SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing RR42_RS27350 FitnessBrowser__Cup4G11:RR42_RS27350 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)

Q9HTJ1 NAD/NADP-dependent betaine aldehyde dehydrogenase; BADH; EC 1.2.1.8 from Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1) (see 2 papers)
39% identity, 99% coverage: 3:482/486 of query aligns to 1:479/490 of Q9HTJ1

query
sites
Q9HTJ1

V

M

A

A

K

R

T

F

D

E

E

E

F

Q

N

K

N

L

Y

Y

I

I

N

G

G

G

E

R

W

Y

S

V

K

E

S

A

A

S

S

S

G

G

R

A

T

T

F

F

D

E

N

T

V

I

N

N

P

P

A

A

D

N

T

-

A

G

D

E

I

V

V

L

G

A

R

K

F

V

Q

Q

A

R

S

A

T

S

A

R

D

E

D

D

A

V

Q

E

A

R

A

A

V

V

A

Q

A

S

A

A

A

V

A

E

A

G

F

Q

D

K

A

V

W

W

K

A

K

A

T

M

P

T

I

A

S

M

K

Q

R

R

A

S

K

R

I

I

L

L

N

R

G

R

A

A

A

V

D

D

Y

I

L

L

E

R

A

E

N

R

A

N

E

D

Q

E

I

L

A

A

E

A

E

L

L

E

T

T

R

L

E

D

E

T

G

G

K

K

A

P

L

L

N

A

L

E

S

T

K

R

D

S

-

V

E

D

V

I

L

V

R

T

S

G

A

A

Q

D

T

V

I

L

R

E

F

Y

Y

Y

A

A

V

G

E

L

G

V

Q

P

S

A

F

I

S

E

G

G

E

E

T

Q

Y

I

P

P

Q

L

D

R

D

E

P

T

D

S

M

F

I

-

V

V

Y

Y

S

T

Q

R

R

R

E

E

P

P

L

L

G

G

V

V

V

V

T

A

V

G

I

I

S
x
G

P
x
A

W
|
W

N
|
N

F

Y

P

P

V

V

S

Q

I

I

P

A

A

L

R

W

K
|
K

I

S

A

A

P

P

A

A

L

L

I

A

A

A

G

G

N

N

T

A

V

M

V

I

F

F

K
|
K

P
|
P

S
|
S

S
x
E

D

V

A

T

P

P

L

L

S

T

G

A

Y

L

R

K

L

L

A

A

Q

E

A

I

F

Y

V

T

E

E

A

A

G

G

I

V

P

P

K

D

G

G

V

V

L

F

N

N

F

V

I

L

T

T

G

G

R

S

A
x
G

G

R

D

E

V

V

G

G

A

Q

A

W

I

L

T

T

E

E

A

H

P

P

A

L

V

I

R

E

A

K

I

I

S

S

F

F

T

T

G

G

S
x
G

T
|
T

A
x
S

A
x
T

G

G

Q

K

H

K

I

V

H

M

R

A

S

S

V

A

S

S

L

S

S

S

T

S

R

L

T

K

Q

E

-

V

-

T

M

M

E
|
E

L

L

G

G

G

G

K

K

N

S

P

P

L

L

I

I

V

I

M

F

E

P

D

D

A

A

D

D

L

L

D

D

R

R

A

A

V

A

D

D

L

I

T

A

I

V

K

M

G

A

G

N

L

F

S

F

L

S

S

S

G

G

Q

Q

A

V

C
|
C

T

T

G

N

T

G

S

T

R

R

V

V

L

F

V

I

M

H

A

R

S

S

V

Q

K

Q

A

A

A

R

Y

F

T

E

E

A

K

K

L

V

L

L

A

E

K

R

V

V

K

Q

T

R

L

I

K

R

I

L

G

G

S

D

G

P

M

Q

T

D

P

E

G

N

M

T

D

N

V

F

G

G

P

P

L

L

A

V

T

S

R

F

K

P

Q

H

L

M

E

E

T

S

V

V

L

L

G

G

Y

Y

V

I

E

E

A

S

G

G

K

K

S

A

E

Q

-

K

A

A

T

R

H

L

L

L

C

C

G

G

G

G

D

E

R

R

L

V

G

T

G

D

E

G

P

A

Y

F

D

G

K

K

G

G

F

A

Y

Y

V

V

S

A

P

P

A

T

V

V

F

F

T

T

G

D

V

C

T

R

Q

D

Q

D

M

M

R

T

I

I

A

V

R

R

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

I

M

A

S

I

I

I

L

E

V

V

Y

S

D

S

D

Y

E

A

D

D

E

A

A

I

I

A

R

K

R

A

A

N

N

D

D

T

T

E

E

Y

Y

G

G

L

L

S

A

A

A

A

G

I

V

V

V

T

T

S

Q

N

D

P

L

R

A

Y

R

A

A

H

H

D

R

F

A

A

I

H

H

D

R

I

L

Q

E

S

A

G

G

T

I

V

C

K

W

I

I

N

N

R

-

T

T

T

W

T

G

G

E

N

S

L

P

I

A

N

E

A

M

P

P

F

V

G

G

G

G

L

Y

K

K

Q

Q

S

S

S

G

T

V

S

G

T

-

F

-

R

R

E
|
E

S

N

G

G

R

L

A

T

G

T

L

L

E

A

F

H

Y

Y

T

T

Q

R

I

I

K

K

T

S

V

V

GAWN 150:153 (≠ SPWN 153:156) binding
K162 (= K165) active site, Charge relay system
KPSE 176:179 (≠ KPSS 179:182) binding
G209 (≠ A212) binding
GTST 230:233 (≠ STAA 233:236) binding
E252 (= E253) active site, Proton acceptor
C286 (= C287) binding covalent; modified: Cysteine sulfenic acid (-SOH)
E387 (= E387) binding
E464 (= E467) active site, Charge relay system

4cazA Crystal structure of betaine aldehyde dehydrogenase from pseudomonas aeruginosa in complex with nadh
40% identity, 99% coverage: 4:482/486 of query aligns to 1:478/489 of 4cazA

query
sites
4cazA

A

A

K

R

T

F

D

E

E

E

F

Q

N

K

N

L

Y

Y

I

I

N

G

G

G

E

R

W

Y

S

V

K

E

S

A

A

S

S

S

G

G

R

A

T

T

F

F

D

E

N

T

V

I

N

N

P

P

A

A

D

N

T

-

A

G

D

E

I

V

V

L

G

A

R

K

F

V

Q

Q

A

R

S

A

T

S

A

R

D

E

D

D

A

V

Q

E

A

R

A

A

V

V

A

Q

A

S

A

A

A

V

A

E

A

G

F

Q

D

K

A

V

W

W

K

A

K

A

T

M

P

T

I

A

S

M

K

Q

R

R

A

S

K

R

I

I

L

L

N

R

G

R

A

A

A

V

D

D

Y

I

L

L

E

R

A

E

N

R

A

N

E

D

Q

E

I

L

A

A

E

A

E

L

L

E

T

T

R

L

E

D

E

T

G

G

K

K

A

P

L

L

N

A

L

E

S

T

K

R

D

S

-

V

E

D

V

I

L

V

R

T

S

G

A

A

Q

D

T

V

I

L

R

E

F

Y

Y

Y

A

A

V

G

E

L

G

V

Q

P

S

A

F

I

S

E

G

G

E

E

T

Q

Y

I

P

P

Q

L

D

R

D

E

P

T

D

S

M

F

I

-

V

V

Y

Y

S

T

Q

R

R

R

E

E

P

P

L

L

G

G

V

V

V

V

T

A

V

G

I
|
I

S
x
G

P

A

W
|
W

N
|
N

F

Y

P

P

V

V

S

Q

I

I

P

A

A

L

R

W

K

K

I

S

A

A

P

P

A

A

L

L

I

A

A

A

G

G

N

N

T

A

V

M

V

I

F

F

K
|
K

P

P

S

S

S
x
E

D

V

A

T

P

P

L

L

S

T

G

A

Y

L

R

K

L

L

A

A

Q

E

A

I

F

Y

V

T

E

E

A

A

G

G

I

V

P

P

K

D

G

G

V

V

L

F

N

N

F

V

I

L

T

T

G

G

R

S

A
x
G

G

R

D

E

V

V

G
|
G

A

Q

A

W

I

L

T

T

E

E

A

H

P

P

A

L

V

I

R

E

A

K

I

I

S

S

F
|
F

T
|
T

G
|
G

S
x
G

T

T

A

S

A
x
T

G

G

Q

K

H

K

I
x
V

H

M

R

A

S

S

V

A

S

S

L

S

S

S

T

S

R

L

T

K

Q

E

-

V

-

T

M

M

E
|
E

L
|
L

G

G

G

G

K

K

N

S

P

P

L

L

I

I

V

I

M

F

E

P

D

D

A

A

D

D

L

L

D

D

R

R

A

A

V

A

D

D

L

I

T

A

I

V

K

M

G

A

G

N

L

F

S

F

L

S

S

S

G

G

Q

Q

A

V

C
|
C

T

T

G

N

T

G

S

T

R

R

V

V

L

F

V

I

M

H

A

R

S

S

V

Q

K

Q

A

A

A

R

Y

F

T

E

E

A

K

K

L

V

L

L

A

E

K

R

V

V

K

Q

T

R

L

I

K

R

I

L

G

G

S

D

G

P

M

Q

T

D

P

E

G

N

M

T

D

N

V

F

G

G

P

P

L

L

A

V

T

S

R

F

K

P

Q

H

L

M

E

E

T

S

V

V

L

L

G

G

Y

Y

V

I

E

E

A

S

G

G

K

K

S

A

E

Q

-

K

A

A

T

R

H

L

L

L

C

C

G

G

G

G

D

E

R

R

L

V

G

T

G

D

E

G

P

A

Y

F

D

G

K

K

G

G

F

A

Y

Y

V

V

S

A

P

P

A

T

V

V

F

F

T

T

G

D

V

C

T

R

Q

D

Q

D

M

M

R

T

I

I

A

V

R

R

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

I

M

A

S

I

I

I

L

E

V

V

Y

S

D

S

D

Y

E

A

D

D

E

A

A

I

I

A

R

K

R

A

A

N

N

D

D

T

T

E

E

Y

Y

G

G

L

L

S

A

A

A

A

G

I

V

V

V

T

T

S

Q

N

D

P

L

R

A

Y

R

A

A

H

H

D

R

F

A

A

I

H

H

D

R

I

L

Q

E

S

A

G

G

T

I

V

C

K

W

I

I

N

N

R

-

T

T

T

W

T

G

G

E

N

S

L

P

I

A

N

E

A

M

P

P

F

V

G

G

G

G

L

Y

K

K

Q

Q

S

S

S

G

T

V

S

G

T

-

F

-

R

R

E
|
E

S

N

G

G

R

L

A

T

G

T

L

L

E

A

F

H

Y

Y

T

T

Q

R

I

I

K

K

T

S

V

V

active site: N152 (= N156), K175 (= K179), E251 (= E253), C285 (= C287), E386 (= E387), E463 (= E467)
binding [[(2R,3S,4R,5R)-5-[(3R)-3-aminocarbonyl-3,4-dihydro-2H-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphate: I148 (= I152), G149 (≠ S153), W151 (= W155), N152 (= N156), K175 (= K179), E178 (≠ S182), G208 (≠ A212), G212 (= G216), F226 (= F230), T227 (= T231), G228 (= G232), G229 (≠ S233), T232 (≠ A236), V236 (≠ I240), E251 (= E253), L252 (= L254), C285 (= C287), E386 (= E387), F388 (= F389)

2woxA Betaine aldehyde dehydrogenase from pseudomonas aeruginosa with NAD(p) h-catalytic thiol adduct. (see paper)
40% identity, 99% coverage: 4:482/486 of query aligns to 1:478/489 of 2woxA

