SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_003466863.1 NCBI__GCF_000359605.1:WP_003466863.1 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)

Q8NMB0 Vanillin dehydrogenase; Aromatic aldehyde dehydrogenase; EC 1.2.1.67; EC 1.2.1.64; EC 1.2.1.96 from Corynebacterium glutamicum (strain ATCC 13032 / DSM 20300 / JCM 1318 / BCRC 11384 / CCUG 27702 / LMG 3730 / NBRC 12168 / NCIMB 10025 / NRRL B-2784 / 534) (see paper)
49% identity, 98% coverage: 5:479/486 of query aligns to 8:484/484 of Q8NMB0

query
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Q8NMB0

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N157 (= N154) mutation to A: Less than 50% of the activity of the wild-type with vanillin as substrate in the presence of NAD(+). Less than 10% of the activity of the wild-type with vanillin as substrate in the presence of NADP(+). 4.5-fold decreased affinity for NAD(+), 11-fold decreased affinity for NADP(+) and 2.3-fold decreased affinity for vanillin compared to the wild type.
K180 (= K177) mutation to A: Less than 50% of the activity of the wild-type with vanillin as substrate in the presence of NAD(+). Less than 10% of the activity of the wild-type with vanillin as substrate in the presence of NADP(+). 4.5-fold decreased affinity for NAD(+), 11-fold decreased affinity for NADP(+) and 5-fold decreased affinity for vanillin compared to the wild type.
E199 (= E196) mutation to A: Less than 50% of the activity of the wild-type with vanillin as substrate in the presence of NAD(+). 78% of the activity of the wild-type with vanillin as substrate in the presence of NADP(+). 5-fold decreased affinity for NAD(+), 2.5-fold decreased affinity for NADP(+) and 1.5-fold decreased affinity for vanillin compared to the wild type.
E258 (= E253) mutation to A: Less than 50% of the activity of the wild-type with vanillin as substrate in the presence of NAD(+). 24% of the activity of the wild-type with vanillin as substrate in the presence of NADP(+). 3.5-fold decreased affinity for NAD(+), 5-fold decreased affinity for NADP(+) and 3.7-fold decreased affinity for vanillin compared to the wild type.
C292 (= C287) mutation to A: Less than 50% of the activity of the wild-type with vanillin as substrate in the presence of NAD(+). Less than 10% of the activity of the wild-type with vanillin as substrate in the presence of NADP(+). 4.5-fold decreased affinity for NAD(+), 7-fold decreased affinity for NADP(+) and 8-fold decreased affinity for vanillin compared to the wild type.

5ekcE Thermostable aldehyde dehydrogenase from pyrobaculum sp.1860 complexed with NADP+
37% identity, 98% coverage: 9:484/486 of query aligns to 9:484/490 of 5ekcE

query
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active site: N154 (= N154), K177 (= K177), E252 (= E253), C286 (= C287), E381 (= E381), E459 (≠ L459)
binding nadp nicotinamide-adenine-dinucleotide phosphate: I150 (= I150), T151 (≠ S151), P152 (= P152), W153 (≠ F153), K177 (= K177), S180 (≠ E180), G210 (≠ I211), G214 (= G215), F228 (= F229), G230 (= G231), E231 (≠ S232), T234 (≠ I235), N331 (= N331), R333 (≠ K333), Q334 (= Q334)

5ek6A Thermostable aldehyde dehydrogenase from pyrobaculum sp. 1860 complexed with NADP and isobutyraldehyde (see paper)
37% identity, 98% coverage: 9:484/486 of query aligns to 2:477/482 of 5ek6A

query
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A

A

G

A

R

G

E

T

L

L

K

K

D

T

V

V

H

T

L

L

E
|
E

L
|
L

G

G

N

S

S

D

G

P

L

L

I

I

V

I

L

L

D

D

A

V

D

D

I

V

D

D

L

Y

A

A

V

A

S

R

A

L

A

A

I

V

F

F

S

A

R

S

F

L

T

F

H

H

Q

Q

G

G

Q

Q

I

I

C
|
C

M

T

S

S

A

A

N

K

R

R

I

I

I

V

H

H

E

K

D

A

V

V

Y

A

D

D

T

K

F

F

V

I

E

E

K

R

Y

Y

V

V

A

H

K

Y

V

V

N

K

E

M

L

L

S

R

C

I

G

D

D

D

P

P

C

R

D

K

D

D

T

E

T

K

I

V

-

D

I

L

G

G

P

P

L

L

I

I

N

N

E

E

K

R

Q

Q

V

V

E

A

N

L

T

M

K

K

Q

E

I

F

I

V

E

D

A

D

G

A

I

V

N

S

E

R

G

G

A

G

D

R

P

L

L

L

V

I

H

G

G

G

Q

R

V

S

R

W

G

G

N

N

V

F

E

E

P

P

V

A

V

I

F

F

G

V

N

D

V

V

T

D

K

R

N

N

M

F

T

R

V

I

A

M

K

R

E

E

E
|
E

M

V

F

F

A

G

P

P

V

V

V

R

S

P

L

I

F

V

K

V

A

V

S

E

S

N

E

D

E

Q

I

A

L

V

D

E

I

V

V

A

N

N

D

D

T

T

S

D

Y

Y

G

G

L

L

S

S

G

G

A

A

V

V

H

L

T

T

Q

N

N

N

I

V

E

N

R

R

G

A

A

F

Q

R

L

I

A

A

K

E

Q

A

M

V

E

E

T

S

G

G

M

M

I

F

H

H

I

I

N

N

D

D

G

V

T

T

I

F

N

L

D

E

E

E

P

S

N

H

V

V

A

P

F
|
F

G

G

M

I

K

K

N

A

S

S

G

G

V

V

G

G

R

R

L
x
E

N

G

G

G

E

E

W

W

S

S

L

F

D

H

A

E

F

T

T

T

T

Y

T

D

K

R

W

W

I

V

S

T

I

V

Q

T

H

L

N

R

R

T

K

R

Q

R

F

F

P

P

active site: N147 (= N154), K170 (= K177), E245 (= E253), C279 (= C287), E374 (= E381), E452 (≠ L459)
binding 2-methylpropanal: I152 (≠ L159), K155 (= K162), T222 (= T230), E245 (= E253), F441 (= F448)
binding nadp nicotinamide-adenine-dinucleotide phosphate: I143 (= I150), T144 (≠ S151), W146 (≠ F153), N147 (= N154), I152 (≠ L159), K170 (= K177), A172 (≠ H179), S173 (≠ E180), P202 (≠ E210), G203 (≠ I211), G207 (= G215), F221 (= F229), T222 (= T230), G223 (= G231), E224 (≠ S232), T227 (≠ I235), I231 (= I239), E245 (= E253), L246 (= L254), C279 (= C287), E374 (= E381)

4h73A Thermostable aldehyde dehydrogenase from pyrobaculum sp. Complexed with NADP+
37% identity, 98% coverage: 9:484/486 of query aligns to 2:477/482 of 4h73A

query
sites
4h73A

S

A

Q

N

Y

Y

I

I

D

N

G

G

Q

E

W

F

K

K

E

E

G

P

N

S

S

T

Q

G

L

A

S

F

M

Q

K

V

N

K

Q

T

N

S

P

P

Y

V

N

D

Q

G

E

S

T

K

L

I

T

A

T

E

Y

V

Q

P

A

R

A

S

S

G

K

R

T

E

D

D

I

A

D

R

H

E

A

A

Y

I

Q

D

V

S

A

A

Q

F

K

E

A

A

Q

L

K

K

K

A

W

W

Q

A

Q

N

Q

I

N

-

P

P

T

A

F

I

Q

R

R

R

G

A

I

E

F

Y

-

L

E

Y

Q

K

A

M

V

L

H

E

V

V

I

F

E

R

D

Q

H

M

H

K

E

E

A

D

I

F

V

M

E

K

V

I

I

L

N

T

K

V

E

E

I

G

G

G

T

T

R

Y

L

R

K

K

A

V

E

W

F

G

E

E

I

V

S

V

L

F

V

T

K

E

N

R

M

L

L

I

K

Q

E

N

A

A

S

A

T

E

F

L

P

A

F

R

R

H

M

Y

D

Q

G

G

K

R

I

V

L

L

P

Q

S

S

M

D

T

S

D

E

G

S

K

T

E

I

N

S

Q

V

V

V

Y

F

R

K

I

R

P

S

I

K

G

G

V

V

G

G

V

V

I
|
I

S
x
T

P
|
P

F
x
W

N
|
N

F

Y

P

P

F

L

F

S

L

I

S

S

M

M

K

K

S

K

I

I

A

A

P

H

A

T

L

L

A

A

T

V

G

G

N

N

G

T

V

V

V

Y

K
|
K

P

P

H
x
A

E
x
S

H

D

T

T

V

P

I

V

T

T

G

G

G

-

T

W

M

L

I

I

A

A

K

Q

I

M

F

V

E

A

E

K

A

A

G

G

L

L

P

P

Q

K

G

G

L

V

L

F

N

N

I

L

V

V

T

I

T

G

E

P

I
x
G

S

P

E

V

I

V

G
|
G

D

E

A

E

F

I

V

V

E

T

H

H

P

K

I

R

P

V

Q

A

S

H

I

V

S

T

F
|
F

T

T

G
|
G

S
x
E

T

S

A

S

I
x
T

G

G

R

R

H

E

I

I

G

A

S

A

I

K

A

A

G

A

R

G

E

T

L

L

K

K

D

T

V

V

H

T

L

L

E
|
E

L

L

G

G

N

S

S

D

G

P

L

L

I

I

V

I

L

L

D

D

A

V

D

D

I

V

D

D

L

Y

A

A

V

A

S

R

A

L

A

A

I

V

F

F

S

A

R

S

F

L

T

F

H

H

Q

Q

G

G

Q

Q

I

I

C
|
C

M

T

S

S

A

A

N

K

R

R

I

I

I

V

H

H

E

K

D

A

V

V

Y

A

D

D

T

K

F

F

V

I

E

E

K

R

Y

Y

V

V

A

H

K

Y

V

V

N

K

E

M

L

L

S

R

C

I

G

D

D

D

P

P

C

R

D

K

D

D

T

E

T

K

I

V

-

D

I

L

G

G

P

P

L

L

I

I

N

N

E

E

K

R

Q

Q

V

V

E

A

N

L

T

M

K

K

Q

E

I

F

I

V

E

D

A

D

G

A

I

V

N

S

E

R

G

G

A

G

D

R

P

L

L

L

V

I

H

G

G

G

Q

R

V

S

R

W

G

G

N

N

V

F

E

E

P

P

V

A

V

I

F

F

G

V

N

D

V

V

T

D

K

R

N

N

M

F

T

R

V

I

A

M

K

R

E

E

E
|
E

M

V

F

F

A

G

P

P

V

V

V

R

S

P

L

I

F

V

K

V

A

V

S

E

S

N

E

D

E

Q

I

A

L

V

D

E

I

V

V

A

N

N

D

D

T

T

S

D

Y

Y

G

G

L

L

S

S

G

G

A

A

V

V

H

L

T

T

Q

N

N

N

I

V

E

N

R

R

G

A

A

F

Q

R

L

I

A

A

K

E

Q

A

M

V

E

E

T

S

G

G

M

M

I

F

H

H

I

I

N

N

D

D

G

V

T

T

I

F

N

L

D

E

E

E

P

S

N

H

V

V

A

P

F

F

G

G

M

I

K

K

N

A

S

S

G

G

V

V

G

G

R

R

L
x
E

N

G

G

G

E

E

W

W

S

S

L

F

D

H

A

E

F

T

T

T

T

Y

T

D

K

R

W

W

I

V

S

T

I

V

Q

T

H

L

N

R

R

T

K

R

Q

R

F

F

P

P

active site: N147 (= N154), K170 (= K177), E245 (= E253), C279 (= C287), E374 (= E381), E452 (≠ L459)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: I143 (= I150), T144 (≠ S151), P145 (= P152), W146 (≠ F153), K170 (= K177), A172 (≠ H179), S173 (≠ E180), G203 (≠ I211), G207 (= G215), F221 (= F229), G223 (= G231), E224 (≠ S232), T227 (≠ I235)

