SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_028053376.1 NCBI__GCF_000017145.1:WP_028053376.1 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)

P17202 Aminoaldehyde dehydrogenase BADH; 4-trimethylammoniobutyraldehyde dehydrogenase BADH; Aminobutyraldehyde dehydrogenase BADH; Betaine aldehyde dehydrogenase; SoBADH; EC 1.2.1.-; EC 1.2.1.47; EC 1.2.1.19; EC 1.2.1.8 from Spinacia oleracea (Spinach) (see 3 papers)
35% identity, 98% coverage: 4:471/477 of query aligns to 8:480/497 of P17202

query
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P17202

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I28 (≠ V21) binding K(+)
D96 (≠ E88) binding K(+)
SPW 156:158 (≠ TPW 145:147) binding NAD(+)
Y160 (≠ F149) mutation to A: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-(trimethylamino)butanal.
W167 (= W156) mutation to A: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-aminobutanal.
KPSE 182:185 (≠ KPAE 171:174) binding NAD(+)
L186 (= L175) binding K(+)
SSAT 236:239 (≠ STAT 225:228) binding NAD(+)
V251 (≠ N240) binding in other chain
L258 (≠ M247) binding NAD(+)
W285 (≠ F274) mutation to A: Decreases binding affinity for betaine aldehyde.
E390 (= E379) binding NAD(+)
A441 (≠ M430) mutation to I: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-aminobutanal.
C450 (≠ V440) mutation to S: Loss of partial inactivation by betaine aldehyde in the absence of NAD(+).
W456 (≠ F446) binding NAD(+); mutation to A: Decreases binding affinity for betaine aldehyde.
K460 (= K450) binding K(+)

7rluA Structure of aldh1l1 (10-formyltetrahydrofolate dehydrogenase) in complex with NADP (see paper)
36% identity, 98% coverage: 4:472/477 of query aligns to 103:578/583 of 7rluA

query
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7rluA

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binding nadp nicotinamide-adenine-dinucleotide phosphate: K278 (= K171), S310 (≠ K203), G311 (= G204), G315 (= G208), G331 (= G224), S332 (= S225), V335 (≠ T228)
binding 4'-phosphopantetheine: K201 (≠ A94), F382 (= F274), N387 (≠ R279), C388 (= C280), N545 (≠ T437)

4go2A Crystal structure of thE C-terminal domain of 10'formyltetrahydrofolate dehydrogenase in complex with thio-NADP (see paper)
36% identity, 98% coverage: 4:472/477 of query aligns to 18:493/498 of 4go2A

query
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4go2A

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N

S

P

P

F

L

V

I

L

F

D

A

D

D

A

C

D

D

L

L

S

N

V

K

A

A

V

V

E

Q

A

M

A

G

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M

N

S

S

S

A

V

F

F

S

N

T

K

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G

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E

R

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C
|
C

T

I

A

A

S

A

S

G

R

R

I

L

I

F

V

V

T

E

E

E

G

S

I

I

H

H

D

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R

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A

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A

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M

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G

V

E

E

R

E

I

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E

G

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K

V

I

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G

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A

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S

A

Q

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L

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D

L

T

V

D

E

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Y

I

C

A

Q

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R

G

G

K

V

K

K

E

E

G

G

A

A

K

T

L

L

A

V

F

C

G

G

E

N

L

Q

V

V

S

P

R

R

D

-

T

-

P

P

G

G

F

F

Y

F

L

F

Q

Q

P

P

A

T

L

V

F

F

T

T

E

D

A

V

T

E

N

D

D

H

M

M

R

Y

I

I

S

A

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K

E

E

E
|
E

I

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F
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F

G

G

P

P

V

I

A

M

A

I

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I

I

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R

R

V

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R

A

-

D

-

G

D

D

Y

V

D

D

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A

A

V

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L

A

S

V

R

A

A

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N

D

A

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E

F

F

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G

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L

S

A

S

S

G

G

I

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A

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T

T

R

S

D

L

I

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N

H

K

A

A

T

L

H

Y

F

V

K

S

R

D

N

K

A

L

E

Q

A

A

G

G

M

T

V

V

M

F

V

I

N

N

L

T

P

Y

T

N

A

K

G

-

V

T

D

D

F

V

H

A

V

A

P

P

F

F

G

G

R

F

K

K

A

Q

S

S

S

G

Y

F

G

G

P

-

R

K

E
x
D

Q

L

G

G

K

E

Y

A

A

A

A

L

E

N

F

E

Y

Y

T

L

N

R

V

I

K

K

T

T

active site: N170 (= N148), K193 (= K171), E269 (= E246), C303 (= C280), E400 (= E379), D479 (≠ E458)
binding 7-thionicotinamide-adenine-dinucleotide phosphate: V166 (≠ I144), I167 (≠ T145), P168 (= P146), W169 (= W147), K193 (= K171), A195 (= A173), Q196 (≠ E174), S225 (≠ K203), G226 (= G204), G230 (= G208), Q231 (= Q209), F244 (= F222), G246 (= G224), S247 (= S225), V250 (≠ T228), I254 (≠ V232), E269 (= E246), G271 (= G248), C303 (= C280), E400 (= E379), F402 (= F381)

2o2rA Crystal structure of thE C-terminal domain of rat 10'formyltetrahydrofolate dehydrogenase in complex with NADPH (see paper)
36% identity, 98% coverage: 4:472/477 of query aligns to 18:493/498 of 2o2rA

query
sites
2o2rA

H

Y

Q

Q

N

L

L

F

I

I

A

G

G

G

E

E

W

F

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V

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D

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A

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A

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N

T

V

Y

N

N

P

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I

N

N

T

P

N

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D

D

-

G

-

S

V

V

V

I

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C

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V

A

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L

A

A

S

Q

A

V

E

S

D

D

A

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K

D

A

K

A

A

I

V

A

A

K

K

A

E

A

A

F

F

P

E

T

N

-

G

-

L

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W

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S

I

G

N

I

A

L

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E

D

R

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I

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K

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T

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A

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Q

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H

K

Q

D

E

E

E

L

L

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A

R

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L

I

L

E

S

A

R

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E

D

E

A

G

G

K

A

T

V

-

Y

-

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-

L

-

A

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L

A

K

E

T

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H

I

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G

E

M

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V

I

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-

A

-

G

-

Q

Q

I

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F

F

E

R

F

Y

F

F

A

A

G

G

E

W

T

C

L

D

R

K

L

I

A

Q

G

G

E

A

V

T

V

I

P

P

-

I

-

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S

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V

A

R

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P

P

G

N

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L

E

T

I

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-

K

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E

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P

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G

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V

C

G

G

I

I

I
x
V

T
x
I

P

P

W
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W

N
|
N

F

Y

P

P

I

L

A

M

I

M

P

L

A

S

W

W

K

K

V

T

A

A

P

A

A

C

L

L

C

A

Y

A

G

G

N

N

T

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V

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F

I

K
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K

P

P

A
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A

E
x
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G

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L

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A

A

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K

G

G

V

V

L

V

N

N

L

I

V

L

M

P

G

G

K
x
S

G
|
G

S

S

V

L

V

V

G
|
G

Q
|
Q

A

R

M

L

L

S

D

D

S

H

P

P

D

D

V

V

Q

R

A

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F
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F

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S

T

T

A

E

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x
V

G

G

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R

H

V
x
I

A

M

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K

A

S

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C

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A

E

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H

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N

N

-

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I

A

M

A

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V

I

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V

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-

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-

G

D

D

Y

V

D

D

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A

A

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L

A

S

V

R

A

A

N

N

D

A

T

T

P

E

F

F

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L

S

A

S

S

G

G

I

V

A

F

T

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T

R

S

D

L

I

K

N

H

K

A

A

T

L

H

Y

F

V

K

S

R

D

N

K

A

L

E

Q

A

A

G

G

M

T

V

V

M

F

V

I

N

N

L

T

P

Y

T

N

A

K

G

-

V

T

D

D

F

V

H

A

V

A

P

P

F

F

G

G

R

F

K

K

A

Q

S

S

S

G

Y

F

G

G

P

-

R

K

E
x
D

Q

L

G

G

K

E

Y

A

A

A

A

L

E

N

F

E

Y

Y

T

L

N

R

V

I

K

K

T

T

active site: N170 (= N148), K193 (= K171), E269 (= E246), C303 (= C280), E400 (= E379), D479 (≠ E458)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: V166 (≠ I144), I167 (≠ T145), W169 (= W147), K193 (= K171), A195 (= A173), Q196 (≠ E174), S225 (≠ K203), G226 (= G204), G230 (= G208), Q231 (= Q209), F244 (= F222), S247 (= S225), V250 (≠ T228), I254 (≠ V232)

P28037 Cytosolic 10-formyltetrahydrofolate dehydrogenase; 10-FTHFDH; FDH; Aldehyde dehydrogenase family 1 member L1; FBP-CI; EC 1.5.1.6 from Rattus norvegicus (Rat) (see 5 papers)
36% identity, 98% coverage: 4:472/477 of query aligns to 422:897/902 of P28037

query
sites
P28037

H

Y

Q

Q

N

L

L

F

I

I

A

G

G

G

E

E

W

F

V

V

G

D

E

A

D

E

G

G

V

S

A

K

N

T

V

Y

N

N

P

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S

I

N

N

T

P

N

T

D

D

-

G

-

S

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V

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S

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A

A

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A

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E

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D

D

A

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K

D

A

K

A

A

I

V

A

A

K

K

A

E

A

A

F

F

P

E

T

N

-

G

-

L

W

W

S

G

R

K

S

I

G

N

I

A

L

R

E

D

R

R

H

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A

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I

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L

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K

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K

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T

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A

A

D

D

E

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I

M

L

E

A

Q

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H

K

Q

D

E

E

E

L

L

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A

R

T

L

I

L

E

S

A

R

L

E

D

E

A

G

G

K

A

T

V

-

Y

-

T

-

L

-

A

L

L

A

K

E

T

G

H

I

V

G

G

E

M

T

S

V

I

R

-

A

-

G

-

Q

Q

I

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F

F

E

R

F

Y

F

F

A

A

G

G

E

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T

C

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D

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K

L

I

A

Q

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G

E

A

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P

-

I

-

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P

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T

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-

K

E

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P

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G

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C

G

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I

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I

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x
I

P
|
P

W
|
W

N

N

F

Y

P

P

I

L

A

M

I

M

P

L

A

S

W

W

K

K

V

T

A

A

P

A

A

C

L

L

C

A

Y

A

G

G

N

N

T

T

V

V

F

I

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K

P
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P

A
|
A

E
x
Q

L

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P

G

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C

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A

W

L

A

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I

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A

D

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T

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L

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K

A

A

G

G

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I

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P

K

K

G

G

V

V

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V

N

N

L

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V

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M

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G

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K

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G
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G

S
|
S

V
x
L

V
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V

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G

Q
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Q

A

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L

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S

D

D

S

H

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S

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G

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K

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H

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I

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A

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N

-

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Y

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L

E
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E

M
x
L

G

G

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K

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S

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P

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A

D

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A

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D

D

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M

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x
K

D

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E

Y

Y

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K

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E

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-

T

-

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F

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Q

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P

A

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F

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N

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D

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E

E

E
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E

I
x
S

F
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F

G

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P

P

V

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A

M

A

I

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I

I

S

R

R

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R

A

-

D

-

G

D

D

Y

V

D

D

E

A

A

V

L

L

A

S

V

R

A

A

N

N

D

A

T

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P

E

F

F

G

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A

S

S

G

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A

F

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T

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R

S

D

L

I

K

N

H

K

A

A

T

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H

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R

D

N

K

A

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E

Q

A

A

G

G

M

T

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V

M

F

V

I

N

N

L

T

P

Y

T

N

A

K

G

-

V

T

D

D

F

V

H

A

V

A

P

P

F

F

G

G

R

F

K

K

A

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S

S

S

G

Y

F

G

G

P

-

R

K

E

D

Q

L

G

G

K

E

Y

A

A

A

A

L

E

N

F

E

Y

Y

T

L

N

R

V

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K

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T

T

IPW 571:573 (≠ TPW 145:147) binding NADP(+)
KPAQ 597:600 (≠ KPAE 171:174) binding NADP(+)
GSLVGQ 630:635 (≠ GSVVGQ 204:209) binding NADP(+)
GS 650:651 (= GS 224:225) binding NADP(+)
E673 (= E246) mutation to A: Loss of aldehyde dehydrogenase activity.
EL 673:674 (≠ EM 246:247) binding NADP(+)
C707 (= C280) mutation to A: Loss of formyltetrahydrofolate dehydrogenase activity. No effect on formyltetrahydrofolate hydrolase activity. No effect on NADP binding. No effect on homotetramerization.
K757 (≠ Q330) binding NADP(+)
ESF 804:806 (≠ EIF 379:381) binding NADP(+)

Sites not aligning to the query:

142 Essential for catalytic activity; D→A: Loss of formyltetrahydrofolate dehydrogenase activity. Loss of formyltetrahydrofolate hydrolase activity. No effect on aldehyde dehydrogenase activity.
354 modified: O-(pantetheine 4'-phosphoryl)serine; S→A: Loss of phosphopantetheinylation. Loss of formyltetrahydrofolate dehydrogenase activity. No effect on hydrolase and aldehyde dehydrogenase activities in vitro.

