SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing GFF501 PGA1_c05130 aldehyde dehydrogenase 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)

4neaA 1.90 angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betb) from staphylococcus aureus in complex with NAD+ and bme-free cys289 (see paper)
36% identity, 100% coverage: 1:474/476 of query aligns to 16:493/505 of 4neaA

query
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4neaA

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active site: N166 (= N148), K189 (= K171), E264 (= E246), C298 (= C280), E399 (= E378), E476 (= E457)
binding nicotinamide-adenine-dinucleotide: I162 (= I144), P164 (= P146), W165 (= W147), N166 (= N148), K189 (= K171), E192 (= E174), A221 (≠ T203), G222 (= G204), S223 (= S205), G226 (= G208), D227 (≠ Q209), F240 (= F222), T241 (= T223), G242 (= G224), G243 (≠ S225), T246 (= T228), H249 (≠ A231), I250 (= I232), E264 (= E246), G266 (= G248), C298 (= C280), H345 (≠ Q327), E399 (= E378), F401 (= F380)

P17202 Aminoaldehyde dehydrogenase BADH; 4-trimethylammoniobutyraldehyde dehydrogenase BADH; Aminobutyraldehyde dehydrogenase BADH; Betaine aldehyde dehydrogenase; SoBADH; EC 1.2.1.-; EC 1.2.1.47; EC 1.2.1.19; EC 1.2.1.8 from Spinacia oleracea (Spinach) (see 3 papers)
36% identity, 98% coverage: 6:470/476 of query aligns to 11:480/497 of P17202

query
sites
P17202

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I28 (= I21) binding
D96 (≠ E88) binding
SPW 156:158 (≠ TPW 145:147) binding
Y160 (≠ F149) mutation to A: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-(trimethylamino)butanal.
W167 (= W156) mutation to A: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-aminobutanal.
KPSE 182:185 (≠ KPAE 171:174) binding
L186 (= L175) binding
SSAT 236:239 (≠ SVET 225:228) binding
V251 (≠ R240) binding in other chain
L258 (≠ M247) binding
W285 (≠ F274) mutation to A: Decreases binding affinity for betaine aldehyde.
E390 (= E378) binding
A441 (≠ M429) mutation to I: Decreases binding affinity for betaine aldehyde; increases binding affinity for 4-aminobutanal.
C450 (≠ V439) mutation to S: Loss of partial inactivation by betaine aldehyde in the absence of NAD(+).
W456 (≠ F445) binding ; mutation to A: Decreases binding affinity for betaine aldehyde.
K460 (= K449) binding

4v37A Crystal structure of betaine aldehyde dehydrogenase from spinach showing a thiohemiacetal with 3- aminopropionaldehyde
36% identity, 98% coverage: 6:470/476 of query aligns to 9:478/495 of 4v37A