4jz6A Crystal structure of a salicylaldehyde dehydrogenase from pseudomonas putida g7 complexed with salicylaldehyde (see paper)
34% identity, 98% coverage: 11:485/486 of query aligns to 7:484/484 of 4jz6A

query
sites
4jz6A

Y

F

I

I

D

N

G

N

Q

A

W

W

K

I

E

D

G

S

N

S

S

D

Q

Q

L

Q

S

T

M

F

K

E

N

R

Q

K

N

H

P

P

Y

V

N

S

Q

S

E

E

T

V

L

M

T

T

T

E

Y

S

Q

A

A

N

A

A

S

T

K

V

T

T

D

D

I

A

D

I

H

K

A

A

Y

A

Q

Q

V

A

A

A

Q

E

K

E

A

A

Q

F

K

K

K

T

W

W

Q

K

Q

D

Q

V

N

G

P

P

T

S

F

E

Q

R

R

R

G

R

I

L

F

L

E

L

Q

K

A

V

V

A

H

D

V

V

I

M

E

E

D

S

H

K

H

T

E

P

A

K

I

F

V

I

E

E

V

V

I

M

N

A

K

M

E

E

I

V

G

G

G

A

T

S

R

A

L

L

K
x
W

A

A

E

G

F

F

E

N

I

V

S

H

L

A

V

S

K

A

N

N

M

V

L

F

K

R

E

E

A

A

S

A

T

S

F

L

P

A

F

T

R

Q

M

I

D

Q

G

G

K

E

I

T

L

I

P

P

S

T

M

D

T

K

D

A

G

E

K

T

E

L

N

S

Q

M

V

T

Y

L

R

R

I

Q

P

P

I

V

G

G

V

P

V

I

G

L

V

S

I

I

S

V

P

P

F

W

N
|
N

F
x
G

P

T

F

A

F
x
V

L

L

S

A

M

A

K

R

S

A

I

I

A

A

P

Y

A

P

L

L

A

V

T

C

G

G

N

N

G

T

V

V

V

F

K
|
K

P

G

H

S

E

E

H

F

T

S

V

P

I

A

T

T

G

H

G

A

T

-

M

L

I

I

A

T

K

Q

I

C

F

V

E

Q

E

E

A

A

G

G

L

L

P

P

Q

A

G

G

L

V

L

L

N

N

I

Y

V

L

T

N

T

S

-

S

-

P

-

D

E

R

I

S

S

P

E

E

I

I

G

A

D

D

A

A

F

L

V

I

E

S

H

A

P

K

I

E

P

I

Q

R

S

R

I

I

S

N

F

F

T

T

G

G

S

S

T

T

A

R

I

V

G

G

R

S

H

I

I

I

G

A

S

Q

I

K

A

A

G

A

R

Q

E

H

L

L

K

K

D
x
R

V
x
C

H

L

L

L

E
|
E

L

L

G

G

N

K

S

S

G

P

L

L

I

I

V

V

L

L

D

D

A

A

D

D

I

I

D

N

L

A

A

A

V

V

S

K

A

A

I

V

F

F

S

G

R

S

F

F

T

L

H

F

Q

Q

G

G

Q

Q

I
|
I

C
|
C

M
|
M

S

S

A

T

N

E

R

R

I

L

I

V

H

D

E

E

D

K

V

I

Y

A

D

D

T

E

F

F

V

V

E

A

K

R

Y

F

V

V

A

E

K

K

V

T

N

E

E

R

L

L

S

S

C

V

G

G

D

D

P

P

C

C

-

L

D

T

D

G

T

D

T

C

I

I

G

G

P

P

L

M

I

V

N

S

E

P

K

N

Q

S

V

G

E

E

N

R

T

I

K

N

Q

G

I

L

I

F

E

K

A

D

G

A

I

I

N

D

E

K

G

G

A

A

D

K

P

V

L

V

V

C

H

G

G

G

Q

M

V

A

R

Q

G

G

N

A

V

V

V

M

E

P

P

A

V

T

V

I

F

L

G

D

N

H

V

V

T

K

K

S

N

D

M

M

T

R

V

I

A

Y

K

D

E

E

E
|
E

M

T

F

F

A

G

P

P

V

I

V

T

S

V

L

V

F

I

K

R

A

C

S

K

S

G

E

E

E

A

E

E

I

A

L

I

D

R

I

I

V

A

N

N

D

D

T

S

S

V

Y

Y

G

G

L

L

S

S

G

S

A

G

V

V

H

F

T

G

Q

R

N

D

I

I

E

N

R

R

G

A

A

L

Q

R

L

V

A

G

K

M

Q

S

M

I

E

E

T

Y

G

G

M

C

I

V

H

H

I

I

N

N

D

G

G

S

T

T

I

V

N

Q

D

N

E

E

P

A

N

Q

V

A

A

P

F
x
Y

G

G

M

T

K

K

N

N

S

T

G

G

V
x
Y

G

G

R

R

L
x
F

N

D

G

G

E

R

W

A

S

V

L

I

D

D

A

E

F

F

T

T

T

E

T

L

K

K

W

W

I

L

S

T

I

I

Q

E

H

P

N

F

R

E

K

Q

Q

Q

F

Y

P

P

Y

F

active site: N150 (= N154), K173 (= K177), E251 (= E253), C285 (= C287), E380 (= E381), F458 (≠ L459)
binding salicylaldehyde: W97 (≠ K101), G151 (≠ F155), V154 (≠ F158), R247 (≠ D249), C248 (≠ V250), I284 (= I286), C285 (= C287), M286 (= M288), Y447 (≠ F448), Y455 (≠ V456)

Q59931 NADP-dependent glyceraldehyde-3-phosphate dehydrogenase; Glyceraldehyde-3-phosphate dehydrogenase [NADP(+)]; Non-phosphorylating glyceraldehyde 3-phosphate dehydrogenase; Triosephosphate dehydrogenase; EC 1.2.1.9 from Streptococcus mutans serotype c (strain ATCC 700610 / UA159) (see 3 papers)
35% identity, 95% coverage: 11:474/486 of query aligns to 8:470/475 of Q59931

query
sites
Q59931

Y

Y

I

V

D

N

G

G

Q

E

W

W

K

K

E

L

G

S

N

E

S

N

Q

E

L

I

S

-

M

-

K

K

N

I

Q

Y

N

E

P

P

Y

A

N

S

Q

G

E

A

T

E

L

L

T

G

T

S

Y

V

Q

P

A

A

A

M

S

S

K

T

T

E

D

E

I

V

D

D

H

Y

A

V

Y

Y

Q

A

V

S

A

A

Q

K

K

K

A

A

Q

Q

K

P

K

A

W

W

Q

R

Q

S

Q

L

N

S

P

Y

T

I

F

E

Q

R

R

A

G

A

I

Y

F

L

E

H

Q

K

A

V

V

A

H

D

V

I

I

L

E

M

D

R

H

D

H

K

E

E

A

K

I

I

V

G

E

A

V

V

I

L

N

S

K

K

E

E

I

V

G

A

G

K

T

G

R

Y

L

K

K

S

A

A

E

V

F

S

E

E

I

V

S

V

L
x
R

V

T

K

A

N

E

M

I

L

I

K

N

E

Y

A

A

S

A

T

E

F

E

P

G

F

L

R

R

M

M

D

E

G

G

K

E

I

V

L

L

P

E

-

G

-

S

-

F

-

E

S

A

M

A

T

S

D

K

G

K

K

K

E

I

N

A

Q

V

V

V

Y

R

R

R

I

E

P

P

I

V

G

G

V

L

V

V

G

L

V

A

I

I

S
|
S

P

P

F

F

N

N

F

Y

P

P

F

V

F

N

L

L

S

A

M

G

K

S

S

K

I

I

A

A

P

P

A

A

L

L

A

I

T

A

G

G

N

N

G

V

V

I

V

A

V

F

K
|
K

P

P

H

P

E
x
T

H

Q

T

G

V

S

I

I

T

S

G

G

G

-

T

L

M

L

I

L

A

A

K

E

I

A

F

F

E

A

E

E

A

A

G

G

L

L

P

P

Q

A

G

G

L

V

L

F

N

N

I

T

V

I

T

T

T

G

E

R

I

G

S

S

E

E

I

I

G

G

D
|
D

A

Y

F

I

V

V

E

E

H

H

P

Q

I

A

P

V

Q

N

S

F

I

I

S

N

F

F

T

T

G
|
G

S
|
S

T
|
T

A
x
G

I
|
I

G
|
G

R
x
E

H
x
R

I
|
I

G
|
G

S
x
K

I
x
M

A
|
A

G
|
G

R

-

E

-

L
x
M

K
x
R

D
x
P

V
x
I

H
x
M

L
|
L

E
|
E

L
|
L

G

G

N

K

S

D

G

S

L

A

I

I

V

V

L

L

D

E

D

D

A

A

D

D

I

L

D

E

L

L

A

T

V

A

S

K

A

N

A

I

I

I

F

A

S

G

R

A

F

F

T

G

H

Y

Q

S

G

G

Q

Q

I

R

C

C

M

T

S

A

A

V

N

K

R

R

I

V

I

L

I

V

H

M

E

E

D

S

V

V

Y

A

D

D

T

E

F

L

V

V

E

E

K

K

Y

I

V

R

A

E

K

K

V

V

N

L

E

A

L

L

S

T

C

I

G

G

D

N

P

P

C

E

D

D

T

A

T

D

I

I

I

T

G

-

P

P

L

L

I

I

N

D

E

T

K

K

Q

S

V

A

E

D

N

Y

T

V

K

E

Q

G

I

L

I

I

E

N

A

D

G

A

I

N

N

D

E

K

G

G

A

A

D

A

P

A

L

L

V

T

H

E

G

I

Q

K

V

R

R

E

G

G

N

N

V

L

V

I

E

C

P

P

V

I

V

L

F

F

G

D

N

K

V

V

T

T

K

T

N

D

M

M

T

R

V

L

A

A

K

W

E

E

E
|
E

M

P

F

F

A

G

P

P

V

V

V

L

S

P

L

I

F

I

K

R

A

V

S

T

S

S

E

V

E

E

I

A

L

I

D

E

I

I

V

S

N

N

D

K

T

S

S

E

Y

Y

G

G

L

L

S

Q

G

A

A

S

V

I

H

F

T

T

Q

N

N

D

I

F

E

P

R

R

G

A

A

F

Q

G

L

I

A

A

K

E

Q

Q

M

L

E

E

T

V

G

G

M

T

I

V

H

H

I

I

N

N

D

N

G

K

T

T

I

Q

N
x
R

D

G

E

T

P

D

N

N

V

F

A

P

F

F

G

L

G

G

M

A

K

K

N

K

S

S

G

G

V

A

G

G

R

I

L

Q

N

G

G

V

E

K

W

Y

S

S

L

I

D

E

A

A

F

M

T

T

T

V

K

K

W

S

I

V

R103 (≠ L108) binding substrate
S151 (= S151) binding NADP(+)
K177 (= K177) binding NADP(+)
T180 (≠ E180) binding NADP(+)
D215 (= D216) binding NADP(+)
230:251 (vs. 231:254, 50% identical) binding NADP(+)
E377 (= E381) binding NADP(+)
R437 (≠ N441) binding substrate