P25526 Succinate-semialdehyde dehydrogenase [NADP(+)] GabD; SSDH; Glutarate-semialdehyde dehydrogenase; EC 1.2.1.79; EC 1.2.1.- from Escherichia coli (strain K12) (see paper)
36% identity, 98% coverage: 4:471/477 of query aligns to 11:476/482 of P25526

query
sites
P25526

H

Q

Q

Q

N

A

L

L

I

I

A

N

G

G

E

E

W

W

V

L

G

D

E

A

-

N

-

G

D

E

G

A

V

I

A

D

N

V

V

T

N

N

P

P

S

A

N

N

T

-

N

G

D

D

V

K

V

L

G

G

D

S

Y

V

A

P

R

K

A

M

S

G

A

A

E

D

D

E

A

T

K

R

A

A

I

I

A

D

A

A

K

N

A

R

A

A

F

L

P

P

T

A

W

W

S

R

R

A

S

L

G

T

I

A

L

K

E

E

R

R

H

A

A

T

I

I

L

L

K

R

K

N

T

W

A

F

D

N

E

L

I

M

L

M

A

E

R

H

K

Q

D

D

E

D

L

L

G

A

R

R

L

L

L

M

S

T

R

L

E

E

E

Q

G

G

K

K

T

P

L

L

A

A

E

E

G

A

I

K

G

G

E

E

T

I

V

S

R

Y

A

A

G

A

Q

S

I

F

F

I

E

E

F

W

F

F

A

A

G

E

E

E

T

G

L

K

R

R

L

I

A

Y

G

G

E

D

V

T

V

I

P

P

S

G

V

H

R

Q

P

A

G

D

I

K

G

R

V

L

E

I

I

V

T

I

R

K

E

Q

P

P

V

I

G

G

V

V

V

T

G

A

I

A

I

I

T

T

P

P

W
|
W

N
|
N

F

F

P

P

I

A

A

A

I

M

P

I

A

T

W

R

K

K

V

A

A

G

P

P

A

A

L

L

C

A

Y

A

G

G

N

C

T

T

V

M

V

V

F

L

K
|
K

P
|
P

A
|
A

E
x
S

L

Q

V

T

P

P

G

F

C

S

S

A

W

L

A

A

I

L

V

A

D

E

I

L

L

A

H

I

R

R

A

A

G

G

L

V

P

P

K

A

G

G

V

V

L

F

N

N

L

V

V

V

M

T

G

G

K

S

G

A

S

G

V

A

V

V

G

G

Q

N

A

E

M

L

L

T

D

S

S

N

P

P

D

L

V

V

Q

R

A

K

I

L

T

S

F

F

T

T

G
|
G

S
|
S

T

T

A

E

T

I

G

G

K

R

R

Q

V

L

A

M

V

E

A

Q

S

C

V

A

E

K

H

D

N

I

R

K

K

K

Y

V

Q

S

L

L

E

E

M
x
L

G

G

K

N

N

A

P

P

F

F

V

I

V

V

L

F

D

D

A

A

D

D

L

L

S

D

V

K

A

A

V

V

E

E

A

G

A

A

V

L

N

A

S

S

A

K

F

F

F

R

S

N

T

A

G

G

Q

Q

R

T

C

C

T

V

A

C

S

A

S

N

R

R

I

L

I

Y

V

V

T

Q

E

D

G

G

I

V

H

Y

D

D

R

R

F

F

V

A

A

E

A

K

M

L

G

Q

E

Q

R

A

I

V

K

S

G

K

L

L

V

H

V

I

D

G

D

D

A

G

L

L

K

D

A

N

G

G

T

V

H

T

I

I

G

G

P

P

V

L

V

I

D

D

Q

E

S

K

Q

A

L

V

N

A

Q

K

D

V

T

E

D

E

Y

H

I

I

A

A

I

D

G

A

K

L

K

E

E

K

G

G

A

A

K

R

L

V

A

V

F

C

G

G

E

K

L

A

V

H

S

E

R

R

D

G

T

-

P

-

G

G

F

N

Y

F

L

F

Q

Q

P

P

A

T

L

I

F

L

T

V

E

D

A

V

T

P

N

A

D

N

M

A

R

K

I

V

S

S

R

K

E

E

E
|
E

I

T

F

F

G

G

P

P

V

L

A

A

A

P

V

L

I

F

R

R

V

F

R

K

D

D

Y

E

D

A

E

D

A

V

L

I

A

A

V

Q

A

A

N

N

D

D

T

T

P

E

F

F

G

G

L

L

S

A

G

Y

I

F

A

Y

T

A

T

R

S

D

L

L

K

S

H

R

A

V

T

F

H

R

F

V

K

G

R

E

N

A

A

L

E

E

A

Y

G

G

M

I

V

V

M

G

V

I

N

N

L

-

P

-

T

T

A

G

G

I

V

I

D

S

F

N

H

E

V

V

-

A

P

P

F

F

G

G

R

I

K

K

A

A

S

S

S

G

Y

L

G

G

P

-

R

R

E

E

Q

G

G

S

K

K

Y

Y

A

G

A

I

E

E

F

D

Y

Y

T

L

N

E

V

I

K

K

WN 156:157 (= WN 147:148) binding NADP(+)
KPAS 180:183 (≠ KPAE 171:174) binding NADP(+)
GS 233:234 (= GS 224:225) binding NADP(+)
L256 (≠ M247) binding NADP(+)
E386 (= E379) binding NADP(+)

3jz4A Crystal structure of e. Coli NADP dependent enzyme (see paper)
36% identity, 98% coverage: 4:471/477 of query aligns to 10:475/481 of 3jz4A

query
sites
3jz4A

H

Q

Q

Q

N

A

L

L

I

I

A

N

G

G

E

E

W

W

V

L

G

D

E

A

-

N

-

G

D

E

G

A

V

I

A

D

N

V

V

T

N

N

P

P

S

A

N

N

T

-

N

G

D

D

V

K

V

L

G

G

D

S

Y

V

A

P

R

K

A

M

S

G

A

A

E

D

D

E

A

T

K

R

A

A

I

I

A

D

A

A

K

N

A

R

A

A

F

L

P

P

T

A

W

W

S

R

R

A

S

L

G

T

I

A

L

K

E

E

R

R

H

A

A

T

I

I

L

L

K

R

K

N

T

W

A

F

D

N

E

L

I

M

L

M

A

E

R

H

K

Q

D

D

E

D

L

L

G

A

R

R

L

L

L

M

S

T

R

L

E

E

E

Q

G

G

K

K

T

P

L

L

A

A

E

E

G

A

I

K

G

G

E

E

T

I

V

S

R

Y

A

A

G

A

Q

S

I

F

F

I

E

E

F

W

F

F

A

A

G

E

E

E

T

G

L

K

R

R

L

I

A

Y

G

G

E

D

V

T

V

I

P

P

S

G

V

H

R

Q

P

A

G

D

I

K

G

R

V

L

E

I

I

V

T

I

R

K

E

Q

P

P

V

I

G

G

V

V

V

T

G

A

I

A

I

I

T

T

P
|
P

W
|
W

N
|
N

F

F

P

P

I

A

A

A

I

M

P

I

A

T

W

R

K

K

V

A

A

G

P

P

A

A

L

L

C

A

Y

A

G

G

N

C

T

T

V

M

V

V

F

L

K
|
K

P

P

A
|
A

E
x
S

L

Q

V

T

P

P

G

F

C

S

S

A

W

L

A

A

I

L

V

A

D

E

I

L

L

A

H

I

R

R

A

A

G

G

L

V

P

P

K

A

G

G

V

V

L

F

N

N

L

V

V

V

M

T

G

G

K

S

G
x
A

S

G

V

A

V

V

G
|
G

Q

N

A

E

M

L

L

T

D

S

S

N

P

P

D

L

V

V

Q

R

A

K

I

L

T

S

F

F

T

T

G
|
G

S
|
S

T

T

A

E

T
x
I

G

G

K

R

R

Q

V

L

A

M

V

E

A

Q

S

C

V

A

E

K

H

D

N

I

R

K

K

K

Y

V

Q

S

L

L

E
|
E

M

L

G

G

K

N

N

A

P

P

F

F

V

I

V

V

L

F

D

D

A

A

D

D

L

L

S

D

V

K

A

A

V

V

E

E

A

G

A

A

V

L

N

A

S

S

A

K

F

F

F

R

S

N

T

A

G

G

Q

Q

R

T

C
|
C

T

V

A

C

S

A

S

N

R

R

I

L

I

Y

V

V

T

Q

E

D

G

G

I

V

H

Y

D

D

R

R

F

F

V

A

A

E

A

K

M

L

G

Q

E

Q

R

A

I

M

K

S

G

K

L

L

V

H

V

I

D

G

D

D

A

G

L

L

K

D

A

N

G

G

T

V

H

T

I

I

G

G

P

P

V

L

V

I

D

D

Q

E

S

K

Q

A

L

V

N

A

Q
x
K

D

V

T

E

D

E

Y

H

I

I

A

A

I

D

G

A

K

L

K

E

E

K

G

G

A

A

K

R

L

V

A

V

F

C

G

G

E

K

L

A

V

H

S

E

R

R

D

G

T

-

P

-

G

G

F

N

Y

F

L

F

Q

Q

P

P

A

T

L

I

F

L

T

V

E

D

A

V

T

P

N

A

D

N

M

A

R

K

I

V

S

S

R

K

E

E

E
|
E

I

T

F
|
F

G

G

P

P

V

L

A

A

A

P

V

L

I

F

R

R

V

F

R

K

D

D

Y

E

D

A

E

D

A

V

L

I

A

A

V

Q

A

A

N

N

D

D

T

T

P

E

F

F

G

G

L

L

S

A

G

Y

I

F

A

Y

T

A

T

R

S

D

L

L

K

S

H

R

A

V

T

F

H

R

F

V

K

G

R

E

N

A

A

L

E

E

A

Y

G

G

M

I

V

V

M

G

V

I

N

N

L

-

P

-

T

T

A

G

G

I

V

I

D

S

F

N

H

E

V

V

-

A

P

P

F

F

G

G

R

I

K

K

A

A

S

S

S

G

Y

L

G

G

P

-

R

R

E
|
E

Q

G

G

S

K

K

Y

Y

A

G

A

I

E

E

F

D

Y

Y

T

L

N

E

V

I

K

K

active site: N156 (= N148), K179 (= K171), E254 (= E246), C288 (= C280), E385 (= E379), E462 (= E458)
binding nadp nicotinamide-adenine-dinucleotide phosphate: P154 (= P146), W155 (= W147), K179 (= K171), A181 (= A173), S182 (≠ E174), A212 (≠ G204), G216 (= G208), G232 (= G224), S233 (= S225), I236 (≠ T228), C288 (= C280), K338 (≠ Q330), E385 (= E379), F387 (= F381)