query
sites
2woxA

A

A

K

R

T

F

D

E

E

E

F

Q

N

K

N

L

Y

Y

I

I

N

G

G

G

E

R

W

Y

S

V

K

E

S

A

A

S

S

S

G

G

R

A

T

T

F

F

D

E

N

T

V

I

N

N

P

P

A

A

D

N

T

-

A

G

D

E

I

V

V

L

G

A

R

K

F

V

Q

Q

A

R

S

A

T

S

A

R

D

E

D

D

A

V

Q

E

A

R

A

A

V

V

A

Q

A

S

A

A

A

V

A

E

A

G

F

Q

D

K

A

V

W

W

K

A

K

A

T

M

P

T

I

A

S

M

K

Q

R

R

A

S

K

R

I

I

L

L

N

R

G

R

A

A

A

V

D

D

Y

I

L

L

E

R

A

E

N

R

A

N

E

D

Q

E

I

L

A

A

E

A

E

L

L

E

T

T

R

L

E

D

E

T

G

G

K

K

A

P

L

L

N

A

L

E

S

T

K

R

D

S

-

V

E

D

V

I

L

V

R

T

S

G

A

A

Q

D

T

V

I

L

R

E

F

Y

Y

Y

A

A

V

G

E

L

G

V

Q

P

S

A

F

I

S

E

G

G

E

E

T

Q

Y

I

P

P

Q

L

D

R

D

E

P

T

D

S

M

F

I

-

V

V

Y

Y

S

T

Q

R

R

R

E

E

P

P

L

L

G

G

V

V

V

V

T

A

V

G

I
|
I

S
x
G

P

A

W
|
W

N
|
N

F

Y

P

P

V

V

S

Q

I

I

P

A

A

L

R

W

K

K

I

S

A

A

P

P

A

A

L

L

I

A

A

A

G

G

N

N

T

A

V

M

V

I

F

F

K
|
K

P

P

S
|
S

S
x
E

D

V

A

T

P

P

L

L

S

T

G

A

Y

L

R

K

L

L

A

A

Q

E

A

I

F

Y

V

T

E

E

A

A

G

G

I

V

P

P

K

D

G

G

V

V

L

F

N

N

F

V

I

L

T

T

G

G

R

S

A
x
G

G

R

D

E

V

V

G
|
G

A

Q

A

W

I

L

T

T

E

E

A

H

P

P

A

L

V

I

R

E

A

K

I

I

S

S

F
|
F

T
|
T

G
|
G

S
x
G

T

T

A

S

A
x
T

G

G

Q

K

H

K

I
x
V

H

M

R

A

S

S

V

A

S

S

L

S

S

S

T

S

R

L

T

K

Q

E

-

V

-

T

M

M

E
|
E

L
|
L

G

G

G

G

K

K

N

S

P

P

L

L

I

I

V

I

M

F

E

P

D

D

A

A

D

D

L

L

D

D

R

R

A

A

V

A

D

D

L

I

T

A

I

V

K

M

G

A

G

N

L

F

S

F

L

S

S

S

G

G

Q

Q

A

V

C
|
C

T

T

G

N

T

G

S

T

R

R

V

V

L

F

V

I

M

H

A

R

S

S

V

Q

K

Q

A

A

A

R

Y

F

T

E

E

A

K

K

L

V

L

L

A

E

K

R

V

V

K

Q

T

R

L

I

K

R

I

L

G

G

S

D

G

P

M

Q

T

D

P

E

G

N

M

T

D

N

V

F

G

G

P

P

L

L

A

V

T

S

R

F

K

P

Q

H

L

M

E

E

T

S

V

V

L

L

G

G

Y

Y

V

I

E

E

A

S

G

G

K

K

S

A

E

Q

-

K

A

A

T

R

H

L

L

L

C

C

G

G

G

G

D

E

R

R

L

V

G

T

G

D

E

G

P

A

Y

F

D

G

K

K

G

G

F

A

Y

Y

V

V

S

A

P

P

A

T

V

V

F

F

T

T

G

D

V

C

T

R

Q

D

Q

D

M

M

R

T

I

I

A

V

R

R

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

I

M

A

S

I

I

I

L

E

V

V

Y

S

D

S

D

Y

E

A

D

D

E

A

A

I

I

A

R

K

R

A

A

N

N

D

D

T

T

E

E

Y

Y

G

G

L

L

S

A

A

A

A

G

I

V

V

V

T

T

S

Q

N

D

P

L

R

A

Y

R

A

A

H

H

D

R

F

A

A

I

H

H

D

R

I

L

Q

E

S

A

G

G

T

I

V

C

K

W

I

I

N

N

R

-

T

T

T

W

T

G

G

E

N

S

L

P

I

A

N

E

A

M

P

P

F

V

G

G

G

G

L

Y

K

K

Q

Q

S

S

S

G

T

V

S

G

T

-

F

-

R

R

E
|
E

S

N

G

G

R

L

A

T

G

T

L

L

E

A

F

H

Y

Y

T

T

Q

R

I

I

K

K

T

S

V

V

active site: N152 (= N156), K175 (= K179), E251 (= E253), C285 (= C287), E386 (= E387), E463 (= E467)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: I148 (= I152), G149 (≠ S153), W151 (= W155), N152 (= N156), K175 (= K179), S177 (= S181), E178 (≠ S182), G208 (≠ A212), G212 (= G216), F226 (= F230), T227 (= T231), G228 (= G232), G229 (≠ S233), T232 (≠ A236), V236 (≠ I240), E251 (= E253), L252 (= L254), C285 (= C287), E386 (= E387), F388 (= F389)

2wmeA Crystallographic structure of betaine aldehyde dehydrogenase from pseudomonas aeruginosa (see paper)
40% identity, 99% coverage: 4:482/486 of query aligns to 1:478/489 of 2wmeA

query
sites
2wmeA

A

A

K

R

T

F

D

E

E

E

F

Q

N

K

N

L

Y

Y

I

I

N

G

G

G

E

R

W

Y

S

V

K

E

S

A

A

S

S

S

G

G

R

A

T

T

F

F

D

E

N

T

V

I

N

N

P

P

A

A

D

N

T

-

A

G

D

E

I

V

V

L

G

A

R

K

F

V

Q

Q

A

R

S

A

T

S

A

R

D

E

D

D

A

V

Q

E

A

R

A

A

V

V

A

Q

A

S

A

A

A

V

A

E

A

G

F

Q

D

K

A

V

W

W

K

A

K

A

T

M

P

T

I

A

S

M

K

Q

R

R

A

S

K

R

I

I

L

L

N

R

G

R

A

A

A

V

D

D

Y

I

L

L

E

R

A

E

N

R

A

N

E

D

Q

E

I

L

A

A

E

A

E

L

L

E

T

T

R

L

E

D

E

T

G

G

K

K

A

P

L

L

N

A

L

E

S

T

K

R

D

S

-

V

E

D

V

I

L

V

R

T

S

G

A

A

Q

D

T

V

I

L

R

E

F

Y

Y

Y

A

A

V

G

E

L

G

V

Q

P

S

A

F

I

S

E

G

G

E

E

T

Q

Y

I

P

P

Q

L

D

R

D

E

P

T

D

S

M

F

I

-

V

V

Y

Y

S

T

Q

R

R

R

E

E

P

P

L

L

G

G

V

V

V

V

T

A

V

G

I

I

S
x
G

P

A

W
|
W

N
|
N

F

Y

P

P

V

V

S

Q

I

I

P

A

A

L

R

W

K

K

I

S

A

A

P

P

A

A

L

L

I

A

A

A

G

G

N

N

T

A

V

M

V

I

F

F

K
|
K

P

P

S
|
S

S
x
E

D

V

A

T

P

P

L

L

S

T

G

A

Y

L

R

K

L

L

A

A

Q

E

A

I

F

Y

V

T

E

E

A

A

G

G

I

V

P

P

K

D

G

G

V

V

L

F

N

N

F

V

I

L

T

T

G

G

R

S

A
x
G

G

R

D

E

V

V

G
|
G

A

Q

A

W

I

L

T

T

E

E

A

H

P

P

A

L

V

I

R

E

A

K

I

I

S

S

F
|
F

T

T

G
|
G

S
x
G

T

T

A

S

A
x
T

G

G

Q

K

H

K

I
x
V

H

M

R

A

S

S

V

A

S

S

L

S

S

S

T

S

R

L

T

K

Q

E

-

V

-

T

M

M

E
|
E

L

L

G

G

G

G

K

K

N

S

P

P

L

L

I

I

V

I

M

F

E

P

D

D

A

A

D

D

L

L

D

D

R

R

A

A

V

A

D

D

L

I

T

A

I

V

K

M

G

A

G

N

L

F

S

F

L

S

S

S

G

G

Q

Q

A

V

C
|
C

T

T

G

N

T

G

S

T

R

R

V

V

L

F

V

I

M

H

A

R

S

S

V

Q

K

Q

A

A

A

R

Y

F

T

E

E

A

K

K

L

V

L

L

A

E

K

R

V

V

K

Q

T

R

L

I

K

R

I

L

G

G

S

D

G

P

M

Q

T

D

P

E

G

N

M

T

D

N

V

F

G

G

P

P

L

L

A

V

T

S

R

F

K

P

Q

H

L

M

E

E

T

S

V

V

L

L

G

G

Y

Y

V

I

E

E

A

S

G

G

K

K

S

A

E

Q

-

K

A

A

T

R

H

L

L

L

C

C

G

G

G

G

D

E

R

R

L

V

G

T

G

D

E

G

P

A

Y

F

D

G

K

K

G

G

F

A

Y

Y

V

V

S

A

P

P

A

T

V

V

F

F

T

T

G

D

V

C

T

R

Q

D

Q

D

M

M

R

T

I

I

A

V

R

R

E

E

E
|
E

I

I

F

F

G

G

P

P

V

V

I

M

A

S

I

I

I

L

E

V

V

Y

S

D

S

D

Y

E

A

D

D

E

A

A

I

I

A

R

K

R

A

A

N

N

D

D

T

T

E

E

Y

Y

G

G

L

L

S

A

A

A

A

G

I

V

V

V

T

T

S

Q

N

D

P

L

R

A

Y

R

A

A

H

H

D

R

F

A

A

I

H

H

D

R

I

L

Q

E

S

A

G

G

T

I

V

C

K

W

I

I

N

N

R

-

T

T

T

W

T

G

G

E

N

S

L

P

I

A

N

E

A

M

P

P

F

V

G

G

G

G

L

Y

K

K

Q

Q

S

S

S

G

T

V

S

G

T

-

F

-

R

R

E
|
E

S

N

G

G

R

L

A

T

G

T

L

L

E

A

F

H

Y

Y

T

T

Q

R

I

I

K

K

T

S

V

V

active site: N152 (= N156), K175 (= K179), E251 (= E253), C285 (= C287), E386 (= E387), E463 (= E467)
binding nadp nicotinamide-adenine-dinucleotide phosphate: G149 (≠ S153), W151 (= W155), K175 (= K179), S177 (= S181), E178 (≠ S182), G208 (≠ A212), G212 (= G216), F226 (= F230), G228 (= G232), G229 (≠ S233), T232 (≠ A236), V236 (≠ I240)

8skfA Crystal structure of betaine aldehyde dehydrogenase (betb) from klebsiella aerogenes (lattice translocation disorder)
39% identity, 99% coverage: 3:482/486 of query aligns to 8:486/497 of 8skfA

query
sites
8skfA

V

M

A

S

K

R

T

M

D

A

E

E

F

Q

N

Q

N

L

Y

Y

I

I

N

H

G

G

E

K

W

F

S

V

K

A

S

A

A

T

S

S

G

G

R

K

T

T

F

F

D

E

N
x
T

V
x
I

N

N

P

P

A

A

D

-

T

T

A

G

D

E

I

V

V

L

G

A

R

T

F

V

Q

Q

A

A

S

A

T

G

A

R

D

E

D

D

A

V

Q

D

A

R

A

A

V

V

A

K

A

S

A

A

A

Q

A

Q

A

G

F

Q

D

K

A

V

W

W

K

A

K

A

T

M

P

S

I

A

S

M

K

A

R

R

A

S

K

R

I

I

L

L

N

R

G

K

A

A

A

V

D

D

Y

I

L

L

E

R

A

E

N

R

A

N

E

D

Q

E

I

L

A

A

E

R

E

L

L

E

T

T

R

L

E
x
D

E

T

G

G

K

K

A

P

L

L

N

S

-

E

L

T

S

A

K

A

D

V

E

D

V

I

L

V

R

T

S

G

A

A

Q

D

T

V

I

L

R

E

F

Y

Y

Y

A

A

V

G

E

L

G

I

Q

P

S

A

F

L

S

E

G

G

E

S

T

Q

Y

I

P

P

Q

L

D

R

D

D

P

S

D

S

M

F

I

-

V

V

Y

Y

S

T

Q

R

R

R

E

E

P

P

L

L

G

G

V

V

V

V

T

A

V

G

I
|
I

S
x
G

P
x
A

W
|
W

N

N

F

Y

P

P

V

I

S

Q

I

I

P

A

A

L

R

W

K

K

I

S

A

A

P

P

A

A

L

L

I

A

A

A

G

G

N

N

T

A

V

M

V

I

F

F

K
|
K

P

P

S

S

S
x
E

D
x
V

A

T

P

P

L

L

S

T

G

A

Y

L

R

K

L

L

A

A

Q

E

A

I

F

Y

V

R

E

E

A

A

G

G

I

L

P

P

K

D

G

G

V

V

L

F

N

N

F

V

I

L

T

P

G

G

R

I

A
x
G

G

A

D

E

V

T

G
|
G

A

Q

A

Y

I

L

T

T

E

E

A

H

P

P

A

D

V

I

R

A

A

K

I

I

S

S

F

F

T
|
T

G
|
G

S
x
G

T

V

A

A

A
x
S

G

G

Q

K

H
x
K

I

V

H

M

R

A

S

N

V

S

S

A

L

A

S

S

T

S

R

L

T

K

Q

E

-

V

-

T

M

M

E
|
E

L

L

G

G

G

G

K

K

N

S

P

P

L

L

I

I

V

I

M

A

E

E

D

D

A

A

D

N

L

L

D

D

R

L

A

A

V

A

D

D

L

I

T

A

I

M

K

M

G

A

G

N

L

F

S

Y

L

S

S

S

G

G

Q

Q

A

V

C
|
C

T

T

G

N

T

G

S

T

R

R

V

V

L

F

V

V

M

P

A

A

S

K

V

F

K

K

A

A

A

E

Y

F

T

E

E

H

K

K

L

I

L

L

A

E

K

R

V

V

K

G

T

R

L

I

K

R

I

A

G

G

S

D

G

L

M

F

T

A

P

D

G

D

M

T

D

N

V

F

G

G

P

P

L

L

A

V

T

S

R

F

K

P

Q

H

L

R

E

Q

T

N

V

V

L

L

G

R

Y

Y

V

I

E

E

A

S

G

G

K

K

S

S

E

E

-

G

A

A

T

R

H

L

L

L

C

C

G

G

G

G

D

D

R

V

L

L

G

K

G

G

E

E

P

G

Y

F

D

D

K

N

G

G

F

A

Y

W

V

V

S

A

P

P

A

T

V

V

F

F

T

T

G

D

V

C

T

T

Q

D

Q

D

M

M

R

T

I

I

A

V

R

R

E

E

E

E

I

I

F
|
F

G

G

P

P

V

V

I

M

A

S

I

I

I

L

E

S

V

Y

S

D

S

D

Y

E

A

A

D

E

A

V

I

I

A

R

K

R

A

A

N

N

D

A

T

T

E

E

Y

Y

G

G

L

L

S

A

A

A

A

G

I

V

V

V

T

T

S

P

N

D

P

L

R

N

Y

R

A

A

H

H

D

R

F

I

A

I

H

H

D

Q

I

L

Q

E

S

A

G

G

T

I

V

C

K

W

I

I

N

N

R

-

T

S

T

W

T

G

G

E

N

S

L

P

I

A

N

E

A

M

P

P

F

V

G

G

G

G

L

Y

K

K

Q

H

S

S

S

G

T

I

S

G

T

-

F

-

R

R

E

E

S

N

G

G

R

V

A

M

G

T

L

L

E

Q

F

S

Y

Y

T

T

Q

Q

I

V

K

K

T

S

V

I

binding calcium ion: T33 (≠ N28), I34 (≠ V29), D100 (≠ E96), V187 (≠ D183)
binding nicotinamide-adenine-dinucleotide: I156 (= I152), G157 (≠ S153), A158 (≠ P154), W159 (= W155), K183 (= K179), E186 (≠ S182), G216 (≠ A212), G220 (= G216), T235 (= T231), G236 (= G232), G237 (≠ S233), S240 (≠ A236), K243 (≠ H239), E259 (= E253), C293 (= C287), F396 (= F389)