6tgwA Crystal structure of human aldehyde dehydrogenase 1a3 in complex with a selective inhibitor (see paper)
35% identity, 96% coverage: 11:477/486 of query aligns to 9:477/478 of 6tgwA

query
sites
6tgwA

Y

F

I

I

D

N

G

N

Q

E

W

W

K

H

E

E

G

S

N

K

S

S

Q

G

L

K

S

K

M

F

K

A

N

T

Q

C

N

N

P

P

Y

S

N

T

Q

R

E

E

T

Q

L

I

T

C

T

E

Y

V

Q

E

A

E

A

G

S

D

K

K

T

P

D

D

I

V

D

D

H

K

A

A

Y

V

Q

E

V

A

A

A

Q

Q

K

V

A

A

Q

F

K

Q

K

R

-

G

-

S

-

P

W

W

Q

R

Q

L

N

D

P

A

T

L

F

S

Q

R

R

G

G

R

I

L

F

L

E

H

Q

Q

A

L

V

A

H

D

V

L

I

V

E

E

D

R

H

D

H

R

E

A

A

T

I

L

V

A

E

A

V

L

I

E

N

T

K

M

E

D

I

T

G

G

G

K

T

P

R

F

L

L

K

H

A

A

E

F

F

F

-
x
I

E

D

I

L

S

E

L
x
G

V

C

K

I

N

R

M

T

L

L

K

R

E

Y

A

F

S

A

T

G

F

W

P

A

F

D

R

K

M

I

D

Q

G

G

K

K

I

T

L

I

P

P

S

T

M

-

T

D

D

D

G

N

K

V

E

V

N

C

Q

F

V

T

Y

R

R

H

I

E

P

P

I

I

G

G

V

V

V

C

G

G

V

A

I
|
I

S
x
T

P
|
P

F
x
W

N
|
N

F
|
F

P

P

F

L

L

M

S

L

M

V

K

W

S

K

I

L

A

A

P

P

A

A

L

L

A

C

T

C

G

G

N

N

G

T

V

M

V

V

V

L

K
|
K

P

P

H

A

E

E

H

Q

T

T

V

P

I

L

T

T

G

A

G

-

T

L

M

Y

I

L

A

G

K

S

I

L

F

I

E

K

E

E

A

A

G

G

L

F

P

P

Q

P

G

G

L

V

N

N

I

I

V

V

T

P

T

G

E

F

I
x
G

S

P

E

T

I

V

G
|
G

D

A

A

A

F

I

V

S

E

S

H

H

P

P

I

Q

P

I

Q

N

S

K

I

I

S

A

F
|
F

T

T

G
|
G

S
|
S

T

T

A

E

I
x
V

G

G

R

K

H

L

I

V

G

K

S

E

I

A

A

A

G

S

R

R

E

S

-

N

L

L

K

K

D

R

V

V

H

T

L

L

E
|
E

L

L

G

G

N

K

S

N

G

P

L

C

I

I

V

V

L

C

D

A

D

D

A

A

D

D

I

L

D

D

L

L

A

A

V

V

S

E

A

C

A

A

I

H

F
x
Q

S

G

R

V

F

F

T
x
F

H

N

Q

Q

G

G

Q

Q

I

C

C
|
C

M

T

S

A

A

A

N

S

R

R

I

V

I

F

I

V

H

E

E

E

D

Q

V

V

Y

Y

D

S

T

E

F

F

V

V

E

R

K

R

Y

S

V

V

A

E

K

Y

V

A

N

K

E

K

L

R

S

P

C

V

G

G

D

D

P

P

C

F

D

D

D

V

T

K

T

T

I

E

I

Q

G

G

P

P

L

Q

I

I

N

D

E

Q

K

K

Q

Q

V

F

E

D

N

K

T

I

K

L

Q

E

I

L

I

I

E

E

A

S

G

G

I

K

N

K

E

E

G

G

A

A

D

K

P

L

L

E

V

C

H

G

G

G

Q

S

V

A

R

M

G

G

N

L

V

F

V

I

E

K

P

P

V

T

V

V

F

F

G

S

N

E

V

V

T

T

K

D

N

N

M

M

T

R

V

I

A

A

K

K

E

E

M

I

F

F

A

G

P

P

V

V

V

Q

S

P

L

I

F

L

K

K

A

F

S

K

S

S

E

I

E

E

I

V

L

I

D

K

I

R

V

A

N

N

D

S

T

T

S

D

Y

Y

G

G

L

L

S

T

G

A

A

A

V

V

H

F

T

T

Q

K

N

N

I

L

E

D

R

K

G

A

A

L

Q

K

L

L

A

A

K

S

Q

A

M

L

E

E

T

S

G

G

M

T

I

V

H

W

I

I

N

N

-

C

-

Y

D

N

G

A

T
x
L

I

Y

N
x
A

D

Q

E

A

P

P

N

-

V

-

A

-

F

F

G

G

M

F

K

K

N

M

S

S

G

G

V

N

G

G

R

R

L
x
E

N

L

G

G

E

E

W

Y

S

A

L

L

D

A

A

E

F

Y

T

T

T

E

T

V

K

K

W

T

I

V

S

T

I

I

Q

K

active site: N155 (= N154), E254 (= E253), C288 (= C287), E459 (≠ L459)
binding methyl 5-(1,3-benzodioxol-5-yl)-2-phenyl-pyrazolo[1,5-a]pyrimidine-7-carboxylate: I106 (vs. gap), G110 (≠ L108), F156 (= F155), Q278 (≠ F277), F282 (≠ T281), L442 (≠ T439), A444 (≠ N441)
binding nicotinamide-adenine-dinucleotide: I151 (= I150), T152 (≠ S151), P153 (= P152), W154 (≠ F153), K178 (= K177), G211 (≠ I211), G215 (= G215), F229 (= F229), G231 (= G231), S232 (= S232), V235 (≠ I235)

2esdA Crystal structure of thioacylenzyme intermediate of an NADP dependent aldehyde dehydrogenase (see paper)
35% identity, 95% coverage: 11:474/486 of query aligns to 7:469/474 of 2esdA

query
sites
2esdA

Y

Y

I

V

D

N

G

G

Q

E

W

W

K

K

E

L

G

-

N

-

S

S

Q

E

L

N

S

E

M

I

K

K

N

I

Q

Y

N

E

P

P

Y

A

N

S

Q

G

E

A

T

E

L

L

T

G

T

S

Y

V

Q

P

A

A

A

M

S

S

K

T

T

E

D

E

I

V

D

D

H

Y

A

V

Y

Y

Q

A

V

S

A

A

Q

K

K

K

A

A

Q

Q

K

P

K

A

W

W

Q

R

Q

A

Q

L

N

S

P

Y

T

I

F

E

Q

R

R

A

G

A

I

Y

F

L

E

H

Q

K

A

V

V

A

H

D

V

I

I

L

E

M

D

R

H

D

H

K

E

E

A

K

I

I

V

G

E

A

V

I

I

L

N

S

K

K

E

E

I

V

G

A

G

K

T

G

R

Y

L

K

K

S

A

A

E

V

F

S

E

E

I

V

S

V

L
x
R

V

T

K

A

N

E

M

I

L

I

K

N

E

Y

A

A

S

A

T

E

F

E

P

G

F

L

R

R

M

M

D

E

G

G

K

E

I

V

L

L

P

E

-

G

-

S

-

F

-

E

S

A

M

A

T

S

D

K

G

K

K

K

E

I

N

A

Q

V

V

V

Y

R

R

R

I

E

P

P

I

V

G

G

V

L

V

V

G

L

V

A

I

I

S

S

P

P

F
|
F

N
|
N

F
x
Y

P

P

F

V

F

N

L

L

S

A

M

G

K

S

S

K

I

I

A

A

P

P

A

A

L

L

A

I

T

A

G

G

N

N

G

V

V

I

V

A

V

F

K
|
K

P

P

H
x
P

E
x
T

H

Q

T

G

V

S

I

I

T

S

G

G

G

-

T

L

M

L

I

L

A

A

K

E

I

A

F

F

E

A

E

E

A

A

G

G

L

L

P

P

Q

A

G

G

L

V

L

F

N

N

I

T

V

I

T

T

T

G

E

R

I
x
G

S

S

E

E

I

I

G
|
G

D
|
D

A

Y

F

I

V

V

E

E

H

H

P

Q

I

A

P

V

Q

N

S

F

I

I

S

N

F
|
F

T

T

G

G

S
|
S

T

T

A

G

I
|
I

G

G

R

E

H

R

I

I

G

G

S

K

I

M

A

A

G

G

R

-

E

-

L

M

K

R

D

P

V

I

H

M

L

L

E
x
A

L

L

G

G

N

K

S

D

G

S

L

A

I

I

V

V

L

L

D

E

D

D

A

A

D

D

I

L

D

E

L

L

A

T

V

A

S

K

A

N

A

I

I

I

F

A

S

G

R

A

F

F

T

G

H

Y

Q

S

G

G

Q

Q

I
x
R

C
|
C

M
x
T

S

A

A

V

N

K

R

R

I

V

I

L

I

V

H

M

E

E

D

S

V

V

Y

A

D

D

T

E

F

L

V

V

E

E

K

K

Y

I

V

R

A

E

K

K

V

V

N

L

E

A

L

L

S

T

C

I

G

G

D

N

P

P

C

E

D

D

T

A

T

D

I

I

I

T

G

-

P

P

L

L

I

I

N

D

E

T

K
|
K

Q
x
S

V

A

E

D

N
x
Y

T

V

K

E

Q

G

I

L

I

I

E

N

A

D

G

A

I

N

N

D

E

K

G

G

A

A

D

T

P

A

L

L

V

T

H

E

G

I

Q

K

V

R

R

E

G

G

N

N

V

L

V

I

E

C

P

P

V

I

V

L

F

F

G

D

N

K

V

V

T

T

K

T

N

D

M

M

T

R

V

L

A

A

K

W

E

E

E
|
E

M

P

F

F

A

G

P

P

V

V

V

L

S

P

L

I

F

I

K

R

A

V

S

T

S

S

E

V

E

E

I

A

L

I

D

E

I

I

V

S

N

N

D

K

T

S

S

E

Y

Y

G

G

L

L

S

Q

G

A

A

S

V

I

H

F

T

T

Q

N

N

D

I

F

E

P

R

R

G

A

A

F

Q

G

L

I

A

A

K

E

Q

Q

M

L

E

E

T

V

G

G

M

T

I

V

H

H

I

I

N

N

D

N

G

K

T

T

I
x
Q

N
x
R

D

G

E

T

P

D

N

N

V

F

A

P

F

F

G

L

G

G

M

A

K

K

N

K

S

S

G

G

V

A

G

G

R

I

L
x
Q

N

G

G

V

E

K

W

Y

S

S

L

I

D

E

A

A

F

M

T

T

T

V

K

K

W

S

I

V

active site: N153 (= N154), K176 (= K177), A249 (≠ E253), C283 (= C287), E376 (= E381), Q454 (≠ L459)
binding glyceraldehyde-3-phosphate: R102 (≠ L108), Y154 (≠ F155), R282 (≠ I286), C283 (= C287), T284 (≠ M288), Q435 (≠ I440), R436 (≠ N441)
binding nadp nicotinamide-adenine-dinucleotide phosphate: F152 (= F153), K176 (= K177), P178 (≠ H179), T179 (≠ E180), G209 (≠ I211), G213 (= G215), D214 (= D216), F227 (= F229), S230 (= S232), I233 (= I235), K328 (= K333), S329 (≠ Q334), Y332 (≠ N337)