4v37A Crystal structure of betaine aldehyde dehydrogenase from spinach showing a thiohemiacetal with 3-aminopropionaldehyde
35% identity, 98% coverage: 4:471/477 of query aligns to 6:478/495 of 4v37A

query
sites
4v37A

H

R

Q

Q

N

L

L

F

I

I

A

D

G

G

E

E

W

W

-

R

-

E

-

P

V

I

G

K

E

K

D

N

G

R

V

I

A

P

N

V

V

I

N

N

P

P

S

S

N

-

T

T

N

E

D

E

V

I

G

G

D

D

Y

I

A

P

R

A

A

A

S

T

A

A

E

E

D

D

A

V

K

E

A

V

A

A

I

V

A

V

A

A

K

R

A

R

A

A

F

F

-

R

P

N

T

N

W

W

S

S

R

A

S

T

G

S

I

G

L

A

E

H

R

R

H

A

A

T

I

Y

L

L

K

R

K

A

T

I

A

A

D

A

E

K

I

I

L

T

A

E

R

K

K

K

D

D

E

H

L

F

G

V

R

K

L

L

L

E

S

T

R

I

E

D

E

S

G

G

K

K

T

P

L

F

A

D

E

E

G

A

I

V

G

L

E

D

T

I

V

D

R

D

A

V

G

A

Q

S

I

C

F

F

E

E

F

Y

F

F

A

A

G

G

E

Q

T

A

L

E

R

A

L

L

A

D

G

G

-

K

E

Q

V

K

V

A

P

P

S

V

V

T

R

L

P

P

-

M

-

E

G

R

I

F

G

K

V

S

E

H

I

V

T

L

R

R

E

Q

P

P

V

L

G

G

V

V

G

G

I

L

I
|
I

T
x
S

P
|
P

W
|
W

N
|
N

F

Y

P

P

I

L

A

L

I
x
M

P

A

A

T

W

W

K

K

V

I

A

A

P

P

A

A

L

L

C

A

Y

A

G

G

N

C

T

T

V

A

V

V

F

L

K
|
K

P

P

A
x
S

E
|
E

L

L

V

A

P

S

G

V

C

T

S

C

W

L

A

E

I

F

V

G

D

E

I

V

L

C

H

N

R

E

A

V

G

G

L

L

P

P

K

P

G

G

V

V

L

L

N

N

L

I

V

L

M

T

G

G

K

L

G
|
G

S

P

V

D

V

A

G
|
G

Q
x
A

A

P

M

L

L

V

D

S

S

H

P

P

D

D

V

V

Q

D

A

K

I

I

T

A

F

F

T
|
T

G
|
G

S
|
S

T

S

A

A

T
|
T

G

G

K

S

R

K

V

V

A

M

V

A

A

S

S

A

V

A

E

Q

H

L

N

V

R

K

K

P

Y

V

Q

T

L

L

E
|
E

M
x
L

G

G

K

K

N

S

P

P

F

I

V

V

L

F

D

E

D

D

A

V

D

D

L

I

S

D

V

K

A

V

V

V

E

E

A

W

A

T

V

I

N

F

S

G

A

C

F

F

F

W

S

T

T

N

G

G

Q

Q

R

I

C
x
A

T

S

A

A

S

T

S

S

R

R

I

L

V

V

T

H

E

E

G

S

I

I

H

A

D

A

R

E

F

F

V

V

A

D

A

K

M

L

G

V

E

K

R

W

I

T

K

K

G

N

L

I

V

K

V

I

D

S

D

D

A

P

L

F

K

E

A

E

G

G

T

C

H

R

I

L

G

G

P

P

V

V

V

I

D

S

Q

K

S

G

Q

Q

L

Y

N

D

Q

K

D

I

T

M

D

K

Y

F

I

I

A

S

I

T

G

A

K

K

K

S

E

E

G

G

A

A

K

T

L

I

A

L

F

Y

G

G

E

S

L

R

V

P

S

E

R

H

D

L

T

K

P

K

G

G

F

Y

Y

Y

L

I

Q

E

P

P

A

T

L

I

F

V

T

T

E

D

A

I

T

S

N

T

D

S

M

M

R

Q

I

I

S

W

R

K

E

E

E
|
E

I

V

F
|
F

G

G

P

P

V

V

A

L

A

C

V

V

I

K

R

T

V

F

R

S

D

S

Y

E

D

D

E

E

A

A

L

I

A

A

V

L

A

A

N

N

D

D

T

T

P

E

F

Y

G

G

L

L

S

A

G

A

I

V

A

F

T

S

T

N

S

D

L

L

K

E

H

R

A

C

T

E

H

R

F

I

K

T

R

K

N

A

A

L

E

E

A

V

G

G

M

A

V

V

M

W

V

V

N

N

L

C

P

-

T

S

A

Q

G

P

V
x
C

D

F

F

V

H

Q

V

A

P

P

F
x
W

G

G

R

I

K

K

A

R

S

S

S

G

Y

F

G

G

P

-

R

R

E
|
E

Q

L

G

G

K

E

Y

W

A

G

A

I

E

Q

F

N

Y

Y

T

L

N

N

V

I

K

K

active site: N157 (= N148), K180 (= K171), E255 (= E246), A289 (≠ C280), E388 (= E379), E465 (= E458)
binding 3-aminopropan-1-ol: C448 (≠ V440), W454 (≠ F446)
binding nicotinamide-adenine-dinucleotide: I153 (= I144), S154 (≠ T145), P155 (= P146), W156 (= W147), N157 (= N148), M162 (≠ I153), K180 (= K171), S182 (≠ A173), E183 (= E174), G213 (= G204), G217 (= G208), A218 (≠ Q209), T232 (= T223), G233 (= G224), S234 (= S225), T237 (= T228), E255 (= E246), L256 (≠ M247), A289 (≠ C280), E388 (= E379), F390 (= F381)

4neaA 1.90 angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betb) from staphylococcus aureus in complex with NAD+ and bme-free cys289 (see paper)
36% identity, 97% coverage: 4:467/477 of query aligns to 18:485/505 of 4neaA

query
sites
4neaA

H

Q

Q

R

N

Q

L

Y

I

I

A

D

G

G

E

E

W

W

V

V

G

-

E

E

D

S

G

A

V

N

A

K

N

N

-

T

-

R

-

D

-

I

V

I

N

N

P

P

S

Y

N

N

T

-

N

Q

D

E

V

V

V

I

G

F

D

T

Y

V

A

S

R

E

A

G

S

T

A

K

E

E

D

D

A

A

K

E

A

R

A

A

I

I

A

L

A

A

K

R

A

R

A

A

F

F

P

E

T

S

-

G

-

E

W

W

S

S

R

Q

S

E

G

T

I

A

L

E

E

T

R

R

H

G

A

K

I

K

L

V

K

R

K

A

T

I

A

A

D

D

E

K

I

I

L

K

A

E

R

H

K

R

D

E

E

A

L

L

G

A

R

R

L

L

L

E

S

T

R

L

E

D

E

T

G

G

K

K

T

T

L

L

A

E

E

E

G

S

I

Y

G

A

E

D

T

M

V

D

R

D

A

I

G

H

Q

N

I

V

F

F

E

M

F

Y

F

F

A

A

G

G

E

L

T

A

L

D

R

K

L

D

A

G

G

G

E

E

V

M

V

I

P

D

S

S

V

P

R

I

P

P

G

D

I

T

G

E

V

S

E

K

I

I

T

V

R

K

E

E

P

P

V

V

G

G

V

V

G

T

I

Q

I

I

T

T

P
|
P

W

W

N
|
N

F

Y

P

P

I

L

A

L

I

Q

P

A

A

S

W

W

K

K

V

I

A

A

P

P

A

A

L

L

C

A

Y

T

G

G

N

C

T

S

V

L

V

V

F

M

K
|
K

P

P

A

S

E
|
E

L

I

V

T

P

P

G

L

C

T

S

T

W

I

A

R

I

V

V

F

D

E

I

L

L

M

H

E

R

E

A

V

G

G

L

F

P

P

K

K

G

G

V

T

L

I

N

N

L

L

V

I

M

L

G

G

K

A

G
|
G

S

S

V

E

V

V

G
|
G

Q

D

A

V

M

M

L

S

D

G

S

H

P

K

D

E

V

V

Q

D

A

L

I

V

T

S

F

F

T

T

G
|
G

S
x
G

T

I

A

E

T
|
T

G

G

K

K

R
x
H

V
x
I

A

M

V

K

A

N

S

A

V

A

E

N

H

N

N

V

R

T

K

N

Y

I

Q

A

L

L

E
|
E

M

L

G

G

K

K

N

N

P

P

F

N

V

I

L

F

D

D

A

A

D

D

L

F

S

E

V

L

A

A

V

V

E

D

A

Q

A

A

V

L

N

N

S

G

A

G

F

Y

F

F

S

H

T

A

G

G

Q

Q

R

V

C
|
C

T

S

A

A

S

G

S

S

R

R

I

I

I

L

V

V

T

Q

E

N

G

S

I

I

H

K

D

D

R

K

F

F

V

E

A

Q

A

A

M

L

G

I

E

D

R

R

I

V

K

K

G

K

L

I

V

K

V

L

D

G

D

N

A

G

L

F

K

D

A

A

G

D

T

T

H

E

I

M

G

G

P

P

V

V

V

I

D

S

Q

T

S

E

Q

H

L

R

N

N

Q

K

D

I

T

E

D

S

Y

Y

I

M

A

D

I

V

G

A

K

K

K

A

E

E

G

G

A

A

K

T

L

I

A

A

F

V

G

G

E

K

L

R

V

P

S

D

R

R

D

D

-

D

-

L

T

K

P

D

G

G

F

L

Y

F

L

F

Q

E

P

P

A

T

L

V

F

I

T

T

E

N

A

C

T

D

N

T

D

S

M

M

R

R

I

I

S

V

R

Q

E

E

E
|
E

I

V

F
|
F

G

G

P

P

V

V

A

V

A

T

V

V

I

E

R

G

V

F

R

E

D

T

Y

E

D

Q

E

E

A

A

L

I

A

Q

V

L

A

A

N

N

D

D

T

S

P

I

F

Y

G

G

L

L

S

A

S

G

G

A

I

V

A

F

T

S

T

K

S

D

L

I

K

G

H

K

A

A

T

Q

H

R

F

V

K

A

R

N

N

K

A

L

E

K

A

L

G

G

M

T

V

V

M

W

V

I

N

N

L

-

P

-

T

-

A

-

G

-

V

-

D

D

F

F

H

H

-

P

-

Y

-

F

-

A

-

Q

V

A

P

P

F

W

G

G

R

Y

K

K

A

Q

S

S

S

G

Y

I

G

G

P

-

R

R

E
|
E

Q

L

G

G

K

K

Y

E

A

G

A

L

E

E

F

E

Y

Y

active site: N166 (= N148), K189 (= K171), E264 (= E246), C298 (= C280), E399 (= E379), E476 (= E458)
binding nicotinamide-adenine-dinucleotide: P164 (= P146), K189 (= K171), E192 (= E174), G222 (= G204), G226 (= G208), G242 (= G224), G243 (≠ S225), T246 (= T228), H249 (≠ R231), I250 (≠ V232), C298 (= C280), E399 (= E379), F401 (= F381)