8vr1A Crystal structure of betaine aldehyde dehydrogenase (betb) from klebsiella aerogenes (ctp bound)
39% identity, 97% coverage: 12:482/486 of query aligns to 8:477/488 of 8vr1A

query
sites
8vr1A

Y

Y

I

I

N

H

G

G

E

K

W

F

S

V

K

A

S

A

A

T

S

S

G

G

R

K

T

T

F

F

D

E

N

T

V

I

N

N

P

P

A

A

D

-

T

T

A

G

D

E

I

V

V

L

G

A

R

T

F

V

Q

Q

A

A

S

A

T

G

A

R

D

E

D

D

A

V

Q

D

A

R

A

A

V

V

A

K

A

S

A

A

A

Q

A

Q

A

G

F

Q

D

K

A

V

W

W

K

A

K

A

T

M

P

S

I

A

S

M

K

A

R

R

A

S

K

R

I

I

L

L

N

R

G

K

A

A

A

V

D

D

Y

I

L

L

E

R

A

E

N

R

A

N

E

D

Q

E

I

L

A

A

E

R

E

L

L

E

T

T

R

L

E

D

E

T

G

G

K

K

A

P

L

L

N

S

-

E

L

T

S

A

K

A

D

V

E

D

V

I

L

V

R

T

S

G

A

A

Q

D

T

V

I

L

R

E

F

Y

Y

Y

A

A

V

G

E

L

G

I

Q

P

S

A

F

L

S

E

G

G

E

S

T

Q

Y

I

P

P

Q

L

D

R

D

D

P

S

D

S

M

F

I

-

V

V

Y

Y

S

T

Q

R

R

R

E

E

P

P

L

L

G

G

V

V

V

V

T

A

V

G

I

I

S

G

P

A

W
|
W

N

N

F

Y

P

P

V

I

S

Q

I

I

P

A

A

L

R

W

K

K

I

S

A

A

P

P

A

A

L

L

I

A

A

A

G

G

N

N

T

A

V

M

V

I

F

F

K

K

P

P

S

S

S

E

D

V

A

T

P

P

L

L

S

T

G

A

Y

L

R

K

L

L

A

A

Q

E

A

I

F

Y

V

R

E

E

A

A

G

G

I

L

P

P

K

D

G

G

V

V

L

F

N

N

F

V

I

L

T

P

G

G

R

I

A

G

G

A

D

E

V

T

G

G

A

Q

A

Y

I

L

T

T

E

E

A

H

P

P

A

D

V

I

R

A

A

K

I

I

S

S

F

F

T

T

G
|
G

S
x
G

T

V

A
|
A

A
x
S

G

G

Q

K

H

K

I

V

H

M

R

A

S

N

V

S

S

A

L

A

S

S

T

S

R

L

T

K

Q

E

-

V

-

T

M

M

E

E

L

L

G

G

G

G

K

K

N

S

P

P

L

L

I

I

V

I

M

A

E

E

D

D

A

A

D

N

L

L

D

D

R

L

A

A

V

A

D

D

L

I

T

A

I

M

K

M

G

A

G

N

L

F

S

Y

L

S

S

S

G

G

Q

Q

A

V

C

C

T

T

G

N

T

G

S

T

R

R

V

V

L

F

V

V

M

P

A

A

S

K

V

F

K

K

A

A

A

E

Y

F

T

E

E

H

K

K

L

I

L

L

A

E

K

R

V

V

K

G

T

R

L

I

K

R

I

A

G

G

S

D

G

L

M

F

T

A

P

D

G

D

M

T

D

N

V

F

G

G

P

P

L

L

A

V

T

S

R

F

K

P

Q

H

L

R

E

Q

T

N

V

V

L

L

G

R

Y

Y

V

I

E

E

A

S

G

G

K

K

S

S

E

E

-

G

A

A

T

R

H

L

L

L

C

C

G

G

G

G

D

D

R

V

L

L

G

K

G

G

E

E

P

G

Y

F

D

D

K

N

G

G

F

A

Y

W

V

V

S

A

P

P

A

T

V

V

F

F

T

T

G

D

V

C

T

T

Q

D

Q

D

M

M

R

T

I

I

A

V

R

R

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

I

M

A

S

I

I

I

L

E

S

V

Y

S

D

S

D

Y

E

A

A

D

E

A

V

I

I

A

R

K

R

A

A

N

N

D

A

T

T

E

E

Y

Y

G

G

L

L

S

A

A

A

A

G

I

V

V

V

T

T

S

P

N

D

P

L

R

N

Y

R

A

A

H

H

D

R

F

I

A

I

H

H

D

Q

I

L

Q

E

S

A

G

G

T

I

V

C

K

W

I

I

N

N

R

-

T

S

T

W

T

G

G

E

N

S

L

P

I

A

N

E

A

M

P

P

F

V

G

G

G

G

L

Y

K

K

Q

H

S

S

S

G

T

I

S

G

T

-

F

-

R

R

E

E

S

N

G

G

R

V

A

M

G

T

L

L

E

Q

F

S

Y

Y

T

T

Q

Q

I

V

K

K

T

S

V

I

binding cytidine-5'-triphosphate: W150 (= W155), G227 (= G232), G228 (≠ S233), A230 (= A235), S231 (≠ A236), E385 (= E387), F387 (= F389)

8vr0A Crystal structure of betaine aldehyde dehydrogenase (betb) from klebsiella aerogenes (gmp bound)
39% identity, 97% coverage: 12:482/486 of query aligns to 8:477/488 of 8vr0A

query
sites
8vr0A

Y

Y

I

I

N

H

G

G

E

K

W

F

S

V

K

A

S

A

A

T

S

S

G

G

R

K

T

T

F

F

D

E

N

T

V

I

N

N

P

P

A

A

D

-

T

T

A

G

D

E

I

V

V

L

G

A

R

T

F

V

Q

Q

A

A

S

A

T

G

A

R

D

E

D

D

A

V

Q

D

A

R

A

A

V

V

A

K

A

S

A

A

A

Q

A

Q

A

G

F

Q

D

K

A

V

W

W

K

A

K

A

T

M

P

S

I

A

S

M

K

A

R

R

A

S

K

R

I

I

L

L

N

R

G

K

A

A

A

V

D

D

Y

I

L

L

E

R

A

E

N

R

A

N

E

D

Q

E

I

L

A

A

E

R

E

L

L

E

T

T

R

L

E

D

E

T

G

G

K

K

A

P

L

L

N

S

-

E

L

T

S

A

K

A

D

V

E

D

V

I

L

V

R

T

S

G

A

A

Q

D

T

V

I

L

R

E

F

Y

Y

Y

A

A

V

G

E

L

G

I

Q

P

S

A

F

L

S

E

G

G

E

S

T

Q

Y

I

P

P

Q

L

D

R

D

D

P

S

D

S

M

F

I

-

V

V

Y

Y

S

T

Q

R

R

R

E

E

P

P

L

L

G

G

V

V

V

V

T

A

V

G

I

I

S

G

P

A

W
|
W

N

N

F

Y

P

P

V

I

S

Q

I

I

P

A

A

L

R

W

K

K

I

S

A

A

P

P

A

A

L

L

I

A

A

A

G

G

N

N

T

A

V

M

V

I

F

F

K

K

P

P

S

S

S

E

D

V

A

T

P

P

L

L

S

T

G

A

Y

L

R

K

L

L

A

A

Q

E

A

I

F

Y

V

R

E

E

A

A

G

G

I

L

P

P

K

D

G

G

V

V

L

F

N

N

F

V

I

L

T

P

G

G

R

I

A

G

G

A

D

E

V

T

G

G

A

Q

A

Y

I

L

T

T

E

E

A

H

P

P

A

D

V

I

R

A

A

K

I

I

S

S

F

F

T

T

G
|
G

S
x
G

T

V

A

A

A

S

G

G

Q

K

H

K

I

V

H

M

R

A

S

N

V

S

S

A

L

A

S

S

T

S

R

L

T

K

Q

E

-

V

-

T

M

M

E

E

L

L

G

G

G

G

K

K

N

S

P

P

L

L

I

I

V

I

M

A

E

E

D

D

A

A

D

N

L

L

D

D

R

L

A

A

V

A

D

D

L

I

T

A

I

M

K

M

G

A

G

N

L

F

S

Y

L

S

S

S

G

G

Q

Q

A

V

C

C

T

T

G

N

T

G

S

T

R

R

V

V

L

F

V

V

M

P

A

A

S

K

V

F

K

K

A

A

A

E

Y

F

T

E

E

H

K

K

L

I

L

L

A

E

K

R

V

V

K

G

T

R

L

I

K

R

I

A

G

G

S

D

G

L

M

F

T

A

P

D

G

D

M

T

D

N

V

F

G

G

P

P

L

L

A

V

T

S

R

F

K

P

Q
x
H

L

R

E

Q

T

N

V

V

L

L

G

R

Y

Y

V

I

E

E

A

S

G

G

K

K

S

S

E

E

-

G

A

A

T

R

H

L

L

L

C

C

G

G

G

G

D

D

R

V

L

L

G

K

G

G

E

E

P

G

Y

F

D

D

K

N

G

G

F

A

Y

W

V

V

S

A

P

P

A

T

V

V

F

F

T

T

G

D

V

C

T

T

Q

D

Q

D

M

M

R

T

I

I

A

V

R

R

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

I

M

A

S

I

I

I

L

E

S

V

Y

S

D

S

D

Y

E

A

A

D

E

A

V

I

I

A

R

K

R

A

A

N

N

D

A

T

T

E

E

Y

Y

G

G

L

L

S

A

A

A

A

G

I

V

V

V

T

T

S

P

N

D

P

L

R

N

Y

R

A

A

H

H

D

R

F

I

A

I

H

H

D

Q

I

L

Q

E

S

A

G

G

T

I

V

C

K

W

I

I

N

N

R

-

T

S

T

W

T

G

G

E

N

S

L

P

I

A

N

E

A

M

P

P

F

V

G

G

G

G

L

Y

K

K

Q

H

S

S

S

G

T

I

S

G

T

-

F

-

R

R

E

E

S

N

G

G

R

V

A

M

G

T

L

L

E

Q

F

S

Y

Y

T

T

Q

Q

I

V

K

K

T

S

V

I

binding guanosine-5'-monophosphate: W150 (= W155), G227 (= G232), G228 (≠ S233), H331 (≠ Q334), E385 (= E387), F387 (= F389)

8vqzA Crystal structure of betaine aldehyde dehydrogenase (betb) from klebsiella aerogenes (cmp bound)
39% identity, 97% coverage: 12:482/486 of query aligns to 8:477/488 of 8vqzA