1qi1B Ternary complex of an NADP dependent aldehyde dehydrogenase (see paper)
35% identity, 95% coverage: 11:474/486 of query aligns to 7:469/474 of 1qi1B

query
sites
1qi1B

Y

Y

I

V

D

N

G

G

Q

E

W

W

K

K

E

L

G

-

N

-

S

S

Q

E

L

N

S

E

M

I

K

K

N

I

Q

Y

N

E

P

P

Y

A

N

S

Q

G

E

A

T

E

L

L

T

G

T

S

Y

V

Q

P

A

A

A

M

S

S

K

T

T

E

D

E

I

V

D

D

H

Y

A

V

Y

Y

Q

A

V

S

A

A

Q

K

K

K

A

A

Q

Q

K

P

K

A

W

W

Q

R

Q

A

Q

L

N

S

P

Y

T

I

F

E

Q

R

R

A

G

A

I

Y

F

L

E

H

Q

K

A

V

V

A

H

D

V

I

I

L

E

M

D

R

H

D

H

K

E

E

A

K

I

I

V

G

E

A

V

I

I

L

N

S

K

K

E

E

I

V

G

A

G

K

T

G

R

Y

L

K

K

S

A

A

E

V

F

S

E

E

I

V

S

V

L

R

V

T

K

A

N

E

M

I

L

I

K

N

E

Y

A

A

S

A

T

E

F

E

P

G

F

L

R

R

M

M

D

E

G

G

K

E

I

V

L

L

P

E

-

G

-

S

-

F

-

E

S

A

M

A

T

S

D

K

G

K

K

K

E

I

N

A

Q

V

V

V

Y

R

R

R

I

E

P

P

I

V

G

G

V

L

V

V

G

L

V

A

I

I

S

S

P
|
P

F
|
F

N
|
N

F
x
Y

P

P

F

V

F

N

L
|
L

S

A

M

G

K

S

S

K

I

I

A

A

P

P

A

A

L

L

A

I

T

A

G

G

N

N

G

V

V

I

V

A

V

F

K
|
K

P

P

H
x
P

E
x
T

H

Q

T

G

V

S

I

I

T

S

G

G

G

-

T

L

M

L

I

L

A

A

K

E

I

A

F

F

E

A

E

E

A

A

G

G

L

L

P

P

Q

A

G

G

L

V

L

F

N

N

I

T

V

I

T

T

T

G

E

R

I
x
G

S

S

E

E

I

I

G
|
G

D

D

A

Y

F

I

V

V

E

E

H

H

P

Q

I

A

P

V

Q

N

S

F

I

I

S

N

F

F

T

T

G
|
G

S
|
S

T

T

A

G

I
|
I

G

G

R

E

H

R

I

I

G

G

S

K

I

M

A

A

G

G

R

-

E

-

L

M

K

R

D

P

V

I

H

M

L

L

E
|
E

L
|
L

G

G

N

K

S

D

G

S

L

A

I

I

V

V

L

L

D

E

D

D

A

A

D

D

I

L

D

E

L

L

A

T

V

A

S

K

A

N

A

I

I

I

F

A

S

G

R

A

F

F

T

G

H

Y

Q

S

G

G

Q

Q

I
x
R

C
x
S

M
x
T

S

A

A

V

N

K

R

R

I

V

I

L

I

V

H

M

E

E

D

S

V

V

Y

A

D

D

T

E

F

L

V

V

E

E

K

K

Y

I

V

R

A

E

K

K

V

V

N

L

E

A

L

L

S

T

C

I

G

G

D

N

P

P

C

E

D

D

T

A

T

D

I

I

I

T

G

-

P

P

L

L

I

I

N

D

E

T

K

K

Q

S

V

A

E

D

N

Y

T

V

K

E

Q

G

I

L

I

I

E

N

A

D

G

A

I

N

N

D

E

K

G

G

A

A

D

T

P

A

L

L

V

T

H

E

G

I

Q

K

V

R

R

E

G

G

N

N

V

L

V

I

E

C

P

P

V

I

V

L

F

F

G

D

N

K

V

V

T

T

K

T

N

D

M

M

T

R

V

L

A

A

K

W

E

E

E
|
E

M

P

F

F

A

G

P

P

V

V

V

L

S

P

L

I

F

I

K

R

A

V

S

T

S

S

E

V

E

E

I

A

L

I

D

E

I

I

V

S

N

N

D

K

T

S

S

E

Y

Y

G

G

L

L

S

Q

G

A

A

S

V

I

H

F

T

T

Q

N

N

D

I

F

E

P

R

R

G

A

A

F

Q

G

L

I

A

A

K

E

Q

Q

M

L

E

E

T

V

G

G

M

T

I

V

H

H

I

I

N

N

D

N

G

K

T

T

I

Q

N
x
R

D

G

E

T

P

D

N

N

V

F

A

P

F

F

G

L

G

G

M

A

K

K

N

K

S

S

G

G

V

A

G

G

R

I

L
x
Q

N

G

G

V

E

K

W

Y

S

S

L

I

D

E

A

A

F

M

T

T

T

V

K

K

W

S

I

V

active site: N153 (= N154), K176 (= K177), E249 (= E253), S283 (≠ C287), E376 (= E381), Q454 (≠ L459)
binding sn-glycerol-3-phosphate: Y154 (≠ F155), R282 (≠ I286), S283 (≠ C287), T284 (≠ M288), R436 (≠ N441)
binding nadp nicotinamide-adenine-dinucleotide phosphate: P151 (= P152), F152 (= F153), N153 (= N154), L158 (= L159), K176 (= K177), P178 (≠ H179), T179 (≠ E180), G209 (≠ I211), G213 (= G215), G229 (= G231), S230 (= S232), I233 (= I235), E249 (= E253), L250 (= L254), S283 (≠ C287)

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)
35% identity, 97% coverage: 11:481/486 of query aligns to 35:510/512 of P47895

query
sites
P47895

Y

F

I

I

D

N

G

N

Q

E

W

W

K

H

E

E

G

S

N

K

S

S

Q

G

L

K

S

K

M

F

K

A

N

T

Q

C

N

N

P

P

Y

S

N

T

Q

R

E

E

T

Q

L

I

T

C

T

E

Y

V

Q

E

A

E

A

G

S

D

K

K

T

P

D

D

I

V

D

D

H

K

A

A

Y

V

Q

E

V

A

A

A

Q

Q

K

V

A

A

Q

F

K

Q

K

R

-

G

-

S

-

P

W

W

Q
x
R

Q

R

Q

L

N

D

P

A

T

L

F

S

Q

R

R

G

G

R

I

L

F

L

E

H

Q

Q

A

L

V

A

H

D

V

L

I

V

E

E

D

R

H

D

H

R

E

A

A

T

I

L

V

A

E

A

V

L

I

E

N

T

K

M

E

D

I

T

G

G

G

K

T

P

R

F

L

L

K

H

A

A

E

F

F

F

-

I

E

D

I

L

S

E

L

G

V

C

K

I

N

R

M

T

L

L

K

R

E

Y

A

F

S

A

T

G

F

W

P

A

F

D

R

K

M

I

D

Q

G

G

K

K

I

T

L

I

P

P

S

T

M

-

T

D

D

D

G

N

K

V

E

V

N

C

Q

F

V

T

Y

R

R

H

I

E

P

P

I

I

G

G

V

V

V

C

G

G

V

A

I

I

S

T

P

P

F

W

N

N

F

F

P

P

F

L

L

M

S

L

M

V

K

W

S

K

I

L

A

A

P

P

A

A

L

L

A

C

T

C

G

G

N

N

G

T

V

M

V

V

V

L

K
|
K

P

P

H

A

E
|
E

H

Q

T

T

V

P

I

L

T

T

G

A

G

-

T

L

M

Y

I

L

A

G

K

S

I

L

F

I

E

K

E

E

A

A

G

G

L

F

P

P

Q

P

G

G

L

V

N

N

I

I

V

V

T

P

T

G

E

F

I

G

S

P

E

T

I

V

G

G

D

A

A

A

F

I

V

S

E

S

H

H

P

P

I

Q

P

I

Q

N

S

K

I

I

S

A

F

F

T

T

G
|
G

S
|
S

T
|
T

A
x
E

I
x
V

G
|
G

R

K

H

L

I

V

G

K

S

E

I

A

A

A

G

S

R

R

E

S

-

N

L

L

K

K

D

R

V

V

H

T

L

L

E

E

L

L

G

G

N

K

S

N

G

P

L

C

I

I

V

V

L

C

D

A

D

D

A

A

D

D

I

L

D

D

L

L

A

A

V

V

S

E

A

C

A

A

I

H

F

Q

S

G

R

V

F

F

T

F

H

N

Q

Q

G

G

Q

Q

I

C

C

C

M

T

S

A

A

A

N

S

R

R

I

V

I

F

I

V

H

E

E

E

D

Q

V

V

Y

Y

D

S

T

E

F

F

V

V

E

R

K

R

Y

S

V

V

A

E

K

Y

V

A

N

K

E

K

L

R

S

P

C

V

G

G

D

D

P

P

C

F

D

D

D

V

T

K

T

T

I

E

I

Q

G

G

P

P

L

Q

I

I

N

D

E

Q

K

K

Q
|
Q

V

F

E

D

N

K

T

I

K

L

Q

E

I

L

I

I

E

E

A

S

G

G

I

K

N

K

E

E

G

G

A

A

D

K

P

L

L

E

V

C

H

G

G

G

Q

S

V

A

-

M

-

E

-

D

R

K

G

G

N

L

V

F

V

I

E

K

P

P

V

T

V

V

F

F

G

S

N

E

V

V

T

T

K

D

N

N

M

M

T

R

V

I

A

A

K

K

E

E

E
|
E

M

I

F

F

A

G

P

P

V

V

V

Q

S

P

L

I

F

L

K

K

A

F

S

K

S

S

E

I

E

E

I

V

L

I

D

K

I

R

V

A

N

N

D

S

T

T

S

D

Y

Y

G

G

L

L

S

T

G

A

A

A

V

V

H

F

T

T

Q

K

N

N

I

L

E

D

R

K

G

A

A

L

Q

K

L

L

A

A

K

S

Q

A

M

L

E

E

T

S

G

G

M

T

I

V

H

W

I

I

N

N

-

C

-

Y

D

N

G

A

T

L

I

Y

N

A

D

Q

E

A

P

P

N

-

V

-

A

-

F

F

G

G

M

F

K

K

N

M

S

S

G

G

V

N

G

G

R

R

L

E

N

L

G

G

E

E

W

Y

S
x
A

L

L

D

A

A

E

F

Y

T

T

T

E

T

V

K

K

W

T

I

V

S

T

I

I

Q

K

H

L

N

G

R

D

K

K

R89 (≠ Q62) to C: in MCOP8; does not affect ALDH1A3 expression; results in strongly reduced protein levels; dbSNP:rs397514652
K204 (= K177) binding NAD(+)
E207 (= E180) binding NAD(+)
GSTEVG 257:262 (≠ GSTAIG 231:236) binding NAD(+)
Q361 (= Q334) binding NAD(+)
E411 (= E381) binding NAD(+)
A493 (≠ S464) 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