8of1A Structure of aldh5f1 from moss physcomitrium patens in complex with NAD+ in the contracted conformation
38% identity, 98% coverage: 5:471/477 of query aligns to 29:493/505 of 8of1A

query
sites
8of1A

Q

Q

N

G

L

L

I

I

A

G

G

D

E

K

W

W

V

V

-

D

G

A

E

E

D

N

G

G

-

H

V

T

A

L

N

P

V

V

N

N

P

N

S

P

N

A

T

T

N

G

D

E

V

I

V

L

G

T

D

S

Y

V

A

P

R

F

A

M

S

G

A

K

E

R

D

E

A

A

K

E

A

K

A

A

I

I

A

A

K

S

A

Q

A

A

F

F

P

T

T

S

W

W

S

S

R

K

S

R

G

T

I

A

L

N

E

D

R

R

H

S

A

K

I

I

L

L

K

R

K

Q

T

W

A

F

D

N

E

L

I

L

L

I

A

K

R

N

K

K

D

D

E

D

L

L

G

G

R

K

L

L

L

I

S

V

R

L

E

E

E

Q

G

G

K

K

T

P

L

L

A

A

E

E

G

A

I

V

G

G

E

E

T

I

V

V

R

Y

A

G

G

A

Q

A

I

F

F

V

E

E

F

Y

A

A

G

E

E

E

T

A

L

K

R

R

L

V

A

Y

G

G

E

D

V

I

P

P

S

S

V

P

R

F

P

P

G

E

I

K

G

R

V

M

E

L

I

V

T

M

R

K

E

Q

P

P

V

V

G

G

V

V

G

A

I

A

I
|
I

T
x
A

P
|
P

W
|
W

N

N

F

F

P

P

I

L

A

A

I

M

P

I

A

T

W

R

K

K

V

V

A

A

P

P

A

A

L

L

C

A

Y

A

G

G

N

C

T

T

V

V

F

I

K
|
K

P

P

A

S

E

E

L

L

V

T

P

P

G

L

C

T

S

A

W

L

A

A

I

A

V

A

D

E

I

L

L

A

H

L

R

Q

A

A

G

G

L

I

P

P

K

P

G

G

V

V

L

V

N

N

L

V

V

V

M

M

G

G

K

D

G
x
A

S

K

V

G

V

I

G

G

Q

D

A

A

M

M

L

L

D

D

S

S

P

T

D

E

V

V

Q

R

A

K

I

I

T

T

F
|
F

T

T

G
|
G

S
|
S

T

T

A

G

T
x
V

G

G

K

K

R
x
M

V

L

A

L

V

A

A

G

S

A

V

G

E

K

H

T

N

V

R

K

K

K

Y

V

Q

S

L

L

E

E

M
x
L

G

G

K

N

N

A

P

P

F

C

V

I

V

V

L

F

D

D

A

A

D

N

L

L

S

D

V

V

A

A

V

V

E

K

A

G

A

V

V

L

N

A

S

G

A

K

F

Y

F

R

S

N

T

S

G

G

Q

Q

R

T

C
|
C

T

V

A

C

S

I

S

N

R

K

I

I

I

F

V

V

T

Q

E

D

G

G

I

I

H

Y

D

D

R

K

F

F

V

A

A

E

A

A

M

F

G

A

E

K

R

A

I

V

K

S

G

G

L

L

V

R

V

A

D

G

D

N

A

G

L

L

K

E

A

P

G

G

T

I

H

T

I

Q

G

G

P

P

V

L

V

I

D

N

Q

E

S

T

Q

A

L

L

N

E

Q
x
K

D

V

T

E

D

R

Y

H

I

V

A

Q

I

D

G

A

K

V

K

S

E

K

G

G

A

A

K

K

L

V

A

L

F

V

G

G

E

K

L

-

V

-

S

-

R

R

D

H

T

S

P

L

G

G

-

R

-

T

F

F

Y

Y

L

-

Q

E

P

P

A

T

L

I

F

L

T

G

E

N

A

A

T

S

N

D

D

E

M

M

R

L

I

I

S

F

R

R

E

E

E
|
E

I

V

F
|
F

G

G

P

P

V

V

A

A

A

P

V

L

I

V

R

R

V

F

R

N

D

T

Y

D

D

E

E

E

A

A

L

I

A

K

V

L

A

A

N

N

D

N

T

S

P

E

F

F

G

G

L

L

S

A

G

Y

I

A

A

F

T

T

T

E

S

N

L

I

K

T

H

R

A

G

T

W

H

R

F

V

K

A

R

E

N

S

A

L

E

E

A

F

G

G

M

M

V

V

M

G

V

L

N

N

L

E

P

G

T

L

A

I

G

S

V

T

D

E

F

V

H

-

V

A

P

P

F

F

G

G

R

M

K

K

A

Q

S

S

S

G

Y

L

G

G

P

-

R

R

E

E

Q

G

G

S

K

K

Y

Y

A

G

A

L

E

D

F

E

Y

Y

T

L

N

E

V

M

K

K

binding nicotinamide-adenine-dinucleotide: I170 (= I144), A171 (≠ T145), P172 (= P146), W173 (= W147), K197 (= K171), A230 (≠ G204), F248 (= F222), G250 (= G224), S251 (= S225), V254 (≠ T228), M257 (≠ R231), L273 (≠ M247), C306 (= C280), K356 (≠ Q330), E403 (= E379), F405 (= F381)

7qk9A Crystal structure of the aldh1a3-atp complex (see paper)
38% identity, 95% coverage: 19:472/477 of query aligns to 31:483/489 of 7qk9A

query
sites
7qk9A

A

A

N

T

V

C

N

N

P

P

S

S

N

-

T

T

N

R

D

E

V

Q

V

I

G

C

D

E

Y

V

A

E

R

E

A

G

S

D

A

K

E

P

D

D

A

V

K

D

A

K

A

A

I

V

A

E

A

A

K

Q

A

V

A

A

F

F

-

Q

-

R

-

G

P

S

T

P

W

W

S

R

R

R

S

L

G

D

I

A

L

L

E

S

R

R

H

G

A

R

I

L

L

L

K

H

K

Q

T

L

A

A

D

D

E

L

I

V

L

E

A

R

R

D

K

R

D

A

E

T

L

L

G

A

R

A

L

L

L

E

S

T

R

M

E

D

E

T

G

G

K

K

T

P

L

F

A

L

-

H

-

A

-

F

-

I

-

D

-

L

E

E

G

G

I

C

G

I

E

R

T

T

V

L

R

R

A

-

G

-

Q

-

I

-

F

-

E

-

F

Y

F

F

A

A

G

G

E

W

T

A

L

D

R

K

L

I

A

Q

G

G

E

K

V

T

V

I

P

P

S

T

V

-

R

D

P

D

G

N

I

V

G

V

V

C

E

F

I

T

T

R

R

H

E

E

P

P

V

I

G

G

V

V

V

C

G

G

I

A

I
|
I

T
|
T

P
|
P

W
|
W

N

N

F

F

P

P

I

L

A

L

I

M

P

L

A

V

W

W

K

K

V

L

A

A

P

P

A

A

L

L

C

C

Y

C

G

G

N

N

T

T

V

M

V

V

F

L

K
|
K

P

P

A

A

E
|
E

L

Q

V

T

P

P

G

L

C

T

S

A

W

L

A

Y

I

L

V

G

D

S

I

L

L

I

H

K

R

E

A

A

G

G

L

F

P

P

K

P

G

G

V

V

L

V

N

N

L

I

V

V

M

P

G

G

K

F

G
|
G

S

P

V

T

V

V

G
|
G

Q

A

A

A

M

I

L

S

D

S

S

H

P

P

D

Q

V

I

Q

N

A

K

I

I

T

A

F
|
F

T

T

G

G

S
|
S

T

T

A

E

T
x
V

G

G

K

K

R

L

V

V

A

K

V

E

A

A

S

A

V

S

E

R

H

S

N

N

-

L

R

K

K

R

Y

V

Q

T

L

L

E

E

M

L

G

G

K

K

N

N

P

P

F

C

V

I

V

V

L

C

D

A

D

D

A

A

D

D

L

L

S

D

V

L

A

A

V

V

E

E

A

C

A

A

V

H

N

Q

S

G

A

V

F

F

S

N

T

Q

G

G

Q

Q

R

C

C

C

T

T

A

A

S

A

S

S

R

R

I

V

I

F

V

V

T

E

E

E

G

Q

I

V

H

Y

D

S

R

E

F

F

V

V

A

R

M

S

G

V

E

E

R

Y

I

A

K

K

G

K

L

R

V

P

V

V

D

G

D

D

A

P

L

F

K

D

A

V

G

K

T

T

H

E

I

Q

G

G

P

P

V

Q

V

I

D

D

Q

Q

S

K

Q

Q

L

F

N

D

Q

K

D

I

T

L

D

E

Y

L

I

I

A

E

I

S

G

G

K

K

E

E

G

G

A

A

K

K

L

L

A

E

F

C

G

G

E

S

L

-

V

-

S

A

R

M

D

E

T

D

P

K

G

G

F

L

Y

F

L

I

Q

K

P

P

A

T

L

V

F

F

T

S

E

E

A

V

T

T

N

D

D

N

M

M

R

R

I

I

S

A

R

K

E

E

I

I

F

F

G

G

P

P

V

V

A

Q

A

P

V

I

I

L

R

K

V

F

R

K

D

S

Y

I

D

E

E

E

A

V

L

I

A

K

V

R

A

A

N

N

D

S

T

T

P

D

F

Y

G

G

L

L

S

T

S

A

G

A

I

V

A

F

T

T

T

K

S

N

L

L

K

D

H

K

A

A

T

L

H

K

F

L

K

A

R

S

N

A

A

L

E

E

A

S

G

G

M

T

V

V

M

W

V

I

N

N

L

C

P

Y

T

N

A

A

G

-

V

L

D

Y

F

A

H

Q

V

A

P

P

F

F

G

G

R

F

K

K

A

M

S

S

S

G

Y

N

G

G

P

-

R

R

E

E

Q

L

G

G

K

E

Y

Y

A

A

A

L

E

A

F

E

Y

Y

T

T

N

E

V

V

K

K

T

T

binding adenosine-5'-triphosphate: I158 (= I144), T159 (= T145), P160 (= P146), W161 (= W147), K185 (= K171), E188 (= E174), G218 (= G204), G222 (= G208), F236 (= F222), S239 (= S225), V242 (≠ T228)

7a6qB Crystal structure of human aldehyde dehydrogenase 1a3 in complex with selective nr6 inhibitor compound (see paper)
38% identity, 95% coverage: 19:472/477 of query aligns to 32:484/489 of 7a6qB