query
sites
8vqzA

Y

Y

I

I

N

H

G

G

E

K

W

F

S

V

K

A

S

A

A

T

S

S

G

G

R

K

T

T

F

F

D

E

N

T

V

I

N

N

P

P

A

A

D

-

T

T

A

G

D

E

I

V

V

L

G

A

R

T

F

V

Q

Q

A

A

S

A

T

G

A

R

D

E

D

D

A

V

Q

D

A

R

A

A

V

V

A

K

A

S

A

A

A

Q

A

Q

A

G

F

Q

D

K

A

V

W

W

K

A

K

A

T

M

P

S

I

A

S

M

K

A

R

R

A

S

K

R

I

I

L

L

N

R

G

K

A

A

A

V

D

D

Y

I

L

L

E

R

A

E

N

R

A

N

E

D

Q

E

I

L

A

A

E

R

E

L

L

E

T

T

R

L

E

D

E

T

G

G

K

K

A

P

L

L

N

S

-

E

L

T

S

A

K

A

D

V

E

D

V

I

L

V

R

T

S

G

A

A

Q

D

T

V

I

L

R

E

F

Y

Y

Y

A

A

V

G

E

L

G

I

Q

P

S

A

F

L

S

E

G

G

E

S

T

Q

Y

I

P

P

Q

L

D

R

D

D

P

S

D

S

M

F

I

-

V

V

Y

Y

S

T

Q

R

R

R

E

E

P

P

L

L

G

G

V

V

V

V

T

A

V

G

I

I

S

G

P

A

W
|
W

N

N

F

Y

P

P

V

I

S

Q

I

I

P

A

A

L

R

W

K

K

I

S

A

A

P

P

A

A

L

L

I

A

A

A

G

G

N

N

T

A

V

M

V

I

F

F

K

K

P

P

S

S

S

E

D

V

A

T

P

P

L

L

S

T

G

A

Y

L

R

K

L

L

A

A

Q

E

A

I

F

Y

V

R

E

E

A

A

G

G

I

L

P

P

K

D

G

G

V

V

L

F

N

N

F

V

I

L

T

P

G

G

R

I

A

G

G

A

D

E

V

T

G

G

A

Q

A

Y

I

L

T

T

E

E

A

H

P

P

A

D

V

I

R

A

A

K

I

I

S

S

F

F

T

T

G
|
G

S
x
G

T

V

A

A

A

S

G

G

Q

K

H

K

I

V

H

M

R

A

S

N

V

S

S

A

L

A

S

S

T

S

R

L

T

K

Q

E

-

V

-

T

M

M

E

E

L

L

G

G

G

G

K

K

N

S

P

P

L

L

I

I

V

I

M

A

E

E

D

D

A

A

D

N

L

L

D

D

R

L

A

A

V

A

D

D

L

I

T

A

I

M

K

M

G

A

G

N

L

F

S

Y

L

S

S

S

G

G

Q

Q

A

V

C

C

T

T

G

N

T

G

S

T

R

R

V

V

L

F

V

V

M

P

A

A

S

K

V

F

K

K

A

A

A

E

Y

F

T

E

E

H

K

K

L

I

L

L

A

E

K

R

V

V

K

G

T

R

L

I

K

R

I

A

G

G

S

D

G

L

M

F

T

A

P

D

G

D

M

T

D

N

V

F

G

G

P

P

L

L

A

V

T

S

R

F

K

P

Q
x
H

L

R

E

Q

T
x
N

V

V

L

L

G

R

Y

Y

V

I

E

E

A

S

G

G

K

K

S

S

E

E

-

G

A

A

T

R

H

L

L

L

C

C

G

G

G

G

D

D

R

V

L

L

G

K

G

G

E

E

P

G

Y

F

D

D

K

N

G

G

F

A

Y

W

V

V

S

A

P

P

A

T

V

V

F

F

T

T

G

D

V

C

T

T

Q

D

Q

D

M

M

R

T

I

I

A

V

R

R

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

I

M

A

S

I

I

I

L

E

S

V

Y

S

D

S

D

Y

E

A

A

D

E

A

V

I

I

A

R

K

R

A

A

N

N

D

A

T

T

E

E

Y

Y

G

G

L

L

S

A

A

A

A

G

I

V

V

V

T

T

S

P

N

D

P

L

R

N

Y

R

A

A

H

H

D

R

F

I

A

I

H

H

D

Q

I

L

Q

E

S

A

G

G

T

I

V

C

K

W

I

I

N

N

R

-

T

S

T

W

T

G

G

E

N

S

L

P

I

A

N

E

A

M

P

P

F

V

G

G

G

G

L

Y

K

K

Q

H

S

S

S

G

T

I

S

G

T

-

F

-

R

R

E

E

S

N

G

G

R

V

A

M

G

T

L

L

E

Q

F

S

Y

Y

T

T

Q

Q

I

V

K

K

T

S

V

I

binding cytidine-5'-monophosphate: W150 (= W155), G227 (= G232), G228 (≠ S233), H331 (≠ Q334), N334 (≠ T337), E385 (= E387), F387 (= F389)

8vqwC Crystal structure of betaine aldehyde dehydrogenase (betb) from klebsiella aerogenes (coa bound)
39% identity, 97% coverage: 12:482/486 of query aligns to 8:477/488 of 8vqwC

query
sites
8vqwC

Y

Y

I

I

N

H

G

G

E

K

W

F

S

V

K

A

S

A

A

T

S

S

G

G

R

K

T

T

F

F

D

E

N

T

V

I

N

N

P

P

A

A

D

-

T

T

A

G

D

E

I

V

V

L

G

A

R

T

F

V

Q

Q

A

A

S

A

T

G

A

R

D

E

D

D

A

V

Q

D

A

R

A

A

V

V

A

K

A

S

A

A

A

Q

A

Q

A

G

F

Q

D

K

A

V

W

W

K

A

K

A

T

M

P

S

I

A

S

M

K

A

R

R

A

S

K

R

I

I

L

L

N

R

G

K

A

A

A

V

D

D

Y

I

L

L

E

R

A

E

N

R

A

N

E

D

Q

E

I

L

A

A

E

R

E

L

L

E

T

T

R

L

E

D

E

T

G

G

K

K

A

P

L

L

N

S

-

E

L

T

S

A

K

A

D

V

E

D

V

I

L

V

R

T

S

G

A

A

Q

D

T

V

I

L

R

E

F

Y

Y

Y

A

A

V

G

E

L

G

I

Q

P

S

A

F

L

S

E

G

G

E

S

T

Q

Y

I

P

P

Q

L

D

R

D

D

P

S

D

S

M

F

I

-

V

V

Y

Y

S

T

Q

R

R

R

E

E

P

P

L

L

G

G

V

V

V

V

T

A

V

G

I
|
I

S

G

P

A

W
|
W

N

N

F

Y

P

P

V

I

S

Q

I

I

P

A

A

L

R

W

K

K

I

S

A

A

P

P

A

A

L

L

I

A

A

A

G

G

N

N

T

A

V

M

V

I

F

F

K
|
K

P

P

S
|
S

S
x
E

D

V

A

T

P

P

L

L

S

T

G

A

Y

L

R

K

L

L

A

A

Q

E

A

I

F

Y

V

R

E

E

A

A

G

G

I

L

P

P

K

D

G

G

V

V

L

F

N

N

F

V

I

L

T

P

G

G

R

I

A
x
G

G

A

D

E

V

T

G
|
G

A

Q

A

Y

I

L

T

T

E

E

A

H

P

P

A

D

V

I

R

A

A

K

I

I

S

S

F
|
F

T

T

G
|
G

S
x
G

T

V

A

A

A
x
S

G

G

Q

K

H

K

I

V

H

M

R

A

S

N

V

S

S

A

L

A

S

S

T

S

R

L

T

K

Q

E

-

V

-

T

M

M

E

E

L

L

G

G

G

G

K

K

N

S

P

P

L

L

I

I

V

I

M

A

E

E

D

D

A

A

D

N

L

L

D

D

R

L

A

A

V

A

D

D

L

I

T

A

I

M

K

M

G

A

G

N

L

F

S

Y

L

S

S

S

G

G

Q

Q

A

V

C

C

T

T

G

N

T

G

S

T

R

R

V

V

L

F

V

V

M

P

A

A

S

K

V

F

K

K

A

A

A

E

Y

F

T

E

E

H

K

K

L

I

L

L

A

E

K

R

V

V

K

G

T

R

L

I

K

R

I

A

G

G

S

D

G

L

M

F

T

A

P

D

G

D

M

T

D

N

V

F

G

G

P

P

L

L

A

V

T

S

R

F

K

P

Q
x
H

L

R

E

Q

T

N

V

V

L

L

G

R

Y

Y

V

I

E

E

A

S

G

G

K

K

S

S

E

E

-

G

A

A

T

R

H

L

L

L

C

C

G

G

G

G

D

D

R

V

L

L

G

K

G

G

E

E

P

G

Y

F

D

D

K

N

G

G

F

A

Y

W

V

V

S

A

P

P

A

T

V

V

F

F

T

T

G

D

V

C

T

T

Q

D

Q

D

M

M

R

T

I

I

A

V

R

R

E

E

E

E

I

I

F
|
F

G

G

P

P

V

V

I

M

A

S

I

I

I

L

E

S

V

Y

S

D

S

D

Y

E

A

A

D

E

A

V

I

I

A

R

K

R

A

A

N

N

D

A

T

T

E

E

Y

Y

G

G

L

L

S

A

A

A

A

G

I

V

V

V

T

T

S

P

N

D

P

L

R

N

Y

R

A

A

H

H

D

R

F

I

A

I

H

H

D

Q

I

L

Q

E

S

A

G

G

T

I

V

C

K

W

I

I

N

N

R

-

T

S

T

W

T

G

G

E

N

S

L

P

I

A

N

E

A

M

P

P

F

V

G

G

G

G

L

Y

K

K

Q

H

S

S

S

G

T

I

S

G

T

-

F

-

R

R

E

E

S

N

G

G

R

V

A

M

G

T

L

L

E

Q

F

S

Y

Y

T

T

Q

Q

I

V

K

K

T

S

V

I

binding coenzyme a: I147 (= I152), W150 (= W155), K174 (= K179), S176 (= S181), E177 (≠ S182), G207 (≠ A212), G211 (= G216), F225 (= F230), G227 (= G232), G228 (≠ S233), S231 (≠ A236), H331 (≠ Q334), F387 (= F389)

8vj3A Crystal structure of betaine aldehyde dehydrogenase (betb) from klebsiella aerogenes (fad bound)
39% identity, 97% coverage: 12:482/486 of query aligns to 8:477/488 of 8vj3A

query
sites
8vj3A

Y

Y

I

I

N

H

G

G

E

K

W

F

S

V

K

A

S

A

A

T

S

S

G

G

R

K

T

T

F

F

D

E

N

T

V

I

N

N

P

P

A

A

D

-

T

T

A

G

D

E

I

V

V

L

G

A

R

T

F

V

Q

Q

A

A

S

A

T

G

A

R

D

E

D

D

A

V

Q

D

A

R

A

A

V

V

A

K

A

S

A

A

A

Q

A

Q

A

G

F

Q

D

K

A

V

W

W

K

A

K

A

T

M

P

S

I

A

S

M

K

A

R

R

A

S

K

R

I

I

L

L

N

R

G

K

A

A

A

V

D

D

Y

I

L

L

E

R

A

E

N

R

A

N

E

D

Q

E

I

L

A

A

E

R

E

L

L

E

T

T

R

L

E

D

E

T

G

G

K

K

A

P

L

L

N

S

-

E

L

T

S

A

K

A

D

V

E

D

V

I

L

V

R

T

S

G

A

A

Q

D

T

V

I

L

R

E

F

Y

Y

Y

A

A

V

G

E

L

G

I

Q

P

S

A

F

L

S

E

G

G

E

S

T

Q

Y

I

P

P

Q

L

D

R

D

D

P

S

D

S

M

F

I

-

V

V

Y

Y

S

T

Q

R

R

R

E

E

P

P

L

L

G

G

V

V

V

V

T

A

V

G

I
|
I

S
x
G

P

A

W
|
W

N

N

F

Y

P

P

V

I

S

Q

I

I

P

A

A

L

R

W

K

K

I

S

A

A

P

P

A

A

L

L

I

A

A

A

G

G

N

N

T

A

V

M

V

I

F

F

K
|
K

P

P

S
|
S

S
x
E

D

V

A

T

P

P

L

L

S

T

G

A

Y

L

R

K

L

L

A

A

Q

E

A

I

F

Y

V

R

E

E

A

A

G

G

I

L

P

P

K

D

G

G

V

V

L

F

N

N

F

V

I

L

T

P

G

G

R

I

A
x
G

G

A

D

E

V

T

G
|
G

A

Q

A

Y

I

L

T

T

E

E

A

H

P

P

A

D

V

I

R

A

A

K

I

I

S

S

F
|
F

T

T

G

G

S

G

T

V

A

A

A
x
S

G

G

Q

K

H

K

I

V

H

M

R

A

S

N

V

S

S

A

L

A

S

S

T

S

R

L

T

K

Q

E

-

V

-

T

M

M

E

E

L

L

G

G

G

G

K

K

N

S

P

P

L

L

I

I

V

I

M

A

E

E

D

D

A

A

D

N

L

L

D

D

R

L

A

A

V

A

D

D

L

I

T

A

I

M

K

M

G

A

G

N

L

F

S

Y

L

S

S

S

G

G

Q

Q

A

V

C

C

T

T

G

N

T

G

S

T

R

R

V

V

L

F

V

V

M

P

A

A

S

K

V

F

K

K

A

A

A

E

Y

F

T

E

E

H

K

K

L

I

L

L

A

E

K

R

V

V

K

G

T

R

L

I

K

R

I

A

G

G

S

D

G

L

M

F

T

A

P

D

G

D

M

T

D

N

V

F

G

G

P

P

L

L

A

V

T

S

R

F

K

P

Q

H

L

R

E

Q

T

N

V

V

L

L

G

R

Y

Y

V

I

E

E

A

S

G

G

K

K

S

S

E

E

-

G

A

A

T

R

H

L

L

L

C

C

G

G

G

G

D

D

R

V

L

L

G

K

G

G

E

E

P

G

Y

F

D

D

K

N

G

G

F

A

Y

W

V

V

S

A

P

P

A

T

V

V

F

F

T

T

G

D

V

C

T

T

Q

D

Q

D

M

M

R

T

I

I

A

V

R

R

E

E

E

E

I

I

F

F

G

G

P

P

V

V

I

M

A

S

I

I

I

L

E

S

V

Y

S

D

S

D

Y

E

A

A

D

E

A

V

I

I

A

R

K

R

A

A

N

N

D

A

T

T

E

E

Y

Y

G

G

L

L

S

A

A

A

A

G

I

V

V

V

T

T

S

P

N

D

P

L

R

N

Y

R

A

A

H

H

D

R

F

I

A

I

H

H

D

Q

I

L

Q

E

S

A

G

G

T

I

V

C

K

W

I

I

N

N

R

-

T

S

T

W

T

G

G

E

N

S

L

P

I

A

N

E

A

M

P

P

F

V

G

G

G

G

L

Y

K

K

Q

H

S

S

S

G

T

I

S

G

T

-

F

-

R

R

E

E

S

N

G

G

R

V

A

M

G

T

L

L

E

Q

F

S

Y

Y

T

T

Q

Q

I

V

K

K

T

S

V

I

binding flavin-adenine dinucleotide: I147 (= I152), G148 (≠ S153), W150 (= W155), K174 (= K179), S176 (= S181), E177 (≠ S182), G207 (≠ A212), G211 (= G216), F225 (= F230), S231 (≠ A236)

