

V

D

D

F

K

A

A

L

V

D

K

A

A

H

R

R

A

A

A

-

F

-

Q

-

L

A

G

D

S

A

P

W

W

G

R

K

R

T

M

S

D

A

A

Q

S

H

H

R

R

A

G

N

R

L

L

L

N

Q

R

V

L

A

A

D

D

R

L

I

I

E

E

A

R

N

D

L

R

E

T

Y

Y

L

L

A

A

V

A

A

L

E

E

S

T

W

L

D

D

N

N

G

G

K

K

P

P

I

Y

R

V

E

I

T

S

L

Y

N

L

A

V

D

D

L

L

P

D

L

M

A

V

V

L

D

K

H

C

F

L

R

R

Y

Y

F

Y

A

A

G

G

C

W

L

A

R

D

A

K

Q

Y

E

H

G

G

S

K

T

T

A

I

E

P

I

I

D

D

E

G

T

D

T

F

V

F

A

S

Y

Y

H

T

F

R

H

H

E

E

P

P

L

V

G

G

V

V

V

C

G

G

Q

Q

I

I

P

P

W

W

N
|
N

F
|
F

P

P

L

L

L
|
L

M
|
M

A

Q

A

A

W
|
W

K

K

L

L

A

G

P

P

A

A

L

L

A

A

A

T

G

G

N

N

C

V

V

V

L

M

K
|
K

P

V

A

A

E

E

Q

Q

T

T

P

P

L

L

S

T

I

A

T

L

L

Y

L

V

L

A

E

N

I

L

I

I

G

K

D

E

L

A

-

G

F

F

P

P

A

P

G

G

V

V

L

V

N

N

V

I

V

V

Q

P

G

G

F

F

G

G

K

P

E

T

A

A

G

G

E

A

A

A

L

I

A

A

T

S

S

H

K

E

R

D

I

V

A

D

K

K

I

V

A

A

F

F

T

T

G

G

S

S

T

T

P

E

V

I

G

G

R

R

H

V

I

I

-

Q

M

V

A

A

C

A

A

G

A

S

E

S

N

N

I

L

I

K

P

R

C

V

T

T

V

L

E
|
E

L

L

G

G

K

K

S

S

P

P

N

N

I

I

Y

I

F

M

A

S

D

D

V

A

M

-

E

-

G

D

E

M

E

D

E

W

Y

A

I

V

E

E

K

Q

A

A

V

H

E

F

G

A

L

L

V

-

L

-

G

-

F

F

F
|
F

N

N

Q

Q

G

G

E

Q

V
x
C

C
|
C

T
x
C

C

A

P

G

S

S

R

R

A

T

L

F

I

V

Q

Q

E

E

S

D

I

I

Y

Y

E

D

P

E

F

F

M

V

A

E

R

R

V

S

M

V

D

A

K

R

V

A

A

K

Q

S

I

R

R

V

G

G

D

N

P

P

F

F

D

D

T

S

D

K

T

T

M

E

I

Q

G

G

A

P

Q

Q

A

V

S

D

R

E

Q

T

Q

Q

F

F

D

K

K

K

I

I

L

L

S

G

Y

Y

I

I

K

N

I

T

A

G

R

K

D

Q

E

E

G

G

G

A

K

K

I

L

L

L

T

C

G

G

E

G

R

I

A

A

S

A

I

-

S

-

A

-

E

-

L

-

D

D

N

R

G

G

F

Y

Y

F

I

I

Q

Q

P

P

T

T

L

V

I

F

Q

G

G

D

R

V

N

Q

D

D

-

G

M

M

R

T

S

I

F

A

Q

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

I

M

G

Q

V

I

T

L

T

K

F

F

K

K

D

T

E

I

A

E

E

E

A

V

L

V

S

G

I

R

A

A

N

N

Q

N

T

S

Q

T

F

Y

G

G

L

L

G

A

A

A

G

A

V

V

W

F

T

T

R

K

D

D

T

L

N

D

L

K

A

A

Y

N

R

Y

M

L

G

S

R

Q

G

A

I

L

K

Q

A

A

G

G

R

T

V

V

W

W

T

V

N

N

C

C

Y

Y

H
x
D

I

V

Y
x
F

P

G

A

A

H

Q

A

S

A

P

F
|
F

G

G

Y

Y

K

K

Q

M

S

S

G

G

V

S

G

G

R

R

E
|
E

T

L

H

G

K

E

M

Y

A

G

L

L

N

Q

A

A

Y

Y

Q

T

Q

E

T

V

K

K

N

T

L

V

L

T

V

V

active site: N163 (= N165), K186 (= K188), E262 (= E262), C296 (= C301), E393 (= E402), E470 (= E479)
binding 1-benzyl-1H-indole-2,3-dione: F164 (= F166), L167 (= L169), M168 (= M170), W171 (= W173), E262 (= E262), F290 (= F295), C295 (≠ V300), C296 (= C301), C297 (≠ T302), D451 (≠ H460), F453 (≠ Y462), F459 (= F468)

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, 94% coverage: 22:496/506 of query aligns to 17:487/494 of 3sz9A

query
sites
3sz9A

F

F

I

I

D

N

G

N

K

E

F

W

V

H</