query
sites
7a6qB

A
|
A

N
x
T

V
x
C

N

N

P
|
P

S

S

N

-

T

T

N

R

D

E

V

Q

V

I

G

C

D

E

Y

V

A

E

R

E

A

G

S

D

A

K

E

P

D

D

A

V

K

D

A

K

A

A

I

V

A

E

A

A

K

Q

A

V

A

A

F

F

-

Q

-

R

-

G

P

S

T

P

W

W

S

R

R

R

S

L

G

D

I

A

L

L

E

S

R

R

H

G

A

R

I

L

L

L

K

H

K

Q

T

L

A

A

D

D

E

L

I

V

L

E

A

R

R

D

K

R

D

A

E

T

L

L

G

A

R

A

L

L

L

E

S

T

R

M

E
x
D

E

T

G

G

K

K

T

P

L

F

A

L

-

H

-

A

-

F

-

I

-

D

-

L

E

E

G
|
G

I

C

G

I

E

R

T

T

V

L

R

R

A

-

G

-

Q

-

I

-

F

-

E

-

F

Y

F

F

A

A

G

G

E

W

T

A

L

D

R

K

L

I

A

Q

G

G

E

K

V

T

V

I

P

P

S

T

V

-

R
x
D

P

D

G
x
N

I

V

G

V

V

C

E

F

I

T

T

R

R

H

E

E

P

P

V

I

G

G

V

V

V

C

G

G

I

A

I
|
I

T

T

P

P

W
|
W

N
|
N

F

F

P

P

I

L

A

L

I

M

P

L

A

V

W

W

K

K

V

L

A

A

P

P

A

A

L

L

C

C

Y

C

G

G

N

N

T

T

V

M

V

V

F

L

K
|
K

P

P

A

A

E
|
E

L
x
Q

V

T

P

P

G

L

C

T

S

A

W

L

A

Y

I

L

V

G

D

S

I

L

L

I

H

K

R

E

A

A

G

G

L

F

P

P

K

P

G

G

V

V

L

V

N

N

L

I

V

V

M

P

G

G

K
x
F

G
|
G

S

P

V

T

V

V

G
|
G

Q

A

A

A

M

I

L

S

D

S

S

H

P

P

D

Q

V

I

Q

N

A

K

I

I

T

A

F

F

T

T

G

G

S
|
S

T

T

A

E

T
x
V

G

G

K

K

R

L

V

V

A

K

V

E

A

A

S

A

V

S

E

R

H

S

N

N

-

L

R

K

K

R

Y

V

Q

T

L

L

E
|
E

M

L

G

G

K

K

N

N

P

P

F

C

V

I

V

V

L

C

D

A

D

D

A

A

D

D

L

L

S

D

V

L

A

A

V

V

E

E

A

C

A

A

V

H

N

Q

S

G

A

V

F

F

S

N

T

Q

G

G

Q

Q

R

C

C
|
C

T

T

A

A

S

A

S

S

R

R

I

V

I

F

V

V

T

E

E

E

G

Q

I

V

H

Y

D

S

R

E

F

F

V

V

A

R

M

S

G

V

E

E

R

Y

I

A

K

K

G

K

L

R

V

P

V

V

D

G

D

D

A

P

L

F

K

D

A

V

G

K

T

T

H

E

I

Q

G

G

P

P

V

Q

V
x
I

D
|
D

Q

Q

S
x
K

Q

Q

L

F

N

D

Q

K

D

I

T

L

D

E

Y

L

I

I

A

E

I

S

G

G

K

K

E

E

G

G

A

A

K

K

L

L

A

E

F

C

G

G

E

S

L

-

V

-

S

A

R

M

D

E

T

D

P

K

G

G

F

L

Y

F

L

I

Q

K

P

P

A

T

L

V

F

F

T

S

E

E

A

V

T

T

N

D

D

N

M

M

R

R

I

I

S

A

R

K

E

E

I

I

F

F

G

G

P

P

V

V

A

Q

A

P

V

I

I

L

R

K

V

F

R

K

D

S

Y

I

D

E

E

E

A

V

L

I

A

K

V

R

A

A

N

N

D

S

T

T

P

D

F

Y

G

G

L

L

S

T

S

A

G

A

I

V

A

F

T

T

T

K

S

N

L

L

K

D

H

K

A

A

T

L

H

K

F

L

K

A

R

S

N

A

A

L

E

E

A

S

G

G

M

T

V

V

M

W

V

I

N

N

L

C

P

Y

T
x
N

A

A

G

-

V
x
L

D

Y

F
x
A

H

Q

V

A

P

P

F

F

G

G

R

F

K

K

A

M

S

S

S

G

Y

N

G

G

P

-

R

R

E
|
E

Q

L

G

G

K

E

Y

Y

A

A

A

L

E

A

F

E

Y

Y

T

T

N

E

V

V

K

K

T

T

active site: N163 (= N148), E262 (= E246), C296 (= C280), E470 (= E458)
binding nicotinamide-adenine-dinucleotide: I159 (= I144), W162 (= W147), K186 (= K171), E189 (= E174), G219 (= G204), G223 (= G208), S240 (= S225), V243 (≠ T228), K342 (≠ S326)
binding (3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium: A32 (= A19), T33 (≠ N20), C34 (≠ V21), P36 (= P23), D103 (≠ E88), E189 (= E174), Q190 (≠ L175), F218 (≠ K203), I339 (≠ V323), D340 (= D324)
binding 3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile: G118 (= G96), D141 (≠ R126), N143 (≠ G128), N451 (≠ T437), L453 (≠ V440), A455 (≠ F442)

7a6qA Crystal structure of human aldehyde dehydrogenase 1a3 in complex with selective nr6 inhibitor compound (see paper)
38% identity, 95% coverage: 19:472/477 of query aligns to 32:484/489 of 7a6qA

query
sites
7a6qA

A

A

N

T

V

C

N

N

P

P

S

S

N

-

T

T

N

R

D

E

V

Q

V

I

G

C

D

E

Y

V

A

E

R

E

A

G

S

D

A

K

E

P

D

D

A

V

K

D

A

K

A

A

I

V

A

E

A

A

K

Q

A

V

A

A

F

F

-

Q

-

R

-

G

P

S

T

P

W

W

S

R

R

R

S

L

G

D

I

A

L

L

E

S

R

R

H

G

A

R

I

L

L

L

K

H

K

Q

T

L

A

A

D

D

E

L

I

V

L

E

A

R

R

D

K

R

D

A

E

T

L

L

G

A

R

A

L

L

L

E

S

T

R

M

E

D

E

T

G

G

K

K

T

P

L

F

A

L

-

H

-

A

-

F

-

I

-

D

-

L

E

E

G
|
G

I

C

G

I

E

R

T

T

V

L

R

R

A

-

G

-

Q

-

I

-

F

-

E

-

F

Y

F

F

A

A

G

G

E

W

T

A

L

D

R

K

L

I

A

Q

G

G

E

K

V

T

V

I

P

P

S

T

V

-

R
x
D

P

D

G
x
N

I

V

G

V

V

C

E

F

I

T

T

R

R

H

E

E

P

P

V

I

G

G

V

V

V

C

G

G

I

A

I
|
I

T
|
T

P

P

W
|
W

N
|
N

F

F

P

P

I

L

A

L

I

M

P

L

A

V

W

W

K

K

V

L

A

A

P

P

A

A

L

L

C

C

Y

C

G

G

N

N

T

T

V

M

V

V

F

L

K
|
K

P

P

A
|
A

E
|
E

L

Q

V

T

P

P

G

L

C

T

S

A

W

L

A

Y

I

L

V

G

D

S

I

L

L

I

H

K

R

E

A

A

G

G

L

F

P

P

K

P

G

G

V

V

L

V

N

N

L

I

V

V

M

P

G

G

K

F

G
|
G

S

P

V

T

V

V

G
|
G

Q

A

A

A

M

I

L

S

D

S

S

H

P

P

D

Q

V

I

Q

N

A

K

I

I

T

A

F

F

T

T

G

G

S
|
S

T

T

A

E

T
x
V

G

G

K

K

R

L

V

V

A

K

V

E

A

A

S

A

V

S

E

R

H

S

N

N

-

L

R

K

K

R

Y

V

Q

T

L

L

E
|
E

M

L

G

G

K

K

N

N

P

P

F

C

V

I

V

V

L

C

D

A

D

D

A

A

D

D

L

L

S

D

V

L

A

A

V

V

E

E

A

C

A

A

V

H

N

Q

S

G

A

V

F

F

S

N

T

Q

G

G

Q

Q

R

C

C
|
C

T

T

A

A

S

A

S

S

R

R

I

V

I

F

V

V

T

E

E

E

G

Q

I

V

H

Y

D

S

R

E

F

F

V

V

A

R

M

S

G

V

E

E

R

Y

I

A

K

K

G

K

L

R

V

P

V

V

D

G

D

D

A

P

L

F

K

D

A

V

G

K

T

T

H

E

I

Q

G

G

P

P

V

Q

V

I

D

D

Q

Q

S
x
K

Q

Q

L

F

N

D

Q
x
K

D

I

T

L

D

E

Y

L

I

I

A

E

I

S

G

G

K

K

E

E

G

G

A

A

K

K

L

L

A

E

F

C

G

G

E

S

L

-

V

-

S

A

R

M

D

E

T

D

P

K

G

G

F

L

Y

F

L

I

Q

K

P

P

A

T

L

V

F

F

T

S

E

E

A

V

T

T

N

D

D

N

M

M

R

R

I

I

S

A

R

K

E

E

I

I

F

F

G

G

P

P

V

V

A

Q

A

P

V

I

I

L

R

K

V

F

R

K

D

S

Y

I

D

E

E

E

A

V

L

I

A

K

V

R

A

A

N

N

D

S

T

T

P

D

F

Y

G

G

L

L

S

T

S

A

G

A

I

V

A

F

T

T

T

K

S

N

L

L

K

D

H

K

A

A

T

L

H

K

F

L

K

A

R

S

N

A

A

L

E

E

A

S

G

G

M

T

V

V

M

W

V

I

N

N

L

C

P

Y

T
x
N

A

A

G

-

V
x
L

D
x
Y

F

A

H

Q

V

A

P

P

F

F

G

G

R

F

K

K

A

M

S

S

S

G

Y

N

G

G

P

-

R

R

E
|
E

Q

L

G

G

K

E

Y

Y

A

A

A

L

E

A

F

E

Y

Y

T

T

N

E

V

V

K

K

T

T

active site: N163 (= N148), E262 (= E246), C296 (= C280), E470 (= E458)
binding nicotinamide-adenine-dinucleotide: I159 (= I144), T160 (= T145), W162 (= W147), K186 (= K171), A188 (= A173), E189 (= E174), G219 (= G204), G223 (= G208), S240 (= S225), V243 (≠ T228), K342 (≠ S326), K346 (≠ Q330)
binding 3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile: G118 (= G96), D141 (≠ R126), N143 (≠ G128), N451 (≠ T437), L453 (≠ V440), Y454 (≠ D441)

5fhzA Human aldehyde dehydrogenase 1a3 complexed with NAD(+) and retinoic acid (see paper)
38% identity, 95% coverage: 19:472/477 of query aligns to 32:484/489 of 5fhzA

query
sites
5fhzA

A

A

N

T

V

C

N

N

P

P

S

S

N

-

T

T

N

R

D

E

V

Q

V

I

G

C

D

E

Y

V

A

E

R

E

A

G

S

D

A

K

E

P

D

D

A

V

K

D

A

K

A

A

I

V

A

E

A

A

K

Q

A

V

A

A

F

F

-

Q

-

R

-

G

P

S

T

P

W

W

S

R

R

R

S

L

G

D

I

A

L

L

E

S

R

R

H

G

A

R

I

L

L

L

K

H

K

Q

T

L

A

A

D

D

E

L

I

V

L

E

A

R

R

D

K

R

D

A

E

T

L

L

G

A

R

A

L

L

L

E

S

T

R

M

E

D

E

T

G

G

K

K

T

P

L

F

A

L

-

H

-

A

-

F

-

I

-

D

-

L

E

E

G
|
G

I

C

G

I

E
x
R

T

T

V

L

R

R

A

-

G

-

Q

-

I

-

F

-

E

-

F

Y

F

F

A

A

G

G

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W

T

A

L

D

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L

I

A

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G

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T

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P

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I

G

G

V

V

V

C

G

G

I

A

I
|
I

T
|
T

P

P

W
|
W

N
|
N

F
|
F

P

P

I

L

A

L

I
x
M

P

L

A

V

W
|
W

K

K

V

L

A

A

P

P

A

A

L

L

C

C

Y

C

G

G

N

N

T

T

V

M

V

V

F

L

K
|
K

P

P

A

A

E
|
E

L

Q

V

T

P

P

G

L

C

T

S

A

W

L

A

Y

I

L

V

G

D

S

I

L

L

I

H

K

R

E

A

A

G

G

L

F

P

P

K

P

G

G

V

V

L

V

N

N

L

I

V

V

M

P

G

G

K

F

G
|
G

S

P

V

T

V

V

G
|
G

Q

A

A

A

M

I

L

S

D

S

S

H

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P

D

Q

V

I

Q

N

A

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I

I

T

A

F
|
F

T

T

G
|
G

S
|
S

T
|
T

A

E

T
x
V

G

G

K

K

R

L

V

V

A

K

V

E

A

A

S

A

V

S

E

R

H

S

N

N

-

L

R

K

K

R

Y

V

Q

T

L

L

E
|
E

M

L

G
|
G

G

G

K

K

N

N

P

P

F

C

V

I

V

V

L

C

D

A

D

D

A

A

D

D

L

L

S

D

V

L

A

A

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V

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E

A

C

A

A

V

H

N

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S

G

A

V

F

F

S

N

T

Q

G

G

Q

Q

R
x
C

C
|
C

T

T

A

A

S

A

S

S

R

R

I

V

I

F

V

V

T

E

E

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G

Q

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F

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K

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K

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V

D

G

D

D

A

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D

A

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K

T

T

H

E

I

Q

G

G

P

P

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V

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D

D

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Q

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|
Q

L

F

N

D

Q

K

D

I

T

L

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Y

L

I

I

A

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I

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G

G

K

K

E

E

G

G

A

A

K

K

L

L

A

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F

C

G

G

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S

L

-

V

-

S

A

R

M

D

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T

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K

G

G

F

L

Y

F

L

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K

P

P

A

T

L

V

F

F

T

S

E

E

A

V

T

T

N

D

D

N

M

M

R

R

I

I

S

A

R

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

A

Q

A

P

V

I

I

L

R

K

V

F

R

K

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S

Y

I

D

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E

E

A

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L

I

A

K

V

R

A

A

N

N

D

S

T

T

P

D

F

Y

G

G

L

L

S

T

S

A

G

A

I

V

A

F

T

T

T

K

S

N

L

L

K

D

H

K

A

A

T

L

H

K

F

L

K

A

R

S

N

A

A

L

E

E

A

S

G

G

M

T

V

V

M

W

V

I

N

N

L

C

P

Y

T

N

A

A

G

-

V
x
L

D

Y

F

A

H

Q

V

A

P

P

F

F

G

G

R

F

K

K

A

M

S

S

S

G

Y

N

G

G

P

-

R

R

E
|
E

Q

L

G

G

K

E

Y

Y

A

A

A

L

E

A

F

E

Y

Y

T

T

N

E

V

V

K

K

T

T

active site: N163 (= N148), K186 (= K171), E262 (= E246), C296 (= C280), E393 (= E379), E470 (= E458)
binding nicotinamide-adenine-dinucleotide: I159 (= I144), T160 (= T145), W162 (= W147), K186 (= K171), E189 (= E174), G219 (= G204), G223 (= G208), F237 (= F222), G239 (= G224), S240 (= S225), T241 (= T226), V243 (≠ T228), G264 (= G248), Q343 (= Q327), E393 (= E379)
binding retinoic acid: G118 (= G96), R121 (≠ E99), F164 (= F149), M168 (≠ I153), W171 (= W156), C295 (≠ R279), C296 (= C280), L453 (≠ V440)