8uzoA Crystal structure of betaine aldehyde dehydrogenase (betb) from klebsiella aerogenes (adp bound)
39% identity, 97% coverage: 12:482/486 of query aligns to 8:477/488 of 8uzoA

query
sites
8uzoA

Y

Y

I

I

N

H

G

G

E

K

W

F

S

V

K

A

S

A

A

T

S

S

G

G

R

K

T

T

F

F

D

E

N

T

V

I

N

N

P

P

A

A

D

-

T

T

A

G

D

E

I

V

V

L

G

A

R

T

F

V

Q

Q

A

A

S

A

T

G

A

R

D

E

D

D

A

V

Q

D

A

R

A

A

V

V

A

K

A

S

A

A

A

Q

A

Q

A

G

F

Q

D

K

A

V

W

W

K

A

K

A

T

M

P

S

I

A

S

M

K

A

R

R

A

S

K

R

I

I

L

L

N

R

G

K

A

A

A

V

D

D

Y

I

L

L

E

R

A

E

N

R

A

N

E

D

Q

E

I

L

A

A

E

R

E

L

L

E

T

T

R

L

E

D

E

T

G

G

K

K

A

P

L

L

N

S

-

E

L

T

S

A

K

A

D

V

E

D

V

I

L

V

R

T

S

G

A

A

Q

D

T

V

I

L

R

E

F

Y

Y

Y

A

A

V

G

E

L

G

I

Q

P

S

A

F

L

S

E

G

G

E

S

T

Q

Y

I

P

P

Q

L

D

R

D

D

P

S

D

S

M

F

I

-

V

V

Y

Y

S

T

Q

R

R

R

E

E

P

P

L

L

G

G

V

V

V

V

T

A

V

G

I
|
I

S
x
G

P

A

W

W

N

N

F

Y

P

P

V

I

S

Q

I

I

P

A

A

L

R

W

K

K

I

S

A

A

P

P

A

A

L

L

I

A

A

A

G

G

N

N

T

A

V

M

V

I

F

F

K
|
K

P

P

S

S

S

E

D

V

A

T

P

P

L

L

S

T

G

A

Y

L

R

K

L

L

A

A

Q

E

A

I

F

Y

V

R

E

E

A

A

G

G

I

L

P

P

K

D

G

G

V

V

L

F

N

N

F

V

I

L

T

P

G

G

R

I

A
x
G

G

A

D

E

V

T

G
|
G

A

Q

A

Y

I

L

T

T

E

E

A

H

P

P

A

D

V

I

R

A

A

K

I

I

S

S

F
|
F

T

T

G
|
G

S
x
G

T

V

A

A

A
x
S

G

G

Q

K

H

K

I
x
V

H

M

R

A

S

N

V

S

S

A

L

A

S

S

T

S

R

L

T

K

Q

E

-

V

-

T

M

M

E

E

L

L

G

G

G

G

K

K

N

S

P

P

L

L

I

I

V

I

M

A

E

E

D

D

A

A

D

N

L

L

D

D

R

L

A

A

V

A

D

D

L

I

T

A

I

M

K

M

G

A

G

N

L

F

S

Y

L

S

S

S

G

G

Q

Q

A

V

C

C

T

T

G

N

T

G

S

T

R

R

V

V

L

F

V

V

M

P

A

A

S

K

V

F

K

K

A

A

A

E

Y

F

T

E

E

H

K

K

L

I

L

L

A

E

K

R

V

V

K

G

T

R

L

I

K

R

I

A

G

G

S

D

G

L

M

F

T

A

P

D

G

D

M

T

D

N

V

F

G

G

P

P

L

L

A

V

T

S

R

F

K

P

Q

H

L

R

E

Q

T

N

V

V

L

L

G

R

Y

Y

V

I

E

E

A

S

G

G

K

K

S

S

E

E

-

G

A

A

T

R

H

L

L

L

C

C

G

G

G

G

D

D

R

V

L

L

G

K

G

G

E

E

P

G

Y

F

D

D

K

N

G

G

F

A

Y

W

V

V

S

A

P

P

A

T

V

V

F

F

T

T

G

D

V

C

T

T

Q

D

Q

D

M

M

R

T

I

I

A

V

R

R

E

E

E

E

I

I

F

F

G

G

P

P

V

V

I

M

A

S

I

I

I

L

E

S

V

Y

S

D

S

D

Y

E

A

A

D

E

A

V

I

I

A

R

K

R

A

A

N

N

D

A

T

T

E

E

Y

Y

G

G

L

L

S

A

A

A

A

G

I

V

V

V

T

T

S

P

N

D

P

L

R

N

Y

R

A

A

H

H

D

R

F

I

A

I

H

H

D

Q

I

L

Q

E

S

A

G

G

T

I

V

C

K

W

I

I

N

N

R

-

T

S

T

W

T

G

G

E

N

S

L

P

I

A

N

E

A

M

P

P

F

V

G

G

G

G

L

Y

K

K

Q

H

S

S

S

G

T

I

S

G

T

-

F

-

R

R

E

E

S

N

G

G

R

V

A

M

G

T

L

L

E

Q

F

S

Y

Y

T

T

Q

Q

I

V

K

K

T

S

V

I

binding adenosine-5'-diphosphate: I147 (= I152), G148 (≠ S153), K174 (= K179), G207 (≠ A212), G211 (= G216), F225 (= F230), G227 (= G232), G228 (≠ S233), S231 (≠ A236), V235 (≠ I240)

8uznA Crystal structure of betaine aldehyde dehydrogenase (betb) from klebsiella aerogenes (amp bound)
39% identity, 97% coverage: 12:482/486 of query aligns to 8:477/488 of 8uznA

query
sites
8uznA

Y

Y

I

I

N

H

G

G

E

K

W

F

S

V

K

A

S

A

A

T

S

S

G

G

R

K

T

T

F

F

D

E

N

T

V

I

N

N

P

P

A

A

D

-

T

T

A

G

D

E

I

V

V

L

G

A

R

T

F

V

Q

Q

A

A

S

A

T

G

A

R

D

E

D

D

A

V

Q

D

A

R

A

A

V

V

A

K

A

S

A

A

A

Q

A

Q

A

G

F

Q

D

K

A

V

W

W

K

A

K

A

T

M

P

S

I

A

S

M

K

A

R

R

A

S

K

R

I

I

L

L

N

R

G

K

A

A

A

V

D

D

Y

I

L

L

E

R

A

E

N

R

A

N

E

D

Q

E

I

L

A

A

E

R

E

L

L

E

T

T

R

L

E

D

E

T

G

G

K

K

A

P

L

L

N

S

-

E

L

T

S

A

K

A

D

V

E

D

V

I

L

V

R

T

S

G

A

A

Q

D

T

V

I

L

R

E

F

Y

Y

Y

A

A

V

G

E

L

G

I

Q

P

S

A

F

L

S

E

G

G

E

S

T

Q

Y

I

P

P

Q

L

D

R

D

D

P

S

D

S

M

F

I

-

V

V

Y

Y

S

T

Q

R

R

R

E

E

P

P

L

L

G

G

V

V

V

V

T

A

V

G

I
|
I

S
x
G

P

A

W

W

N

N

F

Y

P

P

V

I

S

Q

I

I

P

A

A

L

R

W

K

K

I

S

A

A

P

P

A

A

L

L

I

A

A

A

G

G

N

N

T

A

V

M

V

I

F

F

K
|
K

P

P

S
|
S

S
x
E

D

V

A

T

P

P

L

L

S

T

G

A

Y

L

R

K

L

L

A

A

Q

E

A

I

F

Y

V

R

E

E

A

A

G

G

I

L

P

P

K

D

G

G

V

V

L

F

N

N

F

V

I

L

T

P

G

G

R

I

A
x
G

G

A

D

E

V

T

G
|
G

A

Q

A

Y

I

L

T

T

E

E

A

H

P

P

A

D

V

I

R

A

A

K

I

I

S

S

F
|
F

T

T

G

G

S
x
G

T

V

A

A

A
x
S

G

G

Q

K

H
x
K

I

V

H

M

R

A

S

N

V

S

S

A

L

A

S

S

T

S

R

L

T

K

Q

E

-

V

-

T

M

M

E

E

L

L

G

G

G

G

K

K

N

S

P

P

L

L

I

I

V

I

M

A

E

E

D

D

A

A

D

N

L

L

D

D

R

L

A

A

V

A

D

D

L

I

T

A

I

M

K

M

G

A

G

N

L

F

S

Y

L

S

S

S

G

G

Q

Q

A

V

C

C

T

T

G

N

T

G

S

T

R

R

V

V

L

F

V

V

M

P

A

A

S

K

V

F

K

K

A

A

A

E

Y

F

T

E

E

H

K

K

L

I

L

L

A

E

K

R

V

V

K

G

T

R

L

I

K

R

I

A

G

G

S

D

G

L

M

F

T

A

P

D

G

D

M

T

D

N

V

F

G

G

P

P

L

L

A

V

T

S

R

F

K

P

Q

H

L

R

E

Q

T

N

V

V

L

L

G

R

Y

Y

V

I

E

E

A

S

G

G

K

K

S

S

E

E

-

G

A

A

T

R

H

L

L

L

C

C

G

G

G

G

D

D

R

V

L

L

G

K

G

G

E

E

P

G

Y

F

D

D

K

N

G

G

F

A

Y

W

V

V

S

A

P

P

A

T

V

V

F

F

T

T

G

D

V

C

T

T

Q

D

Q

D

M

M

R

T

I

I

A

V

R

R

E

E

E

E

I

I

F

F

G

G

P

P

V

V

I

M

A

S

I

I

I

L

E

S

V

Y

S

D

S

D

Y

E

A

A

D

E

A

V

I

I

A

R

K

R

A

A

N

N

D

A

T

T

E

E

Y

Y

G

G

L

L

S

A

A

A

A

G

I

V

V

V

T

T

S

P

N

D

P

L

R

N

Y

R

A

A

H

H

D

R

F

I

A

I

H

H

D

Q

I

L

Q

E

S

A

G

G

T

I

V

C

K

W

I

I

N

N

R

-

T

S

T

W

T

G

G

E

N

S

L

P

I

A

N

E

A

M

P

P

F

V

G

G

G

G

L

Y

K

K

Q

H

S

S

S

G

T

I

S

G

T

-

F

-

R

R

E

E

S

N

G

G

R

V

A

M

G

T

L

L

E

Q

F

S

Y

Y

T

T

Q

Q

I

V

K

K

T

S

V

I

binding adenosine monophosphate: I147 (= I152), G148 (≠ S153), K174 (= K179), S176 (= S181), E177 (≠ S182), G207 (≠ A212), G211 (= G216), F225 (= F230), G228 (≠ S233), S231 (≠ A236), K234 (≠ H239)

8uzmA Crystal structure of betaine aldehyde dehydrogenase (betb) from klebsiella aerogenes (NADPH bound)
39% identity, 97% coverage: 12:482/486 of query aligns to 8:477/488 of 8uzmA

query
sites
8uzmA

Y

Y

I

I

N

H

G

G

E

K

W

F

S

V

K

A

S

A

A

T

S

S

G

G

R

K

T

T

F

F

D

E

N

T

V

I

N

N

P

P

A

A

D

-

T

T

A

G

D

E

I

V

V

L

G

A

R

T

F

V

Q

Q

A

A

S

A

T

G

A

R

D

E

D

D

A

V

Q

D

A

R

A

A

V

V

A

K

A

S

A

A

A

Q

A

Q

A

G

F

Q

D

K

A

V

W

W

K

A

K

A

T

M

P

S

I

A

S

M

K

A

R

R

A

S

K

R

I

I

L

L

N

R

G

K

A

A

A

V

D

D

Y

I

L

L

E

R

A

E

N

R

A

N

E

D

Q

E

I

L

A

A

E

R

E

L

L

E

T

T

R

L

E

D

E

T

G

G

K

K

A

P

L

L

N

S

-

E

L

T

S

A

K

A

D

V

E

D

V

I

L

V

R

T

S

G

A

A

Q

D

T

V

I

L

R

E

F

Y

Y

Y

A

A

V

G

E

L

G

I

Q

P

S

A

F

L

S

E

G

G

E

S

T

Q

Y

I

P

P

Q

L

D

R

D

D

P

S

D

S

M

F

I

-

V

V

Y

Y

S

T

Q

R

R

R

E

E

P

P

L

L

G

G

V

V

V

V

T

A

V

G

I

I

S
x
G

P

A

W
|
W

N

N

F

Y

P

P

V

I

S

Q

I

I

P

A

A

L

R

W

K

K

I

S

A

A

P

P

A

A

L

L

I

A

A

A

G

G

N

N

T

A

V

M

V

I

F

F

K
|
K

P

P

S
|
S

S
x
E

D

V

A

T

P

P

L

L

S

T

G

A

Y

L

R

K

L

L

A

A

Q

E

A

I

F

Y

V

R

E

E

A

A

G

G

I

L

P

P

K

D

G

G

V

V

L

F

N

N

F

V

I

L

T

P

G

G

R

I

A
x
G

G

A

D

E

V

T

G
|
G

A

Q

A

Y

I

L

T

T

E

E

A

H

P

P

A

D

V

I

R

A

A

K

I

I

S

S

F
|
F

T
|
T

G
|
G

S
x
G

T

V

A

A

A
x
S

G

G

Q

K

H

K

I

V

H

M

R

A

S

N

V

S

S

A

L

A

S

S

T

S

R

L

T

K

Q

E

-

V

-

T

M

M

E
|
E

L

L

G
|
G

G

G

K

K

N

S

P

P

L

L

I

I

V

I

M

A

E

E

D

D

A

A

D

N

L

L

D

D

R

L

A

A

V

A

D

D

L

I

T

A

I

M

K

M

G

A

G

N

L

F

S

Y

L

S

S

S

G

G

Q

Q

A

V

C
|
C

T

T

G

N

T

G

S

T

R

R

V

V

L

F

V

V

M

P

A

A

S

K

V

F

K

K

A

A

A

E

Y

F

T

E

E

H

K

K

L

I

L

L

A

E

K

R

V

V

K

G

T

R

L

I

K

R

I

A

G

G

S

D

G

L

M

F

T

A

P

D

G

D

M

T

D

N

V

F

G

G

P

P

L

L

A

V

T

S

R

F

K

P

Q

H

L

R

E

Q

T

N

V

V

L

L

G

R

Y

Y

V

I

E

E

A

S

G

G

K

K

S

S

E

E

-

G

A

A

T

R

H

L

L

L

C

C

G

G

G

G

D

D

R

V

L

L

G

K

G

G

E

E

P

G

Y

F

D

D

K

N

G

G

F

A

Y

W

V

V

S

A

P

P

A

T

V

V

F

F

T

T

G

D

V

C

T

T

Q

D

Q

D

M

M

R

T

I

I

A

V

R

R

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

I

M

A

S

I

I

I

L

E

S

V

Y

S

D

S

D

Y

E

A

A

D

E

A

V

I

I

A

R

K

R

A

A

N

N

D

A

T

T

E

E

Y

Y

G

G

L

L

S

A

A

A

A

G

I

V

V

V

T

T

S

P

N

D

P

L

R

N

Y

R

A

A

H

H

D

R

F

I

A

I

H

H

D

Q

I

L

Q

E

S

A

G

G

T

I

V

C

K

W

I

I

N

N

R

-

T

S

T

W

T

G

G

E

N

S

L

P

I

A

N

E

A

M

P

P

F

V

G

G

G

G

L

Y

K

K

Q

H

S

S

S

G

T

I

S

G

T

-

F

-

R

R

E

E

S

N

G

G

R

V

A

M

G

T

L

L

E

Q

F

S

Y

Y

T

T

Q

Q

I

V

K

K

T

S

V

I

binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: G148 (≠ S153), W150 (= W155), K174 (= K179), S176 (= S181), E177 (≠ S182), G207 (≠ A212), G211 (= G216), F225 (= F230), T226 (= T231), G227 (= G232), G228 (≠ S233), S231 (≠ A236), E250 (= E253), G252 (= G255), C284 (= C287), E385 (= E387), F387 (= F389)