query
sites
4v37A

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T
|
T

G

G

S

S

A

K

I
x
V

A

M

A

A

A

S

C

A

G

A

A

Q

Q

L

R

V

K

K

K

P

L

V

Q

T

L

L

E
|
E

M
x
L

G
|
G

G

G

K

K

N

S

P

P

M

I

V

V

L

F

D

E

D

D

A

V

D

D

L

I

E

D

T

K

A

V

V

V

D

E

A

W

S

T

L

I

N

F

G

G

A

C

F

F

F

W

S

T

T

N

G

G

Q

Q

R

I

C
x
A

T
x
S

A

A

S

T

S

S

R

R

L

L

I

L

V

V

T

H

E

E

G

S

I

I

H

A

D

A

R

E

F

F

V

V

A

D

A

K

L

L

G

V

E

K

R

W

M

T

T

K

G

N

L

I

R

K

V

I

G

S

N

D

A

P

L

F

D

E

S

G

T

C

Q

R

I

L

G

G

P

P

V

V

V

I

D

S

E

K

R

G

Q

Q

L

Y

E

D

K

K

D

I

L

M

Y

K

Y

F

L

I

D

S

V

T

A

A

A

K

S

S

E

E

G

G

G

A

Q

T

V

I

L

L

-

Y

G

G

Q

S

T

R

L

P

Q

E

R

H

S

L

T

K

K

K

G

G

F

Y

Y

Y

L

I

A

E

P

P

A

T

L

I

V

V

T

T

E

D

T

I

S

S

N

T

D

S

M

M

R

Q

I

I

N

W

Q

K

E

E

E
|
E

V

V

F
|
F

G

G

P

P

L

V

A

L

S

C

V

V

I

K

R

T

V

F

A

S

D

S

Y

E

D

D

E

E

A

A

L

I

V

A

V

L

A

A

N

N

D

D

T

T

P

E

F

Y

G

G

L

L

S

A

A

A

G

A

I

V

C

F

T

S

G

N

S

D

L

L

K

E

Y

R

A

C

T

E

H

R

F

I

K

T

A

K

H

A

A

L

E

E

A

V

G

G

M

A

A

V

M

W

V

V

N

N

L

C

P

-

T

S

A

Q

G

P

V
x
C

D

F

Y

V

H

Q

V

A

P

P

F
x
W

G

G

T

I

K

K

G

R

S

S

S

G

F

F

G

G

A

-

R

R

E
|
E

Q

L

G

G

S

E

H

W

A

G

K

I

E

Q

F

N

Y

Y

T

L

K

N

V

I

K

K

active site: N157 (= N148), K180 (= K171), E255 (= E246), A289 (≠ C280), E388 (= E378), E465 (= E457)
binding 3-aminopropan-1-ol: W165 (= W156), S290 (≠ T281), C448 (≠ V439), W454 (≠ F445)
binding nicotinamide-adenine-dinucleotide: I153 (= I144), S154 (≠ T145), P155 (= P146), W156 (= W147), N157 (= N148), M162 (≠ I153), K180 (= K171), P181 (= P172), S182 (≠ A173), E183 (= E174), G213 (= G204), G217 (= G208), A218 (≠ Q209), F231 (= F222), T232 (= T223), G233 (= G224), S234 (= S225), T237 (= T228), V241 (≠ I232), E255 (= E246), L256 (≠ M247), G257 (= G248), A289 (≠ C280), E388 (= E378), F390 (= F380), W454 (≠ F445)

2d4eC Crystal structure of the hpcc from thermus thermophilus hb8
38% identity, 98% coverage: 5:471/476 of query aligns to 29:500/515 of 2d4eC