P47895 Retinaldehyde dehydrogenase 3; RALDH-3; RalDH3; Aldehyde dehydrogenase 6; Aldehyde dehydrogenase family 1 member A3; ALDH1A3; EC 1.2.1.36 from Homo sapiens (Human) (see 2 papers)
38% identity, 95% coverage: 19:472/477 of query aligns to 50:502/512 of P47895

query
sites
P47895

A

A

N

T

V

C

N

N

P

P

S

S

N

-

T

T

N

R

D

E

V

Q

V

I

G

C

D

E

Y

V

A

E

R

E

A

G

S

D

A

K

E

P

D

D

A

V

K

D

A

K

A

A

I

V

A

E

A

A

K

Q

A

V

A

A

F

F

-

Q

-

R

-

G

P

S

T

P

W

W

S
x
R

R

R

S

L

G

D

I

A

L

L

E

S

R

R

H

G

A

R

I

L

L

L

K

H

K

Q

T

L

A

A

D

D

E

L

I

V

L

E

A

R

R

D

K

R

D

A

E

T

L

L

G

A

R

A

L

L

L

E

S

T

R

M

E

D

E

T

G

G

K

K

T

P

L

F

A

L

-

H

-

A

-

F

-

I

-

D

-

L

E

E

G

G

I

C

G

I

E

R

T

T

V

L

R

R

A

-

G

-

Q

-

I

-

F

-

E

-

F

Y

F

F

A

A

G

G

E

W

T

A

L

D

R

K

L

I

A

Q

G

G

E

K

V

T

V

I

P

P

S

T

V

-

R

D

P

D

G

N

I

V

G

V

V

C

E

F

I

T

T

R

R

H

E

E

P

P

V

I

G

G

V

V

V

C

G

G

I

A

I

I

T

T

P

P

W

W

N

N

F

F

P

P

I

L

A

L

I

M

P

L

A

V

W

W

K

K

V

L

A

A

P

P

A

A

L

L

C

C

Y

C

G

G

N

N

T

T

V

M

V

V

F

L

K
|
K

P

P

A

A

E
|
E

L

Q

V

T

P

P

G

L

C

T

S

A

W

L

A

Y

I

L

V

G

D

S

I

L

L

I

H

K

R

E

A

A

G

G

L

F

P

P

K

P

G

G

V

V

L

V

N

N

L

I

V

V

M

P

G

G

K

F

G

G

S

P

V

T

V

V

G

G

Q

A

A

A

M

I

L

S

D

S

S

H

P

P

D

Q

V

I

Q

N

A

K

I

I

T

A

F

F

T

T

G
|
G

S
|
S

T
|
T

A
x
E

T
x
V

G
|
G

K

K

R

L

V

V

A

K

V

E

A

A

S

A

V

S

E

R

H

S

N

N

-

L

R

K

K

R

Y

V

Q

T

L

L

E

E

M

L

G

G

K

K

N

N

P

P

F

C

V

I

V

V

L

C

D

A

D

D

A

A

D

D

L

L

S

D

V

L

A

A

V

V

E

E

A

C

A

A

V

H

N

Q

S

G

A

V

F

F

S

N

T

Q

G

G

Q

Q

R

C

C

C

T

T

A

A

S

A

S

S

R

R

I

V

I

F

V

V

T

E

E

E

G

Q

I

V

H

Y

D

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F

F

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V

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M

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Y

I

A

K

K

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K

L

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V

V

D

G

D

D

A

P

L

F

K

D

A

V

G

K

T

T

H

E

I

Q

G

G

P

P

V

Q

V

I

D

D

Q

Q

S

K

Q
|
Q

L

F

N

D

Q

K

D

I

T

L

D

E

Y

L

I

I

A

E

I

S

G

G

K

K

E

E

G

G

A

A

K

K

L

L

A

E

F

C

G

G

E

S

L

-

V

-

S

A

R

M

D

E

T

D

P

K

G

G

F

L

Y

F

L

I

Q

K

P

P

A

T

L

V

F

F

T

S

E

E

A

V

T

T

N

D

D

N

M

M

R

R

I

I

S

A

R

K

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

A

Q

A

P

V

I

I

L

R

K

V

F

R

K

D

S

Y

I

D

E

E

E

A

V

L

I

A

K

V

R

A

A

N

N

D

S

T

T

P

D

F

Y

G

G

L

L

S

T

S

A

G

A

I

V

A

F

T

T

T

K

S

N

L

L

K

D

H

K

A

A

T

L

H

K

F

L

K

A

R

S

N

A

A

L

E

E

A

S

G

G

M

T

V

V

M

W

V

I

N

N

L

C

P

Y

T

N

A

A

G

-

V

L

D

Y

F

A

H

Q

V

A

P

P

F

F

G

G

R

F

K

K

A

M

S

S

S

G

Y

N

G

G

P

-

R

R

E

E

Q

L

G

G

K

E

Y

Y

A
|
A

A

L

E

A

F

E

Y

Y

T

T

N

E

V

V

K

K

T

T

R89 (≠ S56) to C: in MCOP8; does not affect ALDH1A3 expression; results in strongly reduced protein levels; dbSNP:rs397514652
K204 (= K171) binding NAD(+)
E207 (= E174) binding NAD(+)
GSTEVG 257:262 (≠ GSTATG 224:229) binding NAD(+)
Q361 (= Q327) binding NAD(+)
E411 (= E379) binding NAD(+)
A493 (= A463) to P: in MCOP8; does not affect ALDH1A3 expression; results in strongly reduced protein levels; dbSNP:rs397514653

Sites not aligning to the query:

1 modified: Initiator methionine, Removed
2 modified: N-acetylalanine

6tgwA Crystal structure of human aldehyde dehydrogenase 1a3 in complex with a selective inhibitor (see paper)
38% identity, 95% coverage: 19:472/477 of query aligns to 24:473/478 of 6tgwA

query
sites
6tgwA

A

A

N

T

V

C

N

N

P

P

S

S

N

-

T

T

N

R

D

E

V

Q

V

I

G

C

D

E

Y

V

A

E

R

E

A

G

S

D

A

K

E

P

D

D

A

V

K

D

A

K

A

A

I

V

A

E

A

A

K

Q

A

V

A

A

F

F

-

Q

-

R

-

G

P

S

T

P

W

W

S

R

R

R

S

L

G

D

I

A

L

L

E

S

R

R

H

G

A

R

I

L

L

L

K

H

K

Q

T

L

A

A

D

D

E

L

I

V

L

E

A

R

R

D

K

R

D

A

E

T

L

L

G

A

R

A

L

L

L

E

S

T

R

M

E

D

E

T

G

G

K

K

T

P

L

F

A

L

-

H

-

A

-

F

-
x
I

-

D

-

L

E

E

G
|
G

I

C

G

I

E

R

T

T

V

L

R

R

A

-

G

-

Q

-

I

-

F

-

E

-

F

Y

F

F

A

A

G

G

E

W

T

A

L

D

R

K

L

I

A

Q

G

G

E

K

V

T

V

I

P

P

S

T

V

-

R

D

P

D

G

N

I

V

G

V

V

C

E

F

I

T

T

R

R

H

E

E

P

P

V

I

G

G

V

V

V

C

G

G

I

A

I
|
I

T
|
T

P
|
P

W
|
W

N
|
N

F
|
F

P

P

I

L

A

L

I

M

P

L

A

V

W

W

K

K

V

L

A

A

P

P

A

A

L

L

C

C

Y

C

G

G

N

N

T

T

V

M

V

V

F

L

K
|
K

P

P

A

A

E

E

L

Q

V

T

P

P

G

L

C

T

S

A

W

L

A

Y

I

L

V

G

D

S

I

L

L

I

H

K

R

E

A

A

G

G

L

F

P

P

K

P

G

G

V

V

L

V

N

N

L

I

V

V

M

P

G

G

K

F

G
|
G

S

P

V

T

V

V

G
|
G

Q

A

A

A

M

I

L

S

D

S

S

H

P

P

D

Q

V

I

Q

N

A

K

I

I

T

A

F
|
F

T

T

G
|
G

S
|
S

T

T

A

E

T
x
V

G

G

K

K

R

L

V

V

A

K

V

E

A

A

S

A

V

S

E

R

H

S

N

N

-

L

R

K

K

R

Y

V

Q

T

L

L

E
|
E

M

L

G

G

K

K

N

N

P

P

F

C

V

I

V

V

L

C

D

A

D

D

A

A

D

D

L

L

S

D

V

L

A

A

V

V

E

E

A

C

A

A

V

H

N
x
Q

S

G

A

V

F

F

F
|
F

S

N

T

Q

G

G

Q

Q

R

C

C
|
C

T

T

A

A

S

A

S

S

R

R

I

V

I

F

V

V

T

E

E

E

G

Q

I

V

H

Y

D

S

R

E

F

F

V

V

A

R

M

S

G

V

E

E

R

Y

I

A

K

K

G

K

L

R

V

P

V

V

D

G

D

D

A

P

L

F

K

D

A

V

G

K

T

T

H

E

I

Q

G

G

P

P

V

Q

V

I

D

D

Q

Q

S

K

Q

Q

L

F

N

D

Q

K

D

I

T

L

D

E

Y

L

I

I

A

E

I

S

G

G

K

K

E

E

G

G

A

A

K

K

L

L

A

E

F

C

G

G

E

S

L

A

V

M

S

-

R

-

D

-

T

-

P

-

G

G

F

L

Y

F

L

I

Q

K

P

P

A

T

L

V

F

F

T

S

E

E

A

V

T

T

N

D

D

N

M

M

R

R

I

I

S

A

R

K

E

E

I

I

F

F

G

G

P

P

V

V

A

Q

A

P

V

I

I

L

R

K

V

F

R

K

D

S

Y

I

D

E

E

E

A

V

L

I

A

K

V

R

A

A

N

N

D

S

T

T

P

D

F

Y

G

G

L

L

S

T

S

A

G

A

I

V

A

F

T

T

T

K

S

N

L

L

K

D

H

K

A

A

T

L

H

K

F

L

K

A

R

S

N

A

A

L

E

E

A

S

G

G

M

T

V

V

M

W

V

I

N

N

L

C

P

Y

T

N

A

A

G

-

V
x
L

D

Y

F
x
A

H

Q

V

A

P

P

F

F

G

G

R

F

K

K

A

M

S

S

S

G

Y

N

G

G

P

-

R

R

E
|
E

Q

L

G

G

K

E

Y

Y

A

A

A

L

E

A

F

E

Y

Y

T

T

N

E

V

V

K

K

T

T

active site: N155 (= N148), E254 (= E246), C288 (= C280), E459 (= E458)
binding methyl 5-(1,3-benzodioxol-5-yl)-2-phenyl-pyrazolo[1,5-a]pyrimidine-7-carboxylate: I106 (vs. gap), G110 (= G96), F156 (= F149), Q278 (≠ N270), F282 (= F274), L442 (≠ V440), A444 (≠ F442)
binding nicotinamide-adenine-dinucleotide: I151 (= I144), T152 (= T145), P153 (= P146), W154 (= W147), K178 (= K171), G211 (= G204), G215 (= G208), F229 (= F222), G231 (= G224), S232 (= S225), V235 (≠ T228)