8uzkA Crystal structure of betaine aldehyde dehydrogenase (betb) from klebsiella aerogenes (NADP+ bound)
39% identity, 97% coverage: 12:482/486 of query aligns to 8:477/488 of 8uzkA

query
sites
8uzkA

Y

Y

I

I

N

H

G

G

E

K

W

F

S

V

K

A

S

A

A

T

S

S

G

G

R

K

T

T

F

F

D

E

N

T

V

I

N

N

P

P

A

A

D

-

T

T

A

G

D

E

I

V

V

L

G

A

R

T

F

V

Q

Q

A

A

S

A

T

G

A

R

D

E

D

D

A

V

Q

D

A

R

A

A

V

V

A

K

A

S

A

A

A

Q

A

Q

A

G

F

Q

D

K

A

V

W

W

K

A

K

A

T

M

P

S

I

A

S

M

K

A

R

R

A

S

K

R

I

I

L

L

N

R

G

K

A

A

A

V

D

D

Y

I

L

L

E

R

A

E

N

R

A

N

E

D

Q

E

I

L

A

A

E

R

E

L

L

E

T

T

R

L

E

D

E

T

G

G

K

K

A

P

L

L

N

S

-

E

L

T

S

A

K

A

D

V

E

D

V

I

L

V

R

T

S

G

A

A

Q

D

T

V

I

L

R

E

F

Y

Y

Y

A

A

V

G

E

L

G

I

Q

P

S

A

F

L

S

E

G

G

E

S

T

Q

Y

I

P

P

Q

L

D

R

D

D

P

S

D

S

M

F

I

-

V

V

Y

Y

S

T

Q

R

R

R

E

E

P

P

L

L

G

G

V

V

V

V

T

A

V

G

I
|
I

S
x
G

P

A

W
|
W

N
|
N

F

Y

P

P

V

I

S

Q

I

I

P

A

A

L

R

W

K

K

I

S

A

A

P

P

A

A

L

L

I

A

A

A

G

G

N

N

T

A

V

M

V

I

F

F

K
|
K

P

P

S
|
S

S
x
E

D

V

A

T

P

P

L

L

S

T

G

A

Y

L

R

K

L

L

A

A

Q

E

A

I

F

Y

V

R

E

E

A

A

G

G

I

L

P

P

K

D

G

G

V

V

L

F

N

N

F

V

I

L

T

P

G

G

R

I

A
x
G

G

A

D

E

V

T

G
|
G

A

Q

A

Y

I

L

T

T

E

E

A

H

P

P

A

D

V

I

R

A

A

K

I

I

S

S

F
|
F

T

T

G
|
G

S
x
G

T

V

A

A

A
x
S

G

G

Q

K

H

K

I

V

H

M

R

A

S

N

V

S

S

A

L

A

S

S

T

S

R

L

T

K

Q

E

-

V

-

T

M

M

E
|
E

L

L

G

G

G

G

K

K

N

S

P

P

L

L

I

I

V

I

M

A

E

E

D

D

A

A

D

N

L

L

D

D

R

L

A

A

V

A

D

D

L

I

T

A

I

M

K

M

G

A

G

N

L

F

S

Y

L

S

S

S

G

G

Q

Q

A

V

C

C

T

T

G

N

T

G

S

T

R

R

V

V

L

F

V

V

M

P

A

A

S

K

V

F

K

K

A

A

A

E

Y

F

T

E

E

H

K

K

L

I

L

L

A

E

K

R

V

V

K

G

T

R

L

I

K

R

I

A

G

G

S

D

G

L

M

F

T

A

P

D

G

D

M

T

D

N

V

F

G

G

P

P

L

L

A

V

T

S

R

F

K

P

Q

H

L

R

E

Q

T

N

V

V

L

L

G

R

Y

Y

V

I

E

E

A

S

G

G

K

K

S

S

E

E

-

G

A

A

T

R

H

L

L

L

C

C

G

G

G

G

D

D

R

V

L

L

G

K

G

G

E

E

P

G

Y

F

D

D

K

N

G

G

F

A

Y

W

V

V

S

A

P

P

A

T

V

V

F

F

T

T

G

D

V

C

T

T

Q

D

Q

D

M

M

R

T

I

I

A

V

R

R

E

E

E

E

I

I

F
|
F

G

G

P

P

V

V

I

M

A

S

I

I

I

L

E

S

V

Y

S

D

S

D

Y

E

A

A

D

E

A

V

I

I

A

R

K

R

A

A

N

N

D

A

T

T

E

E

Y

Y

G

G

L

L

S

A

A

A

A

G

I

V

V

V

T

T

S

P

N

D

P

L

R

N

Y

R

A

A

H

H

D

R

F

I

A

I

H

H

D

Q

I

L

Q

E

S

A

G

G

T

I

V

C

K

W

I

I

N

N

R

-

T

S

T

W

T

G

G

E

N

S

L

P

I

A

N

E

A

M

P

P

F

V

G

G

G

G

L

Y

K

K

Q

H

S

S

S

G

T

I

S

G

T

-

F

-

R

R

E

E

S

N

G

G

R

V

A

M

G

T

L

L

E

Q

F

S

Y

Y

T

T

Q

Q

I

V

K

K

T

S

V

I

binding nadp nicotinamide-adenine-dinucleotide phosphate: I147 (= I152), G148 (≠ S153), W150 (= W155), N151 (= N156), K174 (= K179), S176 (= S181), E177 (≠ S182), G207 (≠ A212), G211 (= G216), F225 (= F230), G227 (= G232), G228 (≠ S233), S231 (≠ A236), E250 (= E253), F387 (= F389)

5gtlA NADPH complex structure of aldehyde dehydrogenase from bacillus cereus
38% identity, 98% coverage: 6:483/486 of query aligns to 14:487/491 of 5gtlA

query
sites
5gtlA

T

N

D

E

E

E

F

I

N

K

N

M

Y

F

I

I

N

N

G

G

E

E

W

F

S

V

K

S

S

A

A

I

S

G

G

G

R

K

T

T

F

F

D

E

N

T

V

Y

N

N

P

P

A

A

D

-

T

T

A

E

D

D

I

V

V

L

G

A

R

V

F

V

Q

C

A

E

S

A

T

Q

A

E

D

E

D

D

A

I

Q

D

A

A

A

A

V

V

A

K

A

A

A

A

A

R

A

S

A

A

F

F

D

E

A

S

-

G

-

P

W

W

K

A

K

E

T

M

P

T

I

T

S

A

K

E

R

R

A

A

K

H

I

L

L

I

N

Y

G

K

A

L

A

A

D

D

Y

L

L

I

E

E

A

E

N

H

A

R

E

E

Q

E

I

L

A

A

E

Q

E

L

L

E

T

A

R

L

E

D

E

N

G

G

K

K

A

P

L

Y

N

Q

L

V

S

A

-

L

K

D

D

D

E

D

V

I

L

S

R

A

S

T

A

V

Q

E

T

N

I

Y

R

R

F

Y

Y

Y

A

A

V

G

E

W

G

T

Q

T

S

K

F

I

S

I

G

G

E

Q

T

T

Y

I

P

P

Q

I

D

S

D

K

P

-

D

D

M

Y

I

L

V

N

Y

Y

S

T

Q

R

R

H

E

E

P

P

L

V

G

G

V

V

V

V

T

G

V

Q

I
|
I

S

I

P
|
P

W

W

N
|
N

F

F

P

P

V

L

S

V

I

M

P

S

A

S

R

W

K

K

I

M

A

G

P

A

A

A

L

L

I

A

A

T

G

G

N

C

T

T

V

I

V

V

F

L

K
|
K

P

P

S
x
A

S
x
E

D
x
Q

A

T

P

P

L

L

S

S

G

L

Y

L

R

Y

L

A

A

A

Q

K

A

L

F

F

V

K

E

E

A

A

G

G

I

F

P

P

K

N

G

G

V

V

L

V

N

N

F

F

I

V

T

P

G

G

R

F

A
x
G

G

P

D

E

V

A

G
|
G

A

A

A

A

I

I

T

V

E

N

A

H

P

H

A

D

V

I

R

D

A

K

I

V

S

A

F

F

T

T

G
|
G

S
|
S

T

T

A

V

A
x
T

G

G

Q

K

H

Y

I

I

H

M

R

R

-

Q

S

S

V

A

S

E

L

M

S

I

T

K

R

H

T

V

Q

T

M

L

E
|
E

L
|
L

G

G

G

G

K

K

N

S

P

P

L

N

I

I

V

I

M

L

E

E

D

D

A

A

D

D

L

L

D

E

R

E

A

A

V

I

D

N

L

G

T

A

I

F

K

Q

G

G

G

I

L

M

S

Y

L

N

S

H

G

G

Q

Q

A

N

C
|
C

T

S

G

A

T

G

S

S

R

R

V

V

L

F

V

V

M

H

A

R

S

K

V

H

K

Y

A

E

A

T

Y

V

T

V

E

D

K

A

L

L

L

V

A

K

K

M

V

A

K

N

T

N

L

V

K

K

I

L

G

G

S

A

G

G

M

M

T

E

P

K

G

E

M

T

D

E

V

M

G

G

P

P

L

L

A

V

T

S

R

K

K

K

Q

Q

L

Q

E

E

T

R

V

V

L

L

G

N

Y

Y

V

I

E

E

A

Q

G

G

K

K

S

K

E

E

-

G

A

A

T

T

H

V

L

A

C

A

G

G

G

G

D

E

R

R

L

-

G

-

G

-

E

-

P

A

Y

L

D

E

K

K

G

G

F

Y

Y

F

V

V

S

K

P

P

A

T

V

V

F

F

T

T

G

D

V

V

T

T

Q

D

Q

D

M

M

R

T

I

I

A

V

R

K

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

I

V

A

V

I

V

I

L

E

P

V

F

S

D

S

S

Y

T

A

E

D

E

A

V

I

I

A

E

K

R

A

A

N

N

D

N

T

S

E

S

Y

Y

G

G

L

L

S

A

A

A

A

G

I

V

V

W

T

T

S

Q

N

N

P

I

R

K

Y

T

A

G

H

H

D

Q

F

V

A

A

H

N

D

K

I

L

Q

K

S

A

G

G

T

T

V

V

K

W

I

I

N

N

R

D

T

Y

T

N

T

L

G

E

N

N

L

A

I

A

N

-

A

A

P

P

F

F

G

G

G

G

L

Y

K

K

Q

Q

S

S

S

G

T

I

S

G

T

-

F

-

R

R

E
|
E

S

L

G

G

R

S

A

Y

G

A

L

L

E

D

F

N

Y

Y

T

T

Q

E

I

V

K

K

T

S

V

V

Y

W

active site: N165 (= N156), K188 (= K179), E263 (= E253), C297 (= C287), E394 (= E387), E471 (= E467)
binding nadph dihydro-nicotinamide-adenine-dinucleotide phosphate: I161 (= I152), P163 (= P154), K188 (= K179), A190 (≠ S181), E191 (≠ S182), Q192 (≠ D183), G221 (≠ A212), G225 (= G216), G241 (= G232), S242 (= S233), T245 (≠ A236), L264 (= L254), C297 (= C287), E394 (= E387), F396 (= F389)