7qk9A Crystal structure of the aldh1a3-atp complex (see paper)
35% identity, 96% coverage: 11:477/486 of query aligns to 16:487/489 of 7qk9A

query
sites
7qk9A

Y

F

I

I

D

N

G

N

Q

E

W

W

K

H

E

E

G

S

N

K

S

S

Q

G

L

K

S

K

M

F

K

A

N

T

Q

C

N

N

P

P

Y

S

N

T

Q

R

E

E

T

Q

L

I

T

C

T

E

Y

V

Q

E

A

E

A

G

S

D

K

K

T

P

D

D

I

V

D

D

H

K

A

A

Y

V

Q

E

V

A

A

A

Q

Q

K

V

A

A

Q

F

K

Q

K

R

-

G

-

S

-

P

W

W

Q

R

Q

L

N

D

P

A

T

L

F

S

Q

R

R

G

G

R

I

L

F

L

E

H

Q

Q

A

L

V

A

H

D

V

L

I

V

E

E

D

R

H

D

H

R

E

A

A

T

I

L

V

A

E

A

V

L

I

E

N

T

K

M

E

D

I

T

G

G

G

K

T

P

R

F

L

L

K

H

A

A

E

F

F

F

-

I

E

D

I

L

S

E

L

G

V

C

K

I

N

R

M

T

L

L

K

R

E

Y

A

F

S

A

T

G

F

W

P

A

F

D

R

K

M

I

D

Q

G

G

K

K

I

T

L

I

P

P

S

T

M

-

T

D

D

D

G

N

K

V

E

V

N

C

Q

F

V

T

Y

R

R

H

I

E

P

P

I

I

G

G

V

V

V

C

G

G

V

A

I
|
I

S
x
T

P
|
P

F
x
W

N

N

F

F

P

P

F

L

L

M

S

L

M

V

K

W

S

K

I

L

A

A

P

P

A

A

L

L

A

C

T

C

G

G

N

N

G

T

V

M

V

V

V

L

K
|
K

P

P

H

A

E
|
E

H

Q

T

T

V

P

I

L

T

T

G

A

G

-

T

L

M

Y

I

L

A

G

K

S

I

L

F

I

E

K

E

E

A

A

G

G

L

F

P

P

Q

P

G

G

L

V

N

N

I

I

V

V

T

P

T

G

E

F

I
x
G

S

P

E

T

I

V

G
|
G

D

A

A

A

F

I

V

S

E

S

H

H

P

P

I

Q

P

I

Q

N

S

K

I

I

S

A

F
|
F

T

T

G

G

S
|
S

T

T

A

E

I
x
V

G

G

R

K

H

L

I

V

G

K

S

E

I

A

A

A

G

S

R

R

E

S

-

N

L

L

K

K

D

R

V

V

H

T

L

L

E

E

L

L

G

G

N

K

S

N

G

P

L

C

I

I

V

V

L

C

D

A

D

D

A

A

D

D

I

L

D

D

L

L

A

A

V

V

S

E

A

C

A

A

I

H

F

Q

S

G

R

V

F

F

T

F

H

N

Q

Q

G

G

Q

Q

I

C

C

C

M

T

S

A

A

A

N

S

R

R

I

V

I

F

I

V

H

E

E

E

D

Q

V

V

Y

Y

D

S

T

E

F

F

V

V

E

R

K

R

Y

S

V

V

A

E

K

Y

V

A

N

K

E

K

L

R

S

P

C

V

G

G

D

D

P

P

C

F

D

D

D

V

T

K

T

T

I

E

I

Q

G

G

P

P

L

Q

I

I

N

D

E

Q

K

K

Q

Q

V

F

E

D

N

K

T

I

K

L

Q

E

I

L

I

I

E

E

A

S

G

G

I

K

N

K

E

E

G

G

A

A

D

K

P

L

L

E

V

C

H

G

G

G

Q

S

V

A

-

M

-

E

-

D

R

K

G

G

N

L

V

F

V

I

E

K

P

P

V

T

V

V

F

F

G

S

N

E

V

V

T

T

K

D

N

N

M

M

T

R

V

I

A

A

K

K

E

E

M

I

F

F

A

G

P

P

V

V

V

Q

S

P

L

I

F

L

K

K

A

F

S

K

S

S

E

I

E

E

I

V

L

I

D

K

I

R

V

A

N

N

D

S

T

T

S

D

Y

Y

G

G

L

L

S

T

G

A

A

A

V

V

H

F

T

T

Q

K

N

N

I

L

E

D

R

K

G

A

A

L

Q

K

L

L

A

A

K

S

Q

A

M

L

E

E

T

S

G

G

M

T

I

V

H

W

I

I

N

N

-

C

-

Y

D

N

G

A

T

L

I

Y

N

A

D

Q

E

A

P

P

N

-

V

-

A

-

F

F

G

G

M

F

K

K

N

M

S

S

G

G

V

N

G

G

R

R

L

E

N

L

G

G

E

E

W

Y

S

A

L

L

D

A

A

E

F

Y

T

T

T

E

T

V

K

K

W

T

I

V

S

T

I

I

Q

K

binding adenosine-5'-triphosphate: I158 (= I150), T159 (≠ S151), P160 (= P152), W161 (≠ F153), K185 (= K177), E188 (= E180), G218 (≠ I211), G222 (= G215), F236 (= F229), S239 (= S232), V242 (≠ I235)

7a6qB Crystal structure of human aldehyde dehydrogenase 1a3 in complex with selective nr6 inhibitor compound (see paper)
35% identity, 96% coverage: 11:477/486 of query aligns to 17:488/489 of 7a6qB

query
sites
7a6qB

Y

F

I

I

D

N

G

N

Q

E

W

W

K

H

E

E

G

S

N

K

S

S

Q

G

L

K

S

K

M

F

K
x
A

N
x
T

Q
x
C

N

N

P
|
P

Y

S

N

T

Q

R

E

E

T

Q

L

I

T

C

T

E

Y

V

Q

E

A

E

A

G

S

D

K

K

T

P

D

D

I

V

D

D

H

K

A

A

Y

V

Q

E

V

A

A

A

Q

Q

K

V

A

A

Q

F

K

Q

K

R

-

G

-

S

-

P

W

W

Q

R

Q

L

N

D

P

A

T

L

F

S

Q

R

R

G

G

R

I

L

F

L

E

H

Q

Q

A

L

V

A

H

D

V

L

I

V

E

E

D

R

H

D

H

R

E

A

A

T

I

L

V

A

E

A

V

L

I

E

N

T

K

M

E
x
D

I

T

G

G

G

K

T

P

R

F

L

L

K

H

A

A

E

F

F

F

-

I

E

D

I

L

S

E

L
x
G

V

C

K

I

N

R

M

T

L

L

K

R

E

Y

A

F

S

A

T

G

F

W

P

A

F

D

R

K

M

I

D

Q

G

G

K

K

I

T

L

I

P

P

S

T

M

-

T
x
D

D

D

G
x
N

K

V

E

V

N

C

Q

F

V

T

Y

R

R

H

I

E

P

P

I

I

G

G

V

V

V

C

G

G

V

A

I
|
I

S

T

P

P

F
x
W

N
|
N

F

F

P

P

F

L

L

M

S

L

M

V

K

W

S

K

I

L

A

A

P

P

A

A

L

L

A

C

T

C

G

G

N

N

G

T

V

M

V

V

V

L

K
|
K

P

P

H

A

E
|
E

H
x
Q

T

T

V

P

I

L

T

T

G

A

G

-

T

L

M

Y

I

L

A

G

K

S

I

L

F

I

E

K

E

E

A

A

G

G

L

F

P

P

Q

P

G

G

L

V

N

N

I

I

V

V

T

P

T

G

E
x
F

I
x
G

S

P

E

T

I

V

G
|
G

D

A

A

A

F

I

V

S

E

S

H

H

P

P

I

Q

P

I

Q

N

S

K

I

I

S

A

F

F

T

T

G

G

S
|
S

T

T

A

E

I
x
V

G

G

R

K

H

L

I

V

G

K

S

E

I

A

A

A

G

S

R

R

E

S

-

N

L

L

K

K

D

R

V

V

H

T

L

L

E
|
E

L

L

G

G

N

K

S

N

G

P

L

C

I

I

V

V

L

C

D

A

D

D

A

A

D

D

I

L

D

D

L

L

A

A

V

V

S

E

A

C

A

A

I

H

F

Q

S

G

R

V

F

F

T

F

H

N

Q

Q

G

G

Q

Q

I

C

C
|
C

M

T

S

A

A

A

N

S

R

R

I

V

I

F

I

V

H

E

E

E

D

Q

V

V

Y

Y

D

S

T

E

F

F

V

V

E

R

K

R

Y

S

V

V

A

E

K

Y

V

A

N

K

E

K

L

R

S

P

C

V

G

G

D

D

P

P

C

F

D

D

D

V

T

K

T

T

I

E

I

Q

G

G

P

P

L

Q

I
|
I

N
x
D

E

Q

K
|
K

Q

Q

V

F

E

D

N

K

T

I

K

L

Q

E

I

L

I

I

E

E

A

S

G

G

I

K

N

K

E

E

G

G

A

A

D

K

P

L

L

E

V

C

H

G

G

G

Q

S

V

A

-

M

-

E

-

D

R

K

G

G

N

L

V

F

V

I

E

K

P

P

V

T

V

V

F

F

G

S

N

E

V

V

T

T

K

D

N

N

M

M

T

R

V

I

A

A

K

K

E

E

M

I

F

F

A

G

P

P

V

V

V

Q

S

P

L

I

F

L

K

K

A

F

S

K

S

S

E

I

E

E

I

V

L

I

D

K

I

R

V

A

N

N

D

S

T

T

S

D

Y

Y

G

G

L

L

S

T

G

A

A

A

V

V

H

F

T

T

Q

K

N

N

I

L

E

D

R

K

G

A

A

L

Q

K

L

L

A

A

K

S

Q

A

M

L

E

E

T

S

G

G

M

T

I

V

H

W

I

I

N

N

-

C

-

Y

D
x
N

G

A

T
x
L

I

Y

N
x
A

D

Q

E

A

P

P

N

-

V

-

A

-

F

F

G

G

M

F

K

K

N

M

S

S

G

G

V

N

G

G

R

R

L
x
E

N

L

G

G

E

E

W

Y

S

A

L

L

D

A

A

E

F

Y

T

T

T

E

T

V

K

K

W

T

I

V

S

T

I

I

Q

K

active site: N163 (= N154), E262 (= E253), C296 (= C287), E470 (≠ L459)
binding nicotinamide-adenine-dinucleotide: I159 (= I150), W162 (≠ F153), K186 (= K177), E189 (= E180), G219 (≠ I211), G223 (= G215), S240 (= S232), V243 (≠ I235), K342 (= K333)
binding (3-oxidanylidene-3-sodiooxy-propanoyl)oxysodium: A32 (≠ K26), T33 (≠ N27), C34 (≠ Q28), P36 (= P30), D103 (≠ E94), E189 (= E180), Q190 (≠ H181), F218 (≠ E210), I339 (= I330), D340 (≠ N331)
binding 3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile: G118 (≠ L108), D141 (≠ T132), N143 (≠ G134), N451 (≠ D437), L453 (≠ T439), A455 (≠ N441)