4pz2B Structure of zm aldh2-6 (rf2f) in complex with NAD (see paper)
41% identity, 95% coverage: 25:475/477 of query aligns to 34:486/494 of 4pz2B

query
sites
4pz2B

N

R

T

T

N

G

D

G

V

V

V

I

G

A

D

S

Y

V

A

A

R

E

A

A

S

D

A

K

E

E

D

D

A

V

K

D

A

L

A

A

I

V

A

R

A

A

K

R

A

A

F

F

P

D

-

H

-

G

T

E

W

W

S

P

R

R

S

M

G

S

I

G

L

S

E

E

R

R

H

G

A

R

I

I

L

M

K

A

K

R

T

L

A

A

D

D

E

L

I

V

L

E

A

E

R

H

K

A

D

G

E

E

L

L

G

A

R

A

L

L

L

E

S

S

R

L

E

D

E

A

G

G

K

K

-

H

-

P

-

A

-

V

T

T

L

R

A

A

E

V

G

D

I

V

G

G

E

N

T

A

V

-

R

-

A

A

G

G

Q

S

I

L

F

-

E

R

F

Y

F

F

A

A

G

G

E

A

T

A

L

D

R

K

L

I

A

H

G

G

E

E

V

T

V

L

P

K

S

M

V

-

R

-

P

P

G

G

-

Q

I

F

G

Q

V

G

E

H

I

T

T

L

R

R

E

E

P

P

V

L

G

G

V

V

V

A

G

G

I

V

I
|
I

T
x
I

P
|
P

W
|
W

N
|
N

F

F

P

P

I

S

A

T

I
x
M

P

F

A

A

W

V

K

K

V

V

A

A

P

P

A

A

L

L

C

A

Y

A

G

G

N

C

T

A

V

L

V

V

F

V

K
|
K

P

P

A
|
A

E
|
E

L

Q

V

T

P

P

G

L

C

S

S

A

W

L

A

Y

I

L

V

A

D

Q

I

L

L

A

H

K

R

Q

A

A

G

G

L

V

P

P

K

D

G

G

V

V

L

I

N

N

L

V

V

V

M

P

G

G

K

F

G
|
G

S

P

V

T

V

A

G
|
G

Q

A

A

A

M

L

L

A

D

S

S

H

P

M

D

D

V

V

Q

D

A

M

I

V

T

S

F
|
F

T
|
T

G
|
G

S
|
S

T

T

A

E

T
x
V

G

G

K

R

R

L

V

I

A

M

V

K

A

A

S

S

V

A

E

E

H

S

N

N

R

L

K

K

-

P

Y

V

Q

Y

L

L

E
|
E

M
x
L

G

G

K

K

N

S

P

P

F

L

V

I

V

V

L

F

D

D

A

A

D

D

L

L

S

D

V

M

A

A

V

V

E

E

A

L

A

A

V

V

N

G

S

A

A

S

F

F

S

N

T

K

G

G

Q

E

R

A

C
|
C

T

V

A

A

S

A

S

S

R

R

I

V

I

Y

V

V

T

Q

E

E

G

R

I

V

H

Y

D

D

R

R

F

F

V

E

A

E

A

R

M

L

G

A

E

E

R

R

I

M

K

R

G

S

L

W

V

V

D

G

D

D

A

P

L

F

K

S

-

D

A

P

G

R

T

A

H

D

I

Q

G

G

P

P

V

Q

V

V

D

D

Q

K

S

A

Q

Q

L

Y

N

E

Q

R

D

V

T

L

D

S

Y

Y

I

I

A

D

I

H

G

G

K

K

K

R

E

E

G

G

A

A

K

T

L

L

A

L

F

T

G

G

E

R

L

P

V

C

S

A

R

P

D

E

T

G

P

K

G

G

F

Y

Y

Y

L

I

Q

E

P

P

A

T

L

V

F

F

T

T

E

N

A

V

T

K

N

E

D

D

M

M

R

I

I

I

S

A

R

K

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

A

M

A

C

V

L

I

M

R

K

V

F

R

K

D

T

Y

V

D

E

E

E

A

A

L

I

A

A

V

R

A

A

N

N

D

D

T

T

P

R

F

Y

G

G

L

L

S

G

S

A

G

G

I

V

A

V

T

T

T

R

S

D

L

L

K

D

H

V

A

A

T

N

H

R

F

V

K

V

R

R

N

S

A

V

E

R

A

A

G

G

M

V

V

V

M

W

V

V

N

N

L

C

P

Y

T

F

A

A

-

M

G

G

V

S

D

D

F

-

H

-

V

C

P

P

F

F

G

G

R

R

K

K

A

M

S

S

S

G

Y

F

G

G

P

-

R

K

E
x
D

Q

E

G

G

K

M

Y

H

A

A

A

L

E

D

F

K

Y

Y

T

L

N

A

V

V

K

K

T

S

A

V

Y

V

T

T

active site: N159 (= N148), K182 (= K171), E258 (= E246), C292 (= C280), E392 (= E379), D469 (≠ E458)
binding nicotinamide-adenine-dinucleotide: I155 (= I144), I156 (≠ T145), P157 (= P146), W158 (= W147), N159 (= N148), M164 (≠ I153), K182 (= K171), A184 (= A173), E185 (= E174), G215 (= G204), G219 (= G208), F233 (= F222), T234 (= T223), G235 (= G224), S236 (= S225), V239 (≠ T228), E258 (= E246), L259 (≠ M247), C292 (= C280), E392 (= E379), F394 (= F381)

6te5B Crystal structure of human aldehyde dehydrogenase 1a3 in complex with lq43 inhibitor compound (see paper)
38% identity, 95% coverage: 19:472/477 of query aligns to 26:473/479 of 6te5B

query
sites
6te5B

A

A

N

T

V

C

N

N

P

P

S

S

N

-

T

T

N

R

D

E

V

Q

V

I

G

C

D

E

Y

V

A

E

R

E

A

G

S

D

A

K

E

P

D

D

A

V

K

D

A

K

A

A

I

V

A

E

A

A

K

Q

A

V

A

A

F

F

P

Q

T

R

-

G

-

S

-

P

W

W

S

R

R

R

S

L

G

D

I

A

L

L

E

S

R

R

H

G

A

R

I

L

L

L

K

H

K

Q

T

L

A

A

D

D

E

L

I

V

L

E

A

R

R

D

K

R

D

A

E

T

L

L

G

A

R

A

L

L

L

E

S

T

R

M

E

D

E

T

G

G

K

K

T

P

L

F

A

L

-

H

-

A

-

F

-

I

-

D

-

L

E
|
E

G
|
G

I

C

G

I

E

R

T
|
T

V

L

R

R

A

-

G

-

Q

-

I

-

F

-

E

-

F

Y

F

F

A

A

G

G

E

W

T

A

L

D

R

K

L

I

A

Q

G

G

E

K

V

T

V

I

P

P

S

T

V

-

R

D

P

D

G

N

I

V

G

V

V

C

E

F

I

T

T

R

R

H

E

E

P

P

V

I

G

G

V

V

V

C

G

G

I

A

I
|
I

T
|
T

P

P

W
|
W

N
|
N

F

F

P

P

I

L

A

L

I

M

P

L

A

V

W

W

K

K

V

L

A

A

P

P

A

A

L

L

C

C

Y

C

G

G

N

N

T

T

V

M

V

V

F

L

K
|
K

P

P

A

A

E
|
E

L

Q

V

T

P

P

G

L

C

T

S

A

W

L

A

Y

I

L

V

G

D

S

I

L

L

I

H

K

R

E

A

A

G

G

L

F

P

P

K

P

G

G

V

V

L

V

N

N

L

I

V

V

M

P

G

G

K

F

G
|
G

S

P

V

T

V

V

G

G

Q

A

A

A

M

I

L

S

D

S

S

H

P

P

D

Q

V

I

Q

N

A

K

I

I

T

A

F
|
F

T

T

G

G

S
|
S

T

T

A

E

T
x
V

G

G

K

K

R

L

V

V

A

K

V

E

A

A

S

A

V

S

E

R

H

S

N

N

-

L

R

K

K

R

Y

V

Q

T

L

L

E
|
E

M

L

G

G

K

K

N

N

P

P

F

C

V

I

V

V

L

C

D

A

D

D

A

A

D

D

L

L

S

D

V

L

A

A

V

V

E

E

A

C

A

A

V

H

N

Q

S

G

A

V

F

F

S

N

T

Q

G

G

Q

Q

R

C

C
|
C

T

T

A

A

S

A

S

S

R

R

I

V

I

F

V

V

T

E

E

E

G

Q

I

V

H

Y

D

S

R

E

F

F

V

V

A

R

M

S

G

V

E

E

R

Y

I

A

K

K

G

K

L

R

V

P

V

V

D

G

D

D

A

P

L

F

K

D

A

V

G

K

T

T

H

E

I

Q

G

G

P

P

V

Q

V

I

D

D

Q

Q

S

K

Q
|
Q

L

F

N

D

Q
x
K

D

I

T

L

D

E

Y

L

I

I

A

E

I

S

G

G

K

K

E

E

G

G

A

A

K

K

L

L

A

E

F

C

G

G

E

S

L

-

V

-

S

-

R

-

D

-

T

-

P

-

G

A

F

M

Y

F

L

I

Q

K

P

P

A

T

L

V

F

F

T

S

E

E

A

V

T

T

N

D

D

N

M

M

R

R

I

I

S

A

R

K

E

E

I

I

F

F

G

G

P

P

V

V

A

Q

A

P

V

I

I

L

R

K

V

F

R

K

D

S

Y

I

D

E

E

E

A

V

L

I

A

K

V

R

A

A

N

N

D

S

T

T

P

D

F

Y

G

G

L

L

S

T

S

A

G

A

I

V

A

F

T

T

T

K

S

N

L

L

K

D

H

K

A

A

T

L

H

K

F

L

K

A

R

S

N

A

A

L

E

E

A

S

G

G

M

T

V

V

M

W

V

I

N

N

L

C

P

Y

T

N

A

A

G

-

V
x
L

D

Y

F
x
A

H

Q

V

A

P

P

F

F

G

G

R

F

K

K

A

M

S

S

S

G

Y

N

G

G

P

-

R

R

E
|
E

Q

L

G

G

K

E

Y

Y

A

A

A

L

E

A

F

E

Y

Y

T

T

N

E

V

V

K

K

T

T

active site: N157 (= N148), E256 (= E246), C290 (= C280), E459 (= E458)
binding 6-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine: E111 (= E95), G112 (= G96), T116 (= T100), L442 (≠ V440), A444 (≠ F442)
binding nicotinamide-adenine-dinucleotide: I153 (= I144), T154 (= T145), W156 (= W147), K180 (= K171), E183 (= E174), G213 (= G204), F231 (= F222), S234 (= S225), V237 (≠ T228), Q337 (= Q327), K340 (≠ Q330)