5gtkA NAD+ complex structure of aldehyde dehydrogenase from bacillus cereus
38% identity, 98% coverage: 6:483/486 of query aligns to 14:487/491 of 5gtkA

query
sites
5gtkA

T

N

D

E

E

E

F

I

N

K

N

M

Y

F

I

I

N

N

G

G

E

E

W

F

S

V

K

S

S

A

A

I

S

G

G

G

R

K

T

T

F

F

D

E

N

T

V

Y

N

N

P

P

A

A

D

-

T

T

A

E

D

D

I

V

V

L

G

A

R

V

F

V

Q

C

A

E

S

A

T

Q

A

E

D

E

D

D

A

I

Q

D

A

A

A

A

V

V

A

K

A

A

A

A

A

R

A

S

A

A

F

F

D

E

A

S

-

G

-

P

W

W

K

A

K

E

T

M

P

T

I

T

S

A

K

E

R

R

A

A

K

H

I

L

L

I

N

Y

G

K

A

L

A

A

D

D

Y

L

L

I

E

E

A

E

N

H

A

R

E

E

Q

E

I

L

A

A

E

Q

E

L

L

E

T

A

R

L

E

D

E

N

G

G

K

K

A

P

L

Y

N

Q

L

V

S

A

-

L

K

D

D

D

E

D

V

I

L

S

R

A

S

T

A

V

Q

E

T

N

I

Y

R

R

F

Y

Y

Y

A

A

V

G

E

W

G

T

Q

T

S

K

F

I

S

I

G

G

E

Q

T

T

Y

I

P

P

Q

I

D

S

D

K

P

-

D

D

M

Y

I

L

V

N

Y

Y

S

T

Q

R

R

H

E

E

P

P

L

V

G

G

V

V

V

V

T

G

V

Q

I
|
I

S
x
I

P
|
P

W
|
W

N
|
N

F

F

P

P

V

L

S

V

I

M

P

S

A

S

R

W

K

K

I

M

A

G

P

A

A

A

L

L

I

A

A

T

G

G

N

C

T

T

V

I

V

V

F

L

K
|
K

P

P

S

A

S
x
E

D

Q

A

T

P

P

L

L

S

S

G

L

Y

L

R

Y

L

A

A

A

Q

K

A

L

F

F

V

K

E

E

A

A

G

G

I

F

P

P

K

N

G

G

V

V

L

V

N

N

F

F

I

V

T

P

G

G

R

F

A
x
G

G

P

D

E

V

A

G
|
G

A
|
A

A

A

I

I

T

V

E

N

A

H

P

H

A

D

V

I

R

D

A

K

I

V

S

A

F
|
F

T

T

G
|
G

S
|
S

T

T

A

V

A
x
T

G

G

Q

K

H
x
Y

I

I

H

M

R

R

-

Q

S

S

V

A

S

E

L

M

S

I

T

K

R

H

T

V

Q

T

M

L

E
|
E

L
|
L

G

G

G

G

K

K

N

S

P

P

L

N

I

I

V

I

M

L

E

E

D

D

A

A

D

D

L

L

D

E

R

E

A

A

V

I

D

N

L

G

T

A

I

F

K

Q

G

G

G

I

L

M

S

Y

L

N

S

H

G

G

Q

Q

A

N

C
|
C

T

S

G

A

T

G

S

S

R

R

V

V

L

F

V

V

M

H

A

R

S

K

V

H

K

Y

A

E

A

T

Y

V

T

V

E

D

K

A

L

L

L

V

A

K

K

M

V

A

K

N

T

N

L

V

K

K

I

L

G

G

S

A

G

G

M

M

T

E

P

K

G

E

M

T

D

E

V

M

G

G

P

P

L

L

A

V

T

S

R

K

K

K

Q
|
Q

L

Q

E

E

T
x
R

V

V

L

L

G

N

Y

Y

V

I

E

E

A

Q

G

G

K

K

S

K

E

E

-

G

A

A

T

T

H

V

L

A

C

A

G

G

G

G

D

E

R

R

L

-

G

-

G

-

E

-

P

A

Y

L

D

E

K

K

G

G

F

Y

Y

F

V

V

S

K

P

P

A

T

V

V

F

F

T

T

G

D

V

V

T

T

Q

D

Q

D

M

M

R

T

I

I

A

V

R

K

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

I

V

A

V

I

V

I

L

E

P

V

F

S

D

S

S

Y

T

A

E

D

E

A

V

I

I

A

E

K

R

A

A

N

N

D

N

T

S

E

S

Y

Y

G

G

L

L

S

A

A

A

A

G

I

V

V

W

T

T

S

Q

N

N

P

I

R

K

Y

T

A

G

H

H

D

Q

F

V

A

A

H

N

D

K

I

L

Q

K

S

A

G

G

T

T

V

V

K

W

I

I

N

N

R

D

T

Y

T

N

T

L

G

E

N

N

L

A

I

A

N

-

A

A

P

P

F

F

G

G

G

G

L

Y

K

K

Q

Q

S

S

S

G

T

I

S

G

T

-

F

-

R

R

E
|
E

S

L

G

G

R

S

A

Y

G

A

L

L

E

D

F

N

Y

Y

T

T

Q

E

I

V

K

K

T

S

V

V

Y

W

active site: N165 (= N156), K188 (= K179), E263 (= E253), C297 (= C287), E394 (= E387), E471 (= E467)
binding nicotinamide-adenine-dinucleotide: I161 (= I152), I162 (≠ S153), P163 (= P154), W164 (= W155), K188 (= K179), E191 (≠ S182), G221 (≠ A212), G225 (= G216), A226 (= A217), F239 (= F230), G241 (= G232), S242 (= S233), T245 (≠ A236), Y248 (≠ H239), L264 (= L254), C297 (= C287), Q344 (= Q334), R347 (≠ T337), E394 (= E387), F396 (= F389)

6wsbA Crystal structure of a betaine aldehyde dehydrogenase from burkholderia pseudomallei bound to cofactor NAD (see paper)
41% identity, 97% coverage: 12:482/486 of query aligns to 9:477/489 of 6wsbA

query
sites
6wsbA

Y

Y

I

I

N

A

G

G

E

A

W

H

S

A

K

D

S

A

A

T

S

S

G

G

R

K

T

T

F

F

D

D

N

T

V

F

N

D

P

P

A

A

D

-

T

T

A

G

D

E

I

L

V

L

G

A

R

R

F

V

Q

Q

A

Q

S

A

T

S

A

A

D

D

D

D

A

V

Q

D

A

R

A

A

V

V

A

A

A

S

A

A

A

R

A

E

A

G

F

Q

D

R

A

E

W

W

K

A

K

A

T

M

P

T

I

A

S

M

K

Q

R

R

A

S

K

R

I

I

L

L

N

R

G

R

A

A

A

V

D

E

Y

L

L

L

E

R

A

E

N

R

A

N

E

D

Q

A

I

L

A

A

E

E

E

L

L

E

T

M

R

R

E

D

E

T

G

G

K

K

A

P

L

I

N

A

L

E

S

T

K

R

D

A

-

V

E

D

V

I

L

V

R

T

S

G

A

A

Q

D

T

V

I

I

R

E

F

Y

Y

Y

A

A

V

G

E

L

G

A

Q

T

S

A

F

I

S

E

G

G

E

L

T

Q

Y

V

P

P

Q

L

D

R

D

-

P

P

D

E

M

S

I

F

V

V

Y

Y

S

T

Q

R

R

R

E

E

P

P

L

L

G

G

V

V

V

C

T

A

V

G

I
|
I

S
x
G

P
x
A

W
|
W

N
|
N

F

Y

P

P

V

I

S

Q

I

I

P

A

A

C

R

W

K

K

I

S

A

A

P

P

A

A

L

L

I

A

A

A

G

G

N

N

T

A

V

M

V

I

F

F

K
|
K

P

P

S

S

S
x
E

D

V

A

T

P

P

L

L

S

S

G

A

Y

L

R

K

L

L

A

A

Q

E

A

I

F

Y

V

T

E

E

A

A

G

G

I

V

P

P

K

A

G

G

V

V

L

F

N

N

F

V

I

V

T

Q

G

G

R

D

A

-

G
|
G

D

S

V

V

G
|
G

A
|
A

A

L

I

L

T

S

E

A

A

H

P

P

A

G

V

I

R

A

A

K

I

V

S

S

F
|
F

T
|
T

G
|
G

S
x
G

T

V

A

E

A
x
T

G

G

Q

K

H

K

I
x
V

H

M

R

S

S

L

V

A

S

G

L

A

S

S

T

S

R

L

T

K

Q

E

-

V

-

T

M

M

E
|
E

L
|
L

G
|
G

G

G

K

K

N

S

P

P

L

L

I

I

V

V

M

F

E

D

D

D

A

A

D

D

L

L

D

D

R

R

A

A

V

A

D

D

L

I

T

A

I

V

K

T

G

A

G

N

L

F

S

F

L

S

S

A

G

G

Q

Q

A

V

C
|
C

T

T

G

N

T

G

S

T

R

R

V

V

L

F

V

V

M

Q

A

Q

S

A

V

V

K

K

A

D

A

A

Y

F

T

V

E

E

K

R

L

V

L

L

A

A

K

R

V

V

K

A

T

R

L

I

K

R

I

V

G

G

S

K

G

P

M

S

T

D

P

S

G

D

M

T

D

N

V

F

G

G

P

P

L

L

A

A

T

S

R

A

K

A

Q

Q

L

L

E

D

T

K

V

V

L

L

G

G

Y

Y

V

I

E

D

A

S

G

G

K

K

S

A

E

E

-

G

A

A

T

K

H

L

L

L

C

A

G

G

G

G

D

A

R

R

L

L

G

V

G

N

E

D

P

H

Y

F

D

A

K

S

G

G

F

Q

Y

Y

V

V

S

A

P

P

A

T

V

V

F

F

T

G

G

D

V

C

T

R

Q

D

Q

D

M

M

R

R

I

I

A

V

R

R

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

I

M

A

S

I

I

I

L

E

S

V

F

S

E

S

T

Y

E

A

D

D

E

A

A

I

I

A

A

K

R

A

A

N

N

D

A

T

T

E

D

Y

Y

G

G

L

L

S

A

A

A

A

G

I

V

V

V

T

T

S

E

N

N

P

L

R

S

Y

R

A

A

H

H

D

R

F

A

A

I

H

H

D

R

I

L

Q

E

S

A

G

G

T

I

V

C

K

W

I

I

N

N

R

-

T

T

T

W

T

G

G

E

N

S

L

P

I

A

N

E

A

M

P

P

F

V

G

G

G

G

L

Y

K

K

Q

Q

S

S

S

G

T

V

S

G

T

-

F

-

R

R

E
|
E

S

N

G

G

R

I

A

T

G

T

L

L

E

E

F

H

Y

Y

T

T

Q

R

I

I

K

K

T

S

V

V

active site: N152 (= N156), E250 (= E253), C284 (= C287), E462 (= E467)
binding nicotinamide-adenine-dinucleotide: I148 (= I152), G149 (≠ S153), A150 (≠ P154), W151 (= W155), N152 (= N156), K175 (= K179), E178 (≠ S182), G208 (= G213), G211 (= G216), A212 (= A217), F225 (= F230), T226 (= T231), G227 (= G232), G228 (≠ S233), T231 (≠ A236), V235 (≠ I240), E250 (= E253), L251 (= L254), G252 (= G255), C284 (= C287), E385 (= E387), F387 (= F389)

7radA Crystal structure analysis of aldh1b1
38% identity, 97% coverage: 12:482/486 of query aligns to 16:484/493 of 7radA

query
sites
7radA

Y

F

I

I

N

N

G

N

E

E

W

W

S

Q

K

D

S

A

A

V

S

S

G

K

R

K

T

T

F

F

D

P

N

T

V

V

N

N

P

P

A

T

D

-

T

T

A

G

D

E

I

V

V

I

G

G

R

H

F

V

Q

A

A

E

S

G

T

D

A

R

D

A

D

D

A

V

Q

D

A

R

A

A

V

V

A

K

A

A

A

A

A

R

A

E

A

A

F

F

-

R

-

L

-

G

D

S

A

P

W

W

K

R

K

R

T

M

P

D

I

A

S

S

K

E

R

R

A

G

K

R

I

L

L

L

N

N

G

R

A

L

A

A

D

D

Y

L

L

V

E

E

A

R

N

D

A

R

E

V

Q

Y

I

L

A

A

E

S

E

L

L

E

T

T

R

L

E

D

E

N

G

G

K

K

A

P

L

F

N

Q

-

E

-

S

-

Y

-

A

L
|
L

S

D

K

L

D

D

E
|
E

V

V

L

I

R

K

S

-

A

-

Q

-

T

V

I

Y

R

R

F

Y

Y

F

A

A

V

G

E

W

G

A

Q

D

S

K

F

W

S

H

G

G

E

K

T

T

Y

I

P

P

Q

M

D

D

D

G

P

-

D

Q

M

H

I

F

V

C

Y

F

S

T

Q

R

R

H

E

E

P

P

L

V

G

G

V

V

V

C

T

G

V

Q

I
|
I

S
x
I

P
|
P

W
|
W

N
|
N

F
|
F

P

P

V

L

S

V

I
x
M

P

Q

A

G

R

W

K

K

I

L

A

A

P

P

A

A

L

L

I

A

A

T

G

G

N

N

T

T

V

V

V

V

F

M

K
|
K

P

V

S

A

S
x
E

D

Q

A

T

P

P

L

L

S

S

G

A

Y

L

R

Y

L

L

A

A

Q

S

A

L

F

I

V

K

E

E

A

A

G

G

I

F

P

P

K

P

G

G

V

V

L

V

N

N

F

I

I

I

T

T

G

G

R

Y

A
x
G

G

P

D

T

V

A

G
|
G

A
|
A

A

A

I

I

T

A

E

Q

A

H

P

M

A

D

V

V

R

D

A

K

I

V

S

A

F

F

T
|
T

G
|
G

S
|
S

T

T

A

E

A
x
V

G

G

Q

H

H

L

I

I

H

Q

R

K

S

A

V

A

S

G

L

D

S

S

T

N

-

L

-

K

R

R

T

V

Q

T

M

L

E
|
E

L
|
L

G

G

G

G

K

K

N

S

P

P

L

S

I

I

V

V

M

L

E

A

D

D

A

A

D

D

L

M

D

E

R

H

A

A

V

V

D

E

L

Q

T

C

I

H

K
x
E

G

A

G

L

L

F

S
x
F

L

N

S

M

G

G

Q

Q

A

C

C
|
C

T

C

G

A

T

G

S

S

R

R

V

T

L

F

V

V

M

E

A

E

S

S

V

I

K

Y

A

N

A

E

Y

F

T

L

E

E

K

R

L

T

L

V

A

E

K

K

V

A

K

K

T

Q

L

R

K

K

I

V

G

G

S

N

G

P

M

F

T

E

P

L

G

D

M

T

D

Q

V

Q

G

G

P

P

L

Q

A

V

T

D

R

K

K

E

Q

Q

L

F

E

E

T

R

V

V

L

L

G

G

Y

Y

V

I

E

Q

A

L

G

G

K

Q

S

K

E

E

-

G

A

A

T

K

H

L

L

L

C

C

G

G

G

G

D

E

R

R

L

F

G

G

G

-

E

-

P

-

Y

-

D

E

K

R

G

G

F

F

Y

F

V

I

S

K

P

P

A

T

V

V

F

F

T

G

G

G

V

V

T

Q

Q

D

Q

D

M

M

R

R

I

I

A

A

R

K

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

I

Q

A

P

I

L

I

F

E

K

V

F

S

K

S

K

Y

I

A

E

D

E

A

V

I

V

A

E

K

R

A

A

N

N

D

N

T

T

E

R

Y

Y

G

G

L

L

S

A

A

A

A

A

I

V

V

F

T

T

S

R

N

D

P

L

R

D

Y

K

A

A

H

M

D

Y

F

F

A

T

H

Q

D

A

I

L

Q

Q

S

A

G

G

T

T

V

V

K

W

I

V

N

N

R

-

T

-

T

-

T

T

G

Y

N
|
N

L

I

I
x
V

-

T

-

C

N

H

A

T

P

P

F

F

G

G

G

G

L

F

K

K

Q

E

S

S

S

G

T

N

S

G

T

-

F

-

R

R

E

E

S

L

G

G

R

E

A

D

G

G

L

L

E

K

F

A

Y

Y

T

T

Q

E

I

V

K

K

T

T

V

V

binding nicotinamide-adenine-dinucleotide: I158 (= I152), I159 (≠ S153), P160 (= P154), W161 (= W155), N162 (= N156), M167 (≠ I161), K185 (= K179), E188 (≠ S182), G218 (≠ A212), G222 (= G216), A223 (= A217), T237 (= T231), G238 (= G232), S239 (= S233), V242 (≠ A236), E261 (= E253), L262 (= L254), C295 (= C287), E392 (= E387), F394 (= F389)
binding 3-(2-methoxyphenyl)-1-(4-phenylphenyl)-6,7,8,9-tetrahydro-5~{H}-imidazo[1,2-a][1,3]diazepine: L113 (= L103), E117 (= E107), F163 (= F157), E285 (≠ K277), F289 (≠ S281), N450 (= N448), V452 (≠ I450)