7a6qA Crystal structure of human aldehyde dehydrogenase 1a3 in complex with selective nr6 inhibitor compound (see paper)
35% identity, 96% coverage: 11:477/486 of query aligns to 17:488/489 of 7a6qA

query
sites
7a6qA

Y

F

I

I

D

N

G

N

Q

E

W

W

K

H

E

E

G

S

N

K

S

S

Q

G

L

K

S

K

M

F

K

A

N

T

Q

C

N

N

P

P

Y

S

N

T

Q

R

E

E

T

Q

L

I

T

C

T

E

Y

V

Q

E

A

E

A

G

S

D

K

K

T

P

D

D

I

V

D

D

H

K

A

A

Y

V

Q

E

V

A

A

A

Q

Q

K

V

A

A

Q

F

K

Q

K

R

-

G

-

S

-

P

W

W

Q

R

Q

L

N

D

P

A

T

L

F

S

Q

R

R

G

G

R

I

L

F

L

E

H

Q

Q

A

L

V

A

H

D

V

L

I

V

E

E

D

R

H

D

H

R

E

A

A

T

I

L

V

A

E

A

V

L

I

E

N

T

K

M

E

D

I

T

G

G

G

K

T

P

R

F

L

L

K

H

A

A

E

F

F

F

-

I

E

D

I

L

S

E

L
x
G

V

C

K

I

N

R

M

T

L

L

K

R

E

Y

A

F

S

A

T

G

F

W

P

A

F

D

R

K

M

I

D

Q

G

G

K

K

I

T

L

I

P

P

S

T

M

-

T
x
D

D

D

G
x
N

K

V

E

V

N

C

Q

F

V

T

Y

R

R

H

I

E

P

P

I

I

G

G

V

V

V

C

G

G

V

A

I
|
I

S
x
T

P

P

F
x
W

N
|
N

F

F

P

P

F

L

L

M

S

L

M

V

K

W

S

K

I

L

A

A

P

P

A

A

L

L

A

C

T

C

G

G

N

N

G

T

V

M

V

V

V

L

K
|
K

P

P

H
x
A

E
|
E

H

Q

T

T

V

P

I

L

T

T

G

A

G

-

T

L

M

Y

I

L

A

G

K

S

I

L

F

I

E

K

E

E

A

A

G

G

L

F

P

P

Q

P

G

G

L

V

N

N

I

I

V

V

T

P

T

G

E

F

I
x
G

S

P

E

T

I

V

G
|
G

D

A

A

A

F

I

V

S

E

S

H

H

P

P

I

Q

P

I

Q

N

S

K

I

I

S

A

F

F

T

T

G

G

S
|
S

T

T

A

E

I
x
V

G

G

R

K

H

L

I

V

G

K

S

E

I

A

A

A

G

S

R

R

E

S

-

N

L

L

K

K

D

R

V

V

H

T

L

L

E
|
E

L

L

G

G

N

K

S

N

G

P

L

C

I

I

V

V

L

C

D

A

D

D

A

A

D

D

I

L

D

D

L

L

A

A

V

V

S

E

A

C

A

A

I

H

F

Q

S

G

R

V

F

F

T

F

H

N

Q

Q

G

G

Q

Q

I

C

C
|
C

M

T

S

A

A

A

N

S

R

R

I

V

I

F

I

V

H

E

E

E

D

Q

V

V

Y

Y

D

S

T

E

F

F

V

V

E

R

K

R

Y

S

V

V

A

E

K

Y

V

A

N

K

E

K

L

R

S

P

C

V

G

G

D

D

P

P

C

F

D

D

D

V

T

K

T

T

I

E

I

Q

G

G

P

P

L

Q

I

I

N

D

E

Q

K
|
K

Q

Q

V

F

E

D

N
x
K

T

I

K

L

Q

E

I

L

I

I

E

E

A

S

G

G

I

K

N

K

E

E

G

G

A

A

D

K

P

L

L

E

V

C

H

G

G

G

Q

S

V

A

-

M

-

E

-

D

R

K

G

G

N

L

V

F

V

I

E

K

P

P

V

T

V

V

F

F

G

S

N

E

V

V

T

T

K

D

N

N

M

M

T

R

V

I

A

A

K

K

E

E

M

I

F

F

A

G

P

P

V

V

V

Q

S

P

L

I

F

L

K

K

A

F

S

K

S

S

E

I

E

E

I

V

L

I

D

K

I

R

V

A

N

N

D

S

T

T

S

D

Y

Y

G

G

L

L

S

T

G

A

A

A

V

V

H

F

T

T

Q

K

N

N

I

L

E

D

R

K

G

A

A

L

Q

K

L

L

A

A

K

S

Q

A

M

L

E

E

T

S

G

G

M

T

I

V

H

W

I

I

N

N

-

C

-

Y

D
x
N

G

A

T
x
L

I
x
Y

N

A

D

Q

E

A

P

P

N

-

V

-

A

-

F

F

G

G

M

F

K

K

N

M

S

S

G

G

V

N

G

G

R

R

L
x
E

N

L

G

G

E

E

W

Y

S

A

L

L

D

A

A

E

F

Y

T

T

T

E

T

V

K

K

W

T

I

V

S

T

I

I

Q

K

active site: N163 (= N154), E262 (= E253), C296 (= C287), E470 (≠ L459)
binding nicotinamide-adenine-dinucleotide: I159 (= I150), T160 (≠ S151), W162 (≠ F153), K186 (= K177), A188 (≠ H179), E189 (= E180), G219 (≠ I211), G223 (= G215), S240 (= S232), V243 (≠ I235), K342 (= K333), K346 (≠ N337)
binding 3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile: G118 (≠ L108), D141 (≠ T132), N143 (≠ G134), N451 (≠ D437), L453 (≠ T439), Y454 (≠ I440)

5fhzA Human aldehyde dehydrogenase 1a3 complexed with NAD(+) and retinoic acid (see paper)
35% identity, 96% coverage: 11:477/486 of query aligns to 17:488/489 of 5fhzA

query
sites
5fhzA

Y

F

I

I

D

N

G

N

Q

E

W

W

K

H

E

E

G

S

N

K

S

S

Q

G

L

K

S

K

M

F

K

A

N

T

Q

C

N

N

P

P

Y

S

N

T

Q

R

E

E

T

Q

L

I

T

C

T

E

Y

V

Q

E

A

E

A

G

S

D

K

K

T

P

D

D

I

V

D

D

H

K

A

A

Y

V

Q

E

V

A

A

A

Q

Q

K

V

A

A

Q

F

K

Q

K

R

-

G

-

S

-

P

W

W

Q

R

Q

L

N

D

P

A

T

L

F

S

Q

R

R

G

G

R

I

L

F

L

E

H

Q

Q

A

L

V

A

H

D

V

L

I

V

E

E

D

R

H

D

H

R

E

A

A

T

I

L

V

A

E

A

V

L

I

E

N

T

K

M

E

D

I

T

G

G

G

K

T

P

R

F

L

L

K

H

A

A

E

F

F

F

-

I

E

D

I

L

S

E

L
x
G

V

C

K

I

N
x
R

M

T

L

L

K

R

E

Y

A

F

S

A

T

G

F

W

P

A

F

D

R

K

M

I

D

Q

G

G

K

K

I

T

L

I

P

P

S

T

M

-

T

D

D

D

G

N

K

V

E

V

N

C

Q

F

V

T

Y

R

R

H

I

E

P

P

I

I

G

G

V

V

V

C

G

G

V

A

I
|
I

S
x
T

P

P

F
x
W

N
|
N

F
|
F

P

P

F

L

L
x
M

S

L

M

V

K
x
W

S

K

I

L

A

A

P

P

A

A

L

L

A

C

T

C

G

G

N

N

G

T

V

M

V

V

V

L

K
|
K

P

P

H

A

E
|
E

H

Q

T

T

V

P

I

L

T

T

G

A

G

-

T

L

M

Y

I

L

A

G

K

S

I

L

F

I

E

K

E

E

A

A

G

G

L

F

P

P

Q

P

G

G

L

V

N

N

I

I

V

V

T

P

T

G

E

F

I
x
G

S

P

E

T

I

V

G
|
G

D

A

A

A

F

I

V

S

E

S

H

H

P

P

I

Q

P

I

Q

N

S

K

I

I

S

A

F
|
F

T

T

G
|
G

S
|
S

T
|
T

A

E

I
x
V

G

G

R

K

H

L

I

V

G

K

S

E

I

A

A

A

G

S

R

R

E

S

-

N

L

L

K

K

D

R

V

V

H

T

L

L

E
|
E

L

L

G
|
G

G

G

N

K

S

N

G

P

L

C

I

I

V

V

L

C

D

A

D

D

A

A

D

D

I

L

D

D

L

L

A

A

V

V

S

E

A

C

A

A

I

H

F

Q

S

G

R

V

F

F

T

F

H

N

Q

Q

G

G

Q

Q

I
x
C

C
|
C

M

T

S

A

A

A

N

S

R

R

I

V

I

F

I

V

H

E

E

E

D

Q

V

V

Y

Y

D

S

T

E

F

F

V

V

E

R

K

R

Y

S

V

V

A

E

K

Y

V

A

N

K

E

K

L

R

S

P

C

V

G

G

D

D

P

P

C

F

D

D

D

V

T

K

T

T

I

E

I

Q

G

G

P

P

L

Q

I

I

N

D

E

Q

K

K

Q
|
Q

V

F

E

D

N

K

T

I

K

L

Q

E

I

L

I

I

E

E

A

S

G

G

I

K

N

K

E

E

G

G

A

A

D

K

P

L

L

E

V

C

H

G

G

G

Q

S

V

A

-

M

-

E

-

D

R

K

G

G

N

L

V

F

V

I

E

K

P

P

V

T

V

V

F

F

G

S

N

E

V

V

T

T

K

D

N

N

M

M

T

R

V

I

A

A

K

K

E

E

E
|
E

M

I

F

F

A

G

P

P

V

V

V

Q

S

P

L

I

F

L

K

K

A

F

S

K

S

S

E

I

E

E

I

V

L

I

D

K

I

R

V

A

N

N

D

S

T

T

S

D

Y

Y

G

G

L

L

S

T

G

A

A

A

V

V

H

F

T

T

Q

K

N

N

I

L

E

D

R

K

G

A

A

L

Q

K

L

L

A

A

K

S

Q

A

M

L

E

E

T

S

G

G

M

T

I

V

H

W

I

I

N

N

-

C

-

Y

D

N

G

A

T
x
L

I

Y

N

A

D

Q

E

A

P

P

N

-

V

-

A

-

F

F

G

G

M

F

K

K

N

M

S

S

G

G

V

N

G

G

R

R

L
x
E

N

L

G

G

E

E

W

Y

S

A

L

L

D

A

A

E

F

Y

T

T

T

E

T

V

K

K

W

T

I

V

S

T

I

I

Q

K

active site: N163 (= N154), K186 (= K177), E262 (= E253), C296 (= C287), E393 (= E381), E470 (≠ L459)
binding nicotinamide-adenine-dinucleotide: I159 (= I150), T160 (≠ S151), W162 (≠ F153), K186 (= K177), E189 (= E180), G219 (≠ I211), G223 (= G215), F237 (= F229), G239 (= G231), S240 (= S232), T241 (= T233), V243 (≠ I235), G264 (= G255), Q343 (= Q334), E393 (= E381)
binding retinoic acid: G118 (≠ L108), R121 (≠ N111), F164 (= F155), M168 (≠ L159), W171 (≠ K162), C295 (≠ I286), C296 (= C287), L453 (≠ T439)

6tryA Crystal structure of human aldehyde dehydrogenase 1a3 in complex with mf13 inhibitor compound (see paper)
35% identity, 96% coverage: 11:477/486 of query aligns to 10:476/478 of 6tryA