6fkuA Structure and function of aldehyde dehydrogenase from thermus thermophilus: an enzyme with an evolutionarily-distinct c-terminal arm (recombinant protein with shortened c-terminal, in complex with NADP) (see paper)
39% identity, 97% coverage: 6:468/477 of query aligns to 16:493/511 of 6fkuA

query
sites
6fkuA

N

H

L

L

I

V

A

G

G

G

E

E

W

E

V

V

G

L

E

E

D

G

G

P

V

L

-

L

A

E

N

R

V

R

N

N

P

P

S

S

N

D

T

R

N

E

D

D

V

V

G

A

D

R

Y

F

A

P

R

E

A

A

S

D

A

K

E

D

D

L

A

V

K

R

A

K

A

A

I

A

A

L

A

K

A

A

K

R

A

E

A

A

F

F

P

A

T

E

W

W

S

S

R

R

S

T

G

P

I

A

L

P

E

I

R

R

H

G

A

Q

I

V

L

L

K

F

K

N

T

L

A

V

D

K

E

I

I

L

L

E

A

R

R

E

K

K

D

P

E

T

L

L

G

T

R

R

L

L

L

M

S

V

R

R

E

E

E

V

G

G

K

K

T

T

L

P

A

K

E

E

G

A

I

A

G

G

E

D

T

V

V

Q

R

E

A

A

G

I

Q

D

I

T

F

A

E

L

F

F

A

A

G

S

E

E

T

G

L

R

R

R

L

L

A

Y

G

G

E

Q

V

T

V

V

P

P

S

S

V

E

R

M

P

R

G

D

I

K

G

E

V

L

E

F

I

T

T

F

R

R

E

R

P

P

V

L

G

G

V

V

G

G

I

I

I
|
I

T
|
T

P

A

W

G

N
|
N

F

F

P

P

I

I

A

A

I

V

P

P

A

S

W

W

K

K

V

L

A

I

P

P

A

A

L

V

C

L

Y

T

G

G

N

N

T

T

V

V

F

W

K
|
K

P

P

A
x
S

E
|
E

L

D

V

A

P

P

G

T

C

L

S

S

W

F

A

V

I

F

V

A

D

K

I

L

L

F

H

E

R

E

A

A

G

G

L

L

P

P

K

P

G

G

V

V

L

L

N

N

L

V

V

V

M

F

G

G

K
x
G

G
|
G

S
x
K

-

G

V

S

V

T

G
|
G

Q
|
Q

A

W

M

M

L

V

D

E

S

L

P

M

D

D

-

E

-

G

-

L

V

F

Q

Q

A

K

I

F

T

A

F
|
F

T
|
T

G
|
G

S
|
S

T

T

A

Q

T
x
V

G

G

K

R

R

W

V

I

A

G

V

E

A

V

S

A

V

G

E

R

H

N

N

L

R

I

K

R

Y

P

Q

T

L

L

E
|
E

M
x
L

G

G

K

K

N

N

P

P

F

L

V

V

L

M

D

R

D

D

A

A

D

D

L

L

S

D

V

L

A

A

V

V

E

E

A

G

A

A

V

W

N

W

S

S

A

A

F

F

F

A

S

T

T

G

G

G

Q

Q

R

R

C
|
C

T

T

A

S

S

A

S

G

R

N

I

I

I

L

V

V

T

D

E

A

G

P

I

I

H

Y

D

E

R

E

F

F

V

K

A

R

M

F

G

L

E

E

R

R

I

V

K

E

G

A

-

T

L

L

V

V

V

G

D

N

D

P

A

L

L

L

K

H

A

P

G

E

T

V

H

T

I

Y

G

G

P

P

V

F

V

I

D

N

Q

E

S
x
R

Q
x
F

L

F

N

A

Q

R

D

W

T

Q

D

E

Y

H

I

Y

A

R

I

V

G

G

K

E

K

A

E

E

G

G

A

A

K

R

L

L

A

L

F

F

G

G

G

R

E

G

L

R

V

I

S

T

R

R

D

E

T

N

P

P

-

Y

-

P

-

R

-

F

-

L

-

G

-

D

-

P

-

E

-

A

G

G

F

L

Y

Y

L

G

Q

W

P

P

A

T

L

V

F

W

T

-

E

E

A

V

T

R

N

P

D

G

M

T

R

R

I

L

S

F

R

T

E

E

E
|
E

I

V

F
|
F

G

G

P

P

V

T

A

I

A

N

V

L

I

V

R

K

V

V

R

D

D

G

Y

I

D

E

E

E

A

A

L

I

A

A

V

V

A

A

N

N

D

S

T

T

P

P

F

Y

G

G

L

L

S

S

G

A

I

I

A

Y

T

T

T

N

S

H

L

R

K

H

H

W

A

A

T

Y

H

L

F

F

K

K

R

V

N

G

A

I

E

R

A

A

G

G

M

M

V

T

M

S

V

I

N

N

L

N

P

A

T

T

A

V

G

G

V

A

D

E

F

A

H

H

V

L

P

P

F

F

G

G

R

V

K

K

A

A

S

S

S

G

Y

N

G

G

P

G

R

R

E
|
E

Q

S

G

G

K

I

Y

W

A

V

A

L

E

E

F

E

Y

Y

T

T

active site: N159 (= N148), E261 (= E246), C295 (= C280), E483 (= E458)
binding nadp nicotinamide-adenine-dinucleotide phosphate: I155 (= I144), T156 (= T145), N159 (= N148), K182 (= K171), S184 (≠ A173), E185 (= E174), G214 (≠ K203), G215 (= G204), K216 (≠ S205), G220 (= G208), Q221 (= Q209), F237 (= F222), T238 (= T223), G239 (= G224), S240 (= S225), V243 (≠ T228), E261 (= E246), L262 (≠ M247), C295 (= C280), R342 (≠ S326), F343 (≠ Q327), E404 (= E379), F406 (= F381)

6tryA Crystal structure of human aldehyde dehydrogenase 1a3 in complex with mf13 inhibitor compound (see paper)
38% identity, 95% coverage: 19:472/477 of query aligns to 25:472/478 of 6tryA

query
sites
6tryA

A

A

N

T

V

C

N

N

P

P

S

S

N

-

T

T

N

R

D

E

V

Q

V

I

G

C

D

E

Y

V

A

E

R

E

A

G

S

D

A

K

E

P

D

D

A

V

K

D

A

K

A

A

I

V

A

E

A

A

K

Q

A

V

A

A

F

F

-

Q

-

R

-

G

P

S

T

P

W

W

S

R

R

R

S

L

G

D

I

A

L

L

E

S

R

R

H

G

A

R

I

L

L

L

K

H

K

Q

T

L

A

A

D

D

E

L

I

V

L

E

A

R

R

D

K

R

D

A

E

T

L

L

G

A

R

A

L

L

L

E

S

T

R

M

E

D

E

T

G

G

K

K

T

P

L

F

A

L

-

H

-

A

-

F

-
x
I

-

D

-

L

E

E

G
|
G

I

C

G

I

E

R

T
|
T

V

L

R

R

A

-

G

-

Q

-

I

-

F

-

E

-

F

Y

F

F

A

A

G

G

E

W

T

A

L

D

R

K

L

I

A

Q

G

G

E

K

V

T

V

I

P

P

S

T

V

-

R

D

P

D

G

N

I

V

G

V

V

C

E

F

I

T

T

R

R

H

E

E

P

P

V

I

G

G

V

V

V

C

G

G

I

A

I
|
I

T
|
T

P

P

W
|
W

N
|
N

F

F

P

P

I

L

A
x
L

I

M

P

L

A

V

W

W

K

K

V

L

A

A

P

P

A

A

L

L

C

C

Y

C

G

G

N

N

T

T

V

M

V

V

F

L

K
|
K

P

P

A
|
A

E
|
E

L

Q

V

T

P

P

G

L

C

T

S

A

W

L

A

Y

I

L

V

G

D

S

I

L

L

I

H

K

R

E

A

A

G

G

L

F

P

P

K

P

G

G

V

V

L

V

N

N

L

I

V

V

M

P

G

G

K

F

G
|
G

S

P

V

T

V

V

G
|
G

Q
x
A

A

A

M

I

L

S

D

S

S

H

P

P

D

Q

V

I

Q

N

A

K

I

I

T

A

F
|
F

T

T

G
|
G

S
|
S

T

T

A

E

T
x
V

G

G

K

K

R

L

V

V

A

K

V

E

A

A

S

A

V

S

E

R

H

S

N

N

-

L

R

K

K

R

Y

V

Q

T

L

L

E
|
E

M

L

G

G

K

K

N

N

P

P

F

C

V

I

V

V

L

C

D

A

D

D

A

A

D

D

L

L

S

D

V

L

A

A

V

V

E

E

A

C

A

A

V

H

N

Q

S

G

A

V

F

F

S

N

T

Q

G

G

Q

Q

R
x
C

C
|
C

T

T

A

A

S

A

S

S

R

R

I

V

I

F

V

V

T

E

E

E

G

Q

I

V

H

Y

D

S

R

E

F

F

V

V

A

R

M

S

G

V

E

E

R

Y

I

A

K

K

G

K

L

R

V

P

V

V

D

G

D

D

A

P

L

F

K

D

A

V

G

K

T

T

H

E

I

Q

G

G

P

P

V

Q

V

I

D

D

Q

Q

S
x
K

Q

Q

L

F

N

D

Q

K

D

I

T

L

D

E

Y

L

I

I

A

E

I

S

G

G

K

K

E

E

G

G

A

A

K

K

L

L

A

E

F

C

G

G

E

S

L

-

V

-

S

-

R

-

D

-

T

-

P

-

G

A

F

M

Y

F

L

I

Q

K

P

P

A

T

L

V

F

F

T

S

E

E

A

V

T

T

N

D

D

N

M

M

R

R

I

I

S

A

R

K

E

E

I

I

F

F

G

G

P

P

V

V

A

Q

A

P

V

I

I

L

R

K

V

F

R

K

D

S

Y

I

D

E

E

E

A

V

L

I

A

K

V

R

A

A

N

N

D

S

T

T

P

D

F

Y

G

G

L

L

S

T

S

A

G

A

I

V

A

F

T

T

T

K

S

N

L

L

K

D

H

K

A

A

T

L

H

K

F

L

K

A

R

S

N

A

A

L

E

E

A

S

G

G

M

T

V

V

M

W

V

I

N

N

L

C

P

Y

T

N

A

A

G

-

V
x
L

D

Y

F
x
A

H

Q

V

A

P

P

F

F

G

G

R

F

K

K

A

M

S

S

S

G

Y

N

G

G

P

-

R

R

E
|
E

Q

L

G

G

K

E

Y

Y

A

A

A

L

E

A

F

E

Y

Y

T

T

N

E

V

V

K

K

T

T

active site: N156 (= N148), E255 (= E246), C289 (= C280), E458 (= E458)
binding nicotinamide-adenine-dinucleotide: I152 (= I144), T153 (= T145), W155 (= W147), K179 (= K171), A181 (= A173), E182 (= E174), G212 (= G204), G216 (= G208), A217 (≠ Q209), F230 (= F222), G232 (= G224), S233 (= S225), V236 (≠ T228), K335 (≠ S326)
binding 8-(4-chlorophenyl)-2-phenyl-imidazo[1,2-a]pyridine: I107 (vs. gap), G111 (= G96), T115 (= T100), L160 (≠ A152), C288 (≠ R279), L441 (≠ V440), A443 (≠ F442)

Query Sequence

>WP_028053376.1 NCBI__GCF_000017145.1:WP_028053376.1
MTLHQNLIAGEWVGEDGVANVNPSNTNDVVGDYARASAEDAKAAIAAAKAAFPTWSRSGI
LERHAILKKTADEILARKDELGRLLSREEGKTLAEGIGETVRAGQIFEFFAGETLRLAGE
VVPSVRPGIGVEITREPVGVVGIITPWNFPIAIPAWKVAPALCYGNTVVFKPAELVPGCS
WAIVDILHRAGLPKGVLNLVMGKGSVVGQAMLDSPDVQAITFTGSTATGKRVAVASVEHN
RKYQLEMGGKNPFVVLDDADLSVAVEAAVNSAFFSTGQRCTASSRIIVTEGIHDRFVAAM
GERIKGLVVDDALKAGTHIGPVVDQSQLNQDTDYIAIGKKEGAKLAFGGELVSRDTPGFY
LQPALFTEATNDMRISREEIFGPVAAVIRVRDYDEALAVANDTPFGLSSGIATTSLKHAT
HFKRNAEAGMVMVNLPTAGVDFHVPFGGRKASSYGPREQGKYAAEFYTNVKTAYTLA

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