7mjdA Crystal structure analysis of aldh1b1
38% identity, 97% coverage: 12:482/486 of query aligns to 16:484/493 of 7mjdA

query
sites
7mjdA

Y

F

I

I

N

N

G

N

E

E

W

W

S

Q

K

D

S

A

A

V

S

S

G

K

R

K

T

T

F

F

D

P

N

T

V

V

N

N

P

P

A

T

D

-

T

T

A

G

D

E

I

V

V

I

G

G

R

H

F

V

Q

A

A

E

S

G

T

D

A

R

D

A

D

D

A

V

Q

D

A

R

A

A

V

V

A

K

A

A

A

A

A

R

A

E

A

A

F

F

-

R

-

L

-

G

D

S

A

P

W

W

K

R

K

R

T

M

P

D

I

A

S

S

K

E

R

R

A

G

K

R

I

L

L

L

N

N

G

R

A

L

A

A

D

D

Y

L

L

V

E

E

A

R

N

D

A

R

E

V

Q

Y

I

L

A

A

E

S

E

L

L

E

T

T

R

L

E

D

E

N

G

G

K

K

A

P

L

F

N

Q

-

E

-

S

-

Y

-

A

L

L

S

D

K

L

D

D

E
|
E

V

V

L

I

R

K

S

-

A

-

Q

-

T

V

I

Y

R

R

F

Y

Y

F

A

A

V

G

E

W

G

A

Q

D

S

K

F

W

S

H

G

G

E

K

T

T

Y

I

P

P

Q

M

D

D

D

G

P

-

D

Q

M

H

I

F

V

C

Y

F

S

T

Q

R

R

H

E

E

P

P

L

V

G

G

V

V

V

C

T

G

V

Q

I
|
I

S
x
I

P
|
P

W
|
W

N
|
N

F

F

P

P

V

L

S

V

I
x
M

P

Q

A

G

R

W

K

K

I

L

A

A

P

P

A

A

L

L

I

A

A

T

G

G

N

N

T

T

V

V

V

V

F

M

K
|
K

P

V

S

A

S
x
E

D

Q

A

T

P

P

L

L

S

S

G

A

Y

L

R

Y

L

L

A

A

Q

S

A

L

F

I

V

K

E

E

A

A

G

G

I

F

P

P

K

P

G

G

V

V

L

V

N

N

F

I

I

I

T

T

G

G

R

Y

A
x
G

G

P

D

T

V

A

G
|
G

A

A

A

A

I

I

T

A

E

Q

A

H

P

M

A

D

V

V

R

D

A

K

I

V

S

A

F
|
F

T
|
T

G
|
G

S
|
S

T

T

A

E

A
x
V

G

G

Q

H

H

L

I

I

H

Q

R

K

S

A

V

A

S

G

L

D

S

S

T

N

-

L

-

K

R

R

T

V

Q

T

M

L

E
|
E

L
|
L

G

G

G

G

K

K

N

S

P

P

L

S

I

I

V

V

M

L

E

A

D

D

A

A

D

D

L

M

D

E

R

H

A

A

V

V

D

E

L

Q

T

C

I

H

K
x
E

G

A

G

L

L

F

S
x
F

L

N

S

M

G

G

Q

Q

A

C

C
|
C

T

C

G

A

T

G

S

S

R

R

V

T

L

F

V

V

M

E

A

E

S

S

V

I

K

Y

A

N

A

E

Y

F

T

L

E

E

K

R

L

T

L

V

A

E

K

K

V

A

K

K

T

Q

L

R

K

K

I

V

G

G

S

N

G

P

M

F

T

E

P

L

G

D

M

T

D

Q

V

Q

G

G

P

P

L

Q

A

V

T

D

R

K

K

E

Q

Q

L

F

E

E

T

R

V

V

L

L

G

G

Y

Y

V

I

E

Q

A

L

G

G

K

Q

S

K

E

E

-

G

A

A

T

K

H

L

L

L

C

C

G

G

G

G

D

E

R

R

L

F

G

G

G

-

E

-

P

-

Y

-

D

E

K

R

G

G

F

F

Y

F

V

I

S

K

P

P

A

T

V

V

F

F

T

G

G

G

V

V

T

Q

Q

D

Q

D

M

M

R

R

I

I

A

A

R

K

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

I

Q

A

P

I

L

I

F

E

K

V

F

S

K

S

K

Y

I

A

E

D

E

A

V

I

V

A

E

K

R

A

A

N

N

D

N

T

T

E

R

Y

Y

G

G

L

L

S

A

A

A

A

A

I

V

V

F

T

T

S

R

N

D

P

L

R

D

Y

K

A

A

H

M

D

Y

F

F

A

T

H

Q

D

A

I

L

Q

Q

S

A

G

G

T

T

V

V

K

W

I

V

N

N

R

-

T

-

T

-

T

T

G

Y

N
|
N

L

I

I
x
V

-

T

-

C

N

H

A

T

P

P

F

F

G

G

G

G

L

F

K

K

Q

E

S

S

S

G

T

N

S

G

T

-

F

-

R

R

E

E

S

L

G

G

R

E

A

D

G

G

L

L

E

K

F

A

Y

Y

T

T

Q

E

I

V

K

K

T

T

V

V

binding nicotinamide-adenine-dinucleotide: I158 (= I152), I159 (≠ S153), P160 (= P154), W161 (= W155), N162 (= N156), M167 (≠ I161), K185 (= K179), E188 (≠ S182), G218 (≠ A212), G222 (= G216), F236 (= F230), T237 (= T231), G238 (= G232), S239 (= S233), V242 (≠ A236), E261 (= E253), L262 (= L254), C295 (= C287), E392 (= E387), F394 (= F389)
binding 8-(2-methoxyphenyl)-10-(4-phenylphenyl)-1$l^{4},8-diazabicyclo[5.3.0]deca-1(7),9-diene: E117 (= E107), E285 (≠ K277), F289 (≠ S281), N450 (= N448), V452 (≠ I450)

7mjcA Crystal structure analysis of aldh1b1
38% identity, 97% coverage: 12:482/486 of query aligns to 16:484/493 of 7mjcA

query
sites
7mjcA

Y

F

I

I

N

N

G

N

E

E

W

W

S

Q

K

D

S

A

A

V

S

S

G

K

R

K

T

T

F

F

D

P

N

T

V

V

N

N

P

P

A

T

D

-

T

T

A

G

D

E

I

V

V

I

G

G

R

H

F

V

Q

A

A

E

S

G

T

D

A

R

D

A

D

D

A

V

Q

D

A

R

A

A

V

V

A

K

A

A

A

A

A

R

A

E

A

A

F

F

-

R

-

L

-

G

D

S

A

P

W

W

K

R

K

R

T

M

P

D

I

A

S

S

K

E

R

R

A

G

K

R

I

L

L

L

N

N

G

R

A

L

A

A

D

D

Y

L

L

V

E

E

A

R

N

D

A

R

E

V

Q

Y

I

L

A

A

E

S

E

L

L

E

T

T

R

L

E

D

E

N

G

G

K

K

A

P

L

F

N

Q

-

E

-

S

-

Y

-

A

L

L

S

D

K

L

D

D

E

E

V

V

L

I

R

K

S

-

A

-

Q

-

T

V

I

Y

R

R

F

Y

Y

F

A

A

V

G

E

W

G

A

Q

D

S

K

F

W

S

H

G

G

E

K

T

T

Y

I

P

P

Q

M

D

D

D

G

P

-

D

Q

M

H

I

F

V

C

Y

F

S

T

Q

R

R

H

E

E

P

P

L

V

G

G

V

V

V

C

T

G

V

Q

I
|
I

S
x
I

P
|
P

W
|
W

N
|
N

F

F

P

P

V

L

S

V

I

M

P

Q

A

G

R

W

K

K

I

L

A

A

P

P

A

A

L

L

I

A

A

T

G

G

N

N

T

T

V

V

V

V

F

M

K
|
K

P

V

S

A

S
x
E

D

Q

A

T

P

P

L

L

S

S

G

A

Y

L

R

Y

L

L

A

A

Q

S

A

L

F

I

V

K

E

E

A

A

G

G

I

F

P

P

K

P

G

G

V

V

L

V

N

N

F

I

I

I

T

T

G

G

R

Y

A
x
G

G

P

D

T

V

A

G
|
G

A

A

A

A

I

I

T

A

E

Q

A

H

P

M

A

D

V

V

R

D

A

K

I

V

S

A

F

F

T
|
T

G
|
G

S
|
S

T

T

A

E

A
x
V

G

G

Q

H

H

L

I

I

H

Q

R

K

S

A

V

A

S

G

L

D

S

S

T

N

-

L

-

K

R

R

T

V

Q

T

M

L

E
|
E

L
|
L

G

G

G

G

K

K

N

S

P

P

L

S

I

I

V

V

M

L

E

A

D

D

A

A

D

D

L

M

D

E

R

H

A

A

V

V

D

E

L

Q

T

C

I

H

K

E

G

A

G

L

L

F

S

F

L

N

S

M

G

G

Q

Q

A

C

C
|
C

T

C

G

A

T

G

S

S

R

R

V

T

L

F

V

V

M

E

A

E

S

S

V

I

K

Y

A

N

A

E

Y

F

T

L

E

E

K

R

L

T

L

V

A

E

K

K

V

A

K

K

T

Q

L

R

K

K

I

V

G

G

S

N

G

P

M

F

T

E

P

L

G

D

M

T

D

Q

V

Q

G

G

P

P

L

Q

A

V

T

D

R

K

K

E

Q

Q

L

F

E

E

T

R

V

V

L

L

G

G

Y

Y

V

I

E

Q

A

L

G

G

K

Q

S

K

E

E

-

G

A

A

T

K

H

L

L

L

C

C

G

G

G

G

D

E

R

R

L

F

G

G

G

-

E

-

P

-

Y

-

D

E

K

R

G

G

F

F

Y

F

V

I

S

K

P

P

A

T

V

V

F

F

T

G

G

G

V

V

T

Q

Q

D

Q

D

M

M

R

R

I

I

A

A

R

K

E

E

E
|
E

I

I

F
|
F

G

G

P

P

V

V

I

Q

A

P

I

L

I

F

E

K

V

F

S

K

S

K

Y

I

A

E

D

E

A

V

I

V

A

E

K

R

A

A

N

N

D

N

T

T

E

R

Y

Y

G

G

L

L

S

A

A

A

A

A

I

V

V

F

T

T

S

R

N

D

P

L

R

D

Y

K

A

A

H

M

D

Y

F

F

A

T

H

Q

D

A

I

L

Q

Q

S

A

G

G

T

T

V

V

K

W

I

V

N

N

R

-

T

-

T

-

T

T

G

Y

N

N

L

I

I

V

-

T

-

C

N

H

A

T

P

P

F

F

G

G

G

G

L

F

K

K

Q

E

S

S

S

G

T

N

S

G

T

-

F

-

R

R

E

E

S

L

G

G

R

E

A

D

G

G

L

L

E

K

F

A

Y

Y

T

T

Q

E

I

V

K

K

T

T

V

V

binding nicotinamide-adenine-dinucleotide: I158 (= I152), I159 (≠ S153), P160 (= P154), W161 (= W155), N162 (= N156), K185 (= K179), E188 (≠ S182), G218 (≠ A212), G222 (= G216), T237 (= T231), G238 (= G232), S239 (= S233), V242 (≠ A236), E261 (= E253), L262 (= L254), C295 (= C287), E392 (= E387), F394 (= F389)

Query Sequence

>RR42_RS27350 FitnessBrowser__Cup4G11:RR42_RS27350
MAVAKTDEFNNYINGEWSKSASGRTFDNVNPADTADIVGRFQASTADDAQAAVAAAAAAF
DAWKKTPISKRAKILNGAADYLEANAEQIAEELTREEGKALNLSKDEVLRSAQTIRFYAV
EGQSFSGETYPQDDPDMIVYSQREPLGVVTVISPWNFPVSIPARKIAPALIAGNTVVFKP
SSDAPLSGYRLAQAFVEAGIPKGVLNFITGRAGDVGAAITEAPAVRAISFTGSTAAGQHI
HRSVSLSTRTQMELGGKNPLIVMEDADLDRAVDLTIKGGLSLSGQACTGTSRVLVMASVK
AAYTEKLLAKVKTLKIGSGMTPGMDVGPLATRKQLETVLGYVEAGKSEATHLCGGDRLGG
EPYDKGFYVSPAVFTGVTQQMRIAREEIFGPVIAIIEVSSYADAIAKANDTEYGLSAAIV
TSNPRYAHDFAHDIQSGTVKINRTTTGNLINAPFGGLKQSSTSTFRESGRAGLEFYTQIK
TVYRGC

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