query
sites
6tryA

Y

F

I

I

D

N

G

N

Q

E

W

W

K

H

E

E

G

S

N

K

S

S

Q

G

L

K

S

K

M

F

K

A

N

T

Q

C

N

N

P

P

Y

S

N

T

Q

R

E

E

T

Q

L

I

T

C

T

E

Y

V

Q

E

A

E

A

G

S

D

K

K

T

P

D

D

I

V

D

D

H

K

A

A

Y

V

Q

E

V

A

A

A

Q

Q

K

V

A

A

Q

F

K

Q

K

R

-

G

-

S

-

P

W

W

Q

R

Q

L

N

D

P

A

T

L

F

S

Q

R

R

G

G

R

I

L

F

L

E

H

Q

Q

A

L

V

A

H

D

V

L

I

V

E

E

D

R

H

D

H

R

E

A

A

T

I

L

V

A

E

A

V

L

I

E

N

T

K

M

E

D

I

T

G

G

G

K

T

P

R

F

L

L

K

H

A

A

E

F

F

F

-
x
I

E

D

I

L

S

E

L
x
G

V

C

K

I

N

R

M
x
T

L

L

K

R

E

Y

A

F

S

A

T

G

F

W

P

A

F

D

R

K

M

I

D

Q

G

G

K

K

I

T

L

I

P

P

S

T

M

-

T

D

D

D

G

N

K

V

E

V

N

C

Q

F

V

T

Y

R

R

H

I

E

P

P

I

I

G

G

V

V

V

C

G

G

V

A

I
|
I

S
x
T

P

P

F
x
W

N
|
N

F

F

P

P

F

L

F
x
L

L

M

S

L

M

V

K

W

S

K

I

L

A

A

P

P

A

A

L

L

A

C

T

C

G

G

N

N

G

T

V

M

V

V

V

L

K
|
K

P

P

H
x
A

E
|
E

H

Q

T

T

V

P

I

L

T

T

G

A

G

-

T

L

M

Y

I

L

A

G

K

S

I

L

F

I

E

K

E

E

A

A

G

G

L

F

P

P

Q

P

G

G

L

V

N

N

I

I

V

V

T

P

T

G

E

F

I
x
G

S

P

E

T

I

V

G
|
G

D
x
A

A

A

F

I

V

S

E

S

H

H

P

P

I

Q

P

I

Q

N

S

K

I

I

S

A

F
|
F

T

T

G
|
G

S
|
S

T

T

A

E

I
x
V

G

G

R

K

H

L

I

V

G

K

S

E

I

A

A

A

G

S

R

R

E

S

-

N

L

L

K

K

D

R

V

V

H

T

L

L

E
|
E

L

L

G

G

N

K

S

N

G

P

L

C

I

I

V

V

L

C

D

A

D

D

A

A

D

D

I

L

D

D

L

L

A

A

V

V

S

E

A

C

A

A

I

H

F

Q

S

G

R

V

F

F

T

F

H

N

Q

Q

G

G

Q

Q

I
x
C

C
|
C

M

T

S

A

A

A

N

S

R

R

I

V

I

F

I

V

H

E

E

E

D

Q

V

V

Y

Y

D

S

T

E

F

F

V

V

E

R

K

R

Y

S

V

V

A

E

K

Y

V

A

N

K

E

K

L

R

S

P

C

V

G

G

D

D

P

P

C

F

D

D

D

V

T

K

T

T

I

E

I

Q

G

G

P

P

L

Q

I

I

N

D

E

Q

K
|
K

Q

Q

V

F

E

D

N

K

T

I

K

L

Q

E

I

L

I

I

E

E

A

S

G

G

I

K

N

K

E

E

G

G

A

A

D

K

P

L

L

E

V

C

H

G

G

G

Q

S

V

A

R

M

G

-

N

-

V

F

V

I

E

K

P

P

V

T

V

V

F

F

G

S

N

E

V

V

T

T

K

D

N

N

M

M

T

R

V

I

A

A

K

K

E

E

M

I

F

F

A

G

P

P

V

V

V

Q

S

P

L

I

F

L

K

K

A

F

S

K

S

S

E

I

E

E

I

V

L

I

D

K

I

R

V

A

N

N

D

S

T

T

S

D

Y

Y

G

G

L

L

S

T

G

A

A

A

V

V

H

F

T

T

Q

K

N

N

I

L

E

D

R

K

G

A

A

L

Q

K

L

L

A

A

K

S

Q

A

M

L

E

E

T

S

G

G

M

T

I

V

H

W

I

I

N

N

-

C

-

Y

D

N

G

A

T
x
L

I

Y

N
x
A

D

Q

E

A

P

P

N

-

V

-

A

-

F

F

G

G

M

F

K

K

N

M

S

S

G

G

V

N

G

G

R

R

L
x
E

N

L

G

G

E

E

W

Y

S

A

L

L

D

A

A

E

F

Y

T

T

T

E

T

V

K

K

W

T

I

V

S

T

I

I

Q

K

active site: N156 (= N154), E255 (= E253), C289 (= C287), E458 (≠ L459)
binding nicotinamide-adenine-dinucleotide: I152 (= I150), T153 (≠ S151), W155 (≠ F153), K179 (= K177), A181 (≠ H179), E182 (= E180), G212 (≠ I211), G216 (= G215), A217 (≠ D216), F230 (= F229), G232 (= G231), S233 (= S232), V236 (≠ I235), K335 (= K333)
binding 8-(4-chlorophenyl)-2-phenyl-imidazo[1,2-a]pyridine: I107 (vs. gap), G111 (≠ L108), T115 (≠ M112), L160 (≠ F158), C288 (≠ I286), L441 (≠ T439), A443 (≠ N441)

6te5B Crystal structure of human aldehyde dehydrogenase 1a3 in complex with lq43 inhibitor compound (see paper)
35% identity, 96% coverage: 11:477/486 of query aligns to 11:477/479 of 6te5B

query
sites
6te5B

Y

F

I

I

D

N

G

N

Q

E

W

W

K

H

E

E

G

S

N

K

S

S

Q

G

L

K

S

K

M

F

K

A

N

T

Q

C

N

N

P

P

Y

S

N

T

Q

R

E

E

T

Q

L

I

T

C

T

E

Y

V

Q

E

A

E

A

G

S

D

K

K

T

P

D

D

I

V

D

D

H

K

A

A

Y

V

Q

E

V

A

A

A

Q

Q

K

V

A

A

Q

F

K

Q

K

R

-

G

-

S

-

P

W

W

Q

R

Q

L

N

D

P

A

T

L

F

S

Q

R

R

G

G

R

I

L

F

L

E

H

Q

Q

A

L

V

A

H

D

V

L

I

V

E

E

D

R

H

D

H

R

E

A

A

T

I

L

V

A

E

A

V

L

I

E

N

T

K

M

E

D

I

T

G

G

G

K

T

P

R

F

L

L

K

H

A

A

E

F

F

F

-

I

E

D

I

L

S
x
E

L
x
G

V

C

K

I

N

R

M
x
T

L

L

K

R

E

Y

A

F

S

A

T

G

F

W

P

A

F

D

R

K

M

I

D

Q

G

G

K

K

I

T

L

I

P

P

S

T

M

-

T

D

D

D

G

N

K

V

E

V

N

C

Q

F

V

T

Y

R

R

H

I

E

P

P

I

I

G

G

V

V

V

C

G

G

V

A

I
|
I

S
x
T

P

P

F
x
W

N
|
N

F

F

P

P

F

L

L

M

S

L

M

V

K

W

S

K

I

L

A

A

P

P

A

A

L

L

A

C

T

C

G

G

N

N

G

T

V

M

V

V

V

L

K
|
K

P

P

H

A

E
|
E

H

Q

T

T

V

P

I

L

T

T

G

A

G

-

T

L

M

Y

I

L

A

G

K

S

I

L

F

I

E

K

E

E

A

A

G

G

L

F

P

P

Q

P

G

G

L

V

N

N

I

I

V

V

T

P

T

G

E

F

I
x
G

S

P

E

T

I

V

G

G

D

A

A

A

F

I

V

S

E

S

H

H

P

P

I

Q

P

I

Q

N

S

K

I

I

S

A

F
|
F

T

T

G

G

S
|
S

T

T

A

E

I
x
V

G

G

R

K

H

L

I

V

G

K

S

E

I

A

A

A

G

S

R

R

E

S

-

N

L

L

K

K

D

R

V

V

H

T

L

L

E
|
E

L

L

G

G

N

K

S

N

G

P

L

C

I

I

V

V

L

C

D

A

D

D

A

A

D

D

I

L

D

D

L

L

A

A

V

V

S

E

A

C

A

A

I

H

F

Q

S

G

R

V

F

F

T

F

H

N

Q

Q

G

G

Q

Q

I

C

C
|
C

M

T

S

A

A

A

N

S

R

R

I

V

I

F

I

V

H

E

E

E

D

Q

V

V

Y

Y

D

S

T

E

F

F

V

V

E

R

K

R

Y

S

V

V

A

E

K

Y

V

A

N

K

E

K

L

R

S

P

C

V

G

G

D

D

P

P

C

F

D

D

D

V

T

K

T

T

I

E

I

Q

G

G

P

P

L

Q

I

I

N

D

E

Q

K

K

Q
|
Q

V

F

E

D

N
x
K

T

I

K

L

Q

E

I

L

I

I

E

E

A

S

G

G

I

K

N

K

E

E

G

G

A

A

D

K

P

L

L

E

V

C

H

G

G

G

Q

S

V

A

R

M

G

-

N

-

V

F

V

I

E

K

P

P

V

T

V

V

F

F

G

S

N

E

V

V

T

T

K

D

N

N

M

M

T

R

V

I

A

A

K

K

E

E

M

I

F

F

A

G

P

P

V

V

V

Q

S

P

L

I

F

L

K

K

A

F

S

K

S

S

E

I

E

E

I

V

L

I

D

K

I

R

V

A

N

N

D

S

T

T

S

D

Y

Y

G

G

L

L

S

T

G

A

A

A

V

V

H

F

T

T

Q

K

N

N

I

L

E

D

R

K

G

A

A

L

Q

K

L

L

A

A

K

S

Q

A

M

L

E

E

T

S

G

G

M

T

I

V

H

W

I

I

N

N

-

C

-

Y

D

N

G

A

T
x
L

I

Y

N
x
A

D

Q

E

A

P

P

N

-

V

-

A

-

F

F

G

G

M

F

K

K

N

M

S

S

G

G

V

N

G

G

R

R

L
x
E

N

L

G

G

E

E

W

Y

S

A

L

L

D

A

A

E

F

Y

T

T

T

E

T

V

K

K

W

T

I

V

S

T

I

I

Q

K

active site: N157 (= N154), E256 (= E253), C290 (= C287), E459 (≠ L459)
binding 6-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine: E111 (≠ S107), G112 (≠ L108), T116 (≠ M112), L442 (≠ T439), A444 (≠ N441)
binding nicotinamide-adenine-dinucleotide: I153 (= I150), T154 (≠ S151), W156 (≠ F153), K180 (= K177), E183 (= E180), G213 (≠ I211), F231 (= F229), S234 (= S232), V237 (≠ I235), Q337 (= Q334), K340 (≠ N337)

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)
32% identity, 98% coverage: 2:476/486 of query aligns to 3:480/482 of P25526

query
sites
P25526

I

L

N

N

F

D

L

S

N

N

L

L

N

F

S

R

Q

Q

-

Q

-

A

Y

L

I

I

D

N

G

G

Q

E

W

W

K

L

E

D

G

A

N

N

S

N

Q

G

L

E

S

A

M

I

K

D

N

V

Q

T

N

N

P

P

Y

A

N

N

Q

G

E

D

T

K

L

L

T

G

T

S

Y

V

Q

P

A

K

A

M

S

G

K

A

T

D

D

E

I

T

D

R

H

A

A

A

Y

I

Q

D

V

A

A

A

Q

N

K

R

A

A

Q

L

K

P

K

A

W

W

Q

R

Q

A

Q

L

N

T

P

A

T

K

F

E

Q

R

R

A

G

T

I

I

F

L

E

R

Q

N

A

W

V

F

H

N

V

L

I

M

E

M

D

E

H

H

H

Q

E

D

A

D

I

L

V

A

E

R

V

L

I

M

N

T

K

L

E

E

I

Q

G

G

G

K

T

P

R

L

L

A

K

E

A

A

E

K

F

G

E

E

I

I

S

S

L

Y

V

A

K

A

N

S

M

F

L

I

K

E

E

W

A

F

S

A

T

E

F

E

P

G

F

K

R

R

M

I

D

Y

G

G

K

D

I

T

L

I

P

P

S

G

M

H

T

Q

D

A

G

D

K

K

E

R

N

L

Q

I

V

V

Y

I

R

K

I

Q

P

P

I

I

G

G

V

V

V

T

G

A

V

A

I

I

S

T

P

P

F
x
W

N
|
N

F

F

P

P

F

A

L

M

S

I

M

T

K

R

S

K

I

A

A

G

P

P

A

A

L

L

A

A

T

A

G

G

N

C

G

T

V

M

V

V

V

L

K
|
K

P
|
P

H
x
A

E
x
S

H

Q

T

T

V

P

I

F

T

S

G

A

G

-

T

L

M

A

I

L

A

A

K

E

I

L

F

A

E

I

E

R

A

A

G

G

L

V

P

P

Q

A

G

G

L

V

L

F

N

N

I

V

V

V

T

T

T

G

E

S

I

A

S

G

E

A

I

V

G

G

D

N

A

E

F

L

V

T

E

S

H

N

P

P

I

L

P

V

Q

R

S

K

I

L

S

S

F

F

T

T

G
|
G

S
|
S

T

T

A

E

I

I

G

G

R

R

H

Q

I

L

G

M

S

E

I

Q

A

C

G

A

R

K

E

D

L

I

K

K

D

K

V

V

H

S

L

L

E

E

L
|
L

G

G

N

N

S

A

G

P

L

F

I

I

V

V

L

F

D

D

A

A

D

D

I

L

D

D

L

K

A

A

V

V

S

E

A

G

A

A

I

L

F

A

S

S

R

K

F

F

T

R

H

N

Q

A

G

G

Q

Q

I

T

C

C

M

V

S

C

A

A

N

N

R

R

I

L

I

Y

I

V

H

Q

E

D

D

G

V

V

Y

Y

D

D

T

R

F

F

V

A

E

E

K

K

Y

L

V

Q

A

Q

K

A

V

V

N

S

E

K

L

L

S

H

C

I

G

G

D

D

P

G

C

L

D

D

D

N

T

G

T

V

I

T

I

I

G

G

P

P

L

L

I

I

N

D

E

E

K

K

Q

A

V

V

E

A

N

K

T

V

K

E

Q

E

I

H

I

I

E

A

A

D

G

A

I

L

N

E

E

K

G

G

A

A

D

R

P

V

L

V

V

C

H

G

G

G

Q

K

V

A

R

H

-

E

-

R

-

G

G

G

N

N

V

F

E

Q

P

P

V

T

V

I

F

L

G

V

N

D

V

V

T

P

K

A

N

N

M

A

T

K

V

V

A

S

K

K

E

E

E
|
E

M

T

F

F

A

G

P

P

V

L

V

A

S

P

L

L

F

F

K

R

A

F

S

K

S

D

E

E

E

A

E

D

I

V

L

I

D

A

I

Q

V

A

N

N

D

D

T

T

S

E

Y

F

G

G

L

L

S

A

G

A

A

Y

V

F

H

Y

T

A

Q

R

N

D

I

L

E

S

R

R

G

V

A

F

Q

R

L

V

A

G

K

E

Q

A

M

L

E

E

T

Y

G

G

M

I

I

V

H

G

I

I

N

N

D

T

G

G

T

I

I

I

N

S

D

N

E

E

P

V

N

-

V

A

A

P

F

F

G

G

M

I

K

K

N

A

S

S

G

G

V

L

G

G

R

R

L

E

N

G

G

S

E

K

W

Y

S

G

L

I

D

E

A

D

F

Y

T

L

T

E

T

I

K

K

W

Y

I

M

S

C

I

I

WN 156:157 (≠ FN 153:154) binding NADP(+)
KPAS 180:183 (≠ KPHE 177:180) binding NADP(+)
GS 233:234 (= GS 231:232) binding NADP(+)
L256 (= L254) binding NADP(+)
E386 (= E381) binding NADP(+)

3jz4A Crystal structure of e. Coli NADP dependent enzyme (see paper)
31% identity, 98% coverage: 2:476/486 of query aligns to 2:479/481 of 3jz4A

query
sites
3jz4A

I

L

N

N

F

D

L

S

N

N

L

L

N

F

S

R

Q

Q

-

Q

-

A

Y

L

I

I

D

N

G

G

Q

E

W

W

K

L

E

D

G

A

N

N

S

N

Q

G

L

E

S

A

M

I

K

D

N

V

Q

T

N

N

P

P

Y

A

N

N

Q

G

E

D

T

K

L

L

T

G

T

S

Y

V

Q

P

A

K

A

M

S

G

K

A

T

D

D

E

I

T

D

R

H

A

A

A

Y

I

Q

D

V

A

A

A

Q

N

K

R

A

A

Q

L

K

P

K

A

W

W

Q

R

Q

A

Q

L

N

T

P

A

T

K

F

E

Q

R

R

A

G

T

I

I

F

L

E

R

Q

N

A

W

V

F

H

N

V

L

I

M

E

M

D

E

H

H

H

Q

E

D

A

D

I

L

V

A

E

R

V

L

I

M

N

T

K

L

E

E

I

Q

G

G

G

K

T

P

R

L

L

A

K

E

A

A

E

K

F

G

E

E

I

I

S

S

L

Y

V

A

K

A

N

S

M

F

L

I

K

E

E

W

A

F

S

A

T

E

F

E

P

G

F

K

R

R

M

I

D

Y

G

G

K

D

I

T

L

I

P

P

S

G

M

H

T

Q

D

A

G

D

K

K

E

R

N

L

Q

I

V

V

Y

I

R

K

I

Q

P

P

I

I

G

G

V

V

V

T

G

A

V

A

I

I

S

T

P
|
P

F
x
W

N
|
N

F

F

P

P

F

A

L

M

S

I

M

T

K

R

S

K

I

A

A

G

P

P

A

A

L

L

A

A

T

A

G

G

N

C

G

T

V

M

V

V

V

L

K
|
K

P

P

H
x
A

E
x
S

H

Q

T

T

V

P

I

F

T

S

G

A

G

-

T

L

M

A

I

L

A

A

K

E

I

L

F

A

E

I

E

R

A

A

G

G

L

V

P

P

Q

A

G

G

L

V

L

F

N

N

I

V

V

V

T

T

T

G

E

S

I
x
A

S

G

E

A

I

V

G
|
G

D

N

A

E

F

L

V

T

E

S

H

N

P

P

I

L

P

V

Q

R

S

K

I

L

S

S

F

F

T

T

G
|
G

S
|
S

T

T

A

E

I
|
I

G

G

R

R

H

Q

I

L

G

M

S

E

I

Q

A

C

G

A

R

K

E

D

L

I

K

K

D

K

V

V

H

S

L

L

E
|
E

L

L

G

G

N

N

S

A

G

P

L

F

I

I

V

V

L

F

D

D

A

A

D

D

I

L

D

D

L

K

A

A

V

V

S

E

A

G

A

A

I

L

F

A

S

S

R

K

F

F

T

R

H

N

Q

A

G

G

Q

Q

I

T

C
|
C

M

V

S

C

A

A

N

N

R

R

I

L

I

Y

I

V

H

Q

E

D

D

G

V

V

Y

Y

D

D

T

R

F

F

V

A

E

E

K

K

Y

L

V

Q

A

Q

K

A

V

M

N

S

E

K

L

L

S

H

C

I

G

G

D

D

P

G

C

L

D

D

D

N

T

G

T

V

I

T

I

I

G

G

P

P

L

L

I

I

N

D

E

E

K

K

Q

A

V

V

E

A

N
x
K

T

V

K

E

Q

E

I

H

I

I

E

A

A

D

G

A

I

L

N

E

E

K

G

G

A

A

D

R

P

V

L

V

V

C

H

G

G

G

Q

K

V

A

R

H

-

E

-

R

-

G

G

G

N

N

V

F

E

Q

P

P

V

T

V

I

F

L

G

V

N

D

V

V

T

P

K

A

N

N

M

A

T

K

V

V

A

S

K

K

E

E

E
|
E

M

T

F
|
F

A

G

P

P

V

L

V

A

S

P

L

L

F

F

K

R

A

F

S

K

S

D

E

E

E

A

E

D

I

V

L

I

D

A

I

Q

V

A

N

N

D

D

T

T

S

E

Y

F

G

G

L

L

S

A

G

A

A

Y

V

F

H

Y

T

A

Q

R

N

D

I

L

E

S

R

R

G

V

A

F

Q

R

L

V

A

G

K

E

Q

A

M

L

E

E

T

Y

G

G

M

I

I

V

H

G

I

I

N

N

D

T

G

G

T

I

I

I

N

S

D

N

E

E

P

V

N

-

V

A

A

P

F

F

G

G

M

I

K

K

N

A

S

S

G

G

V

L

G

G

R

R

L
x
E

N

G

G

S

E

K

W

Y

S

G

L

I

D

E

A

D

F

Y

T

L

T

E

T

I

K

K

W

Y

I

M

S

C

I

I

active site: N156 (= N154), K179 (= K177), E254 (= E253), C288 (= C287), E385 (= E381), E462 (≠ L459)
binding nadp nicotinamide-adenine-dinucleotide phosphate: P154 (= P152), W155 (≠ F153), K179 (= K177), A181 (≠ H179), S182 (≠ E180), A212 (≠ I211), G216 (= G215), G232 (= G231), S233 (= S232), I236 (= I235), C288 (= C287), K338 (≠ N337), E385 (= E381), F387 (= F383)

6s6wA Crystal structure of human aldh1a3 in complex with 2,6- diphenylimidazo[1,2-a]pyridine (compound ga11) and NAD+ (see paper)
35% identity, 96% coverage: 11:477/486 of query aligns to 13:474/476 of 6s6wA

query
sites
6s6wA

Y

F

I

I

D

N

G

N

Q

E

W

W

K

H

E

E

G

S

N

K

S

S

Q

G

L

K

S

K

M

F

K

A

N

T

Q

C

N

N

P

P

Y

S

N

T

Q

R

E

E

T

Q

L

I

T

C

T

E

Y

V

Q

E

A

E

A

G

S

D

K

K

T

P

D

D

I

V

D

D

H

K

A

A

Y

V

Q

E

V

A

A

A

Q

Q

K

V

A

A

Q

F

K

Q

K

R

-

G

-

S

-

P

W

W

Q

R

Q

L

N

D

P

A

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active site: N159 (= N154), E258 (= E253), C292 (= C287), E456 (≠ L459)
binding 2,6-diphenylimidazo[1,2-a]pyridine: E113 (≠ S107), G114 (≠ L108), W167 (≠ K162), L439 (≠ T439), Y440 (≠ I440)
binding nicotinamide-adenine-dinucleotide: I155 (= I150), T156 (≠ S151), W158 (≠ F153), K182 (= K177), A184 (≠ H179), G215 (≠ I211), G219 (= G215), A220 (≠ D216), F233 (= F229), S236 (= S232), V239 (≠ I235), K338 (= K333)

P05091 Aldehyde dehydrogenase, mitochondrial; ALDH class 2; ALDH-E2; ALDHI; EC 1.2.1.3 from Homo sapiens (Human) (see 5 papers)
33% identity, 98% coverage: 7:481/486 of query aligns to 36:515/517 of P05091

query
sites
P05091

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E337 (= E305) to V: in dbSNP:rs1062136
E496 (= E462) to K: in allele ALDH2*3; dbSNP:rs769724893
E504 (≠ T470) to K: in AMEDS; allele ALDH2*2; drastic reduction of enzyme activity; dbSNP:rs671

Sites not aligning to the query:

9:24 SIFI-degron

Query Sequence

>WP_003466863.1 NCBI__GCF_000359605.1:WP_003466863.1
MINFLNLNSQYIDGQWKEGNSQLSMKNQNPYNQETLTTYQAASKTDIDHAYQVAQKAQKK
WQQQNPTFQRGIFEQAVHVIEDHHEAIVEVINKEIGGTRLKAEFEISLVKNMLKEASTFP
FRMDGKILPSMTDGKENQVYRIPIGVVGVISPFNFPFFLSMKSIAPALATGNGVVVKPHE
HTVITGGTMIAKIFEEAGLPQGLLNIVTTEISEIGDAFVEHPIPQSISFTGSTAIGRHIG
SIAGRELKDVHLELGGNSGLIVLDDADIDLAVSAAIFSRFTHQGQICMSANRIIIHEDVY
DTFVEKYVAKVNELSCGDPCDDTTIIGPLINEKQVENTKQIIEAGINEGADPLVHGQVRG
NVVEPVVFGNVTKNMTVAKEEMFAPVVSLFKASSEEEILDIVNDTSYGLSGAVHTQNIER
GAQLAKQMETGMIHINDGTINDEPNVAFGGMKNSGVGRLNGEWSLDAFTTTKWISIQHNR
KQFPYS

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