query
sites
2d4eC

N

H

L

F

I

I

A

A

G

G

D

E

W

F

-

V

-

P

S

S

E

E

T

S

V

G

A

E

A

T

A

F

A

P

N

S

I

L

N

D

P

P

S

A

D

-

T

T

Q

N

D

E

V

V

L

L

G

G

Y

V

A

A

N

R

S

G

P

G

A

E

E

R

D

E

M

V

E

D

R

R

A

A

I

A

A

K

A

A

R

H

D

E

A

A

A

F

P

Q

G

R

W

W

A

S

S

R

S

T

T

K

P

A

Q

K

Q

E

R

R

F

K

D

R

V

Y

L

L

D

L

A

R

I

I

G

A

T

E

E

L

I

I

L

E

A

K

R

H

K

A

A

D

E

E

L

L

G

A

K

V

L

M

L

E

S

C

R

L

E

D

E

A

G

G

K

Q

T

V

L

L

P

R

E

I

G

V

I

R

G

A

E

Q

A

V

A

A

R

R

A

A

G

A

Q

E

I

N

F

F

K

A

F

F

F

Y

A

A

G

E

E

Y

T

A

L

E

R

H

Q

A

A

M

G

E

E

D

I

R

L

T

G

F

S

P

V

V

R

D

P

R

G

D

V

W

G

L

V

Y

E

Y

V

T

T

V

R

R

S

V

P

P

V

A

G

G

V

P

V

V

G

G

L

I

I
|
I

T
|
T

P
|
P

W
|
W

N
|
N

F

A

P

P

I

L

A

M

I
x
L

P

S

A

T

W

W

K

R

I

I

A

A

P

P

A

A

L

L

A

A

Y

F

G

G

D

N

A

T

V

V

L

L

K
|
K

P
|
P

A
|
A

E
|
E

L

W

T

S

P

P

G

F

C

T

A

A

H

T

A

K

L

L

A

A

E

E

I

I

I

L

N

K

R

E

S

A

G

D

L

L

P

P

E

P

G

G

V

V

F

F

N

N

I

L

V

V

F

Q

G

G

T

F

G
|
G

S

E

T

E

V

A

G
|
G

Q
x
A

T

A

L

L

V

V

Q

A

S

H

R

P

H

L

V

V

D

P

A

L

I

L

S

T

F

L

T
|
T

G
|
G

S
x
E

V

T

E

E

T
|
T

G

G

S

K

A
x
I

I
x
V

A

M

A

R

A

N

C

A

G

A

A

D

Q

H

R

L

K

K

K

R

L

L

Q

S

L

P

E
|
E

M
x
L

G
|
G

G

G

K

K

N

S

P

P

M

A

V

L

V

V

L

F

D

A

D

D

A

A

D

D

L

L

E

E

T

R

A

A

V

L

D

D

A

A

S

V

L

V

N

F

G

Q

A

I

F

F

F

S

S

F

T

N

G

G

Q

E

R

R

C
|
C

T

T

A

A

S

S

R

R

L

L

I

L

V

V

T

E

E

E

G

K

I

I

H

F

D

E

R

D

F

F

V

V

A

G

A

K

L

V

G

V

E

E

R

R

M

A

T

R

G

A

L

I

R

R

V

V

G

G

N

H

A

P

L

L

D

D

D

P

S

E

T

T

Q

E

I

V

G

G

P

P

V

L

V

I

D

H

E

P

R

E

Q

H

L

L

E

Q

K

R

D

V

L

L

Y

G

Y

Y

L

V

D

E

V

A

A

G

A

K

S

R

E

E

G

G

G

A

Q

R

V

L

L

L

-

V

G

G

Q

E

T

R

L

A

Q

K

R

T

S

S

-

F

-

R

-

G

-

E

-

D

-

L

T

S

K

R

G

G

F

N

Y

Y

L

L

A

L

P

P

A

T

L

V

V

F

T

V

E

-

T

G

S

E

N

N

D

H

M

M

R

K

I

I

N

A

Q

Q

E

E

E
|
E

V

I

F
|
F

G

G

P

P

L

V

A

L

S

V

V

A

I

I

R

P

V

F

A

K

D

D

Y

E

D

E

E

E

A

A

L

L

V

R

V

K

A

A

N

N

D

D

T

T

P

K

F

Y

G

G

L
|
L

S

A

A

A

G

Y

I

V

C

F

T

T

G

R

S

D

L

L

K

E

Y

R

A

A

T

H

H

R

F

L

K

A

A

L

H

E

A

L

E

E

A

A

G

G

M

M

A

V

M

Y

V

L

N

N

-

S

-

H

-

N

-

V

-

R

-

H

L

L

P

P

T

T

A

-

G

-

V

-

D

-

Y

-

H

-

V

-

P

P

F
|
F

G

G

T

V

K

K

G

G

S

S

S

G

F

-

G

D

A

R

R

R

E
|
E

Q

G

G

G

S

T

H

Y

A

A

K

L

E

D

F

F

Y

Y

T

T

K

D

V

L

K

K

T

T

active site: N173 (= N148), K196 (= K171), E271 (= E246), C305 (= C280), E409 (= E378), E486 (= E457)
binding nicotinamide-adenine-dinucleotide: I169 (= I144), T170 (= T145), P171 (= P146), W172 (= W147), N173 (= N148), L178 (≠ I153), K196 (= K171), P197 (= P172), A198 (= A173), E199 (= E174), G229 (= G204), G233 (= G208), A234 (≠ Q209), T248 (= T223), G249 (= G224), E250 (≠ S225), T253 (= T228), I256 (≠ A231), V257 (≠ I232), E271 (= E246), L272 (≠ M247), G273 (= G248), C305 (= C280), E409 (= E378), F411 (= F380), L437 (= L406), F475 (= F445)

4o6rA Crystal structure of a putative aldehyde dehydrogenase from burkholderia cenocepacia
37% identity, 95% coverage: 21:474/476 of query aligns to 24:477/489 of 4o6rA

query
sites
4o6rA

I

L

N

N

P

P

S

H

D

D

T

G

Q

S

D

-

V

V

L

I

G

T

Y

K

A

I

A

A

N

A

S

A

P

T

A

A

E

A

D

D

M

V

E

D

R

L

A

A

I

V

A

D

A

A

R

T

D

R

A

A

A

F

P

P

G

A

W

W

A

S

S

A

S

M

T

P

P

A

Q

A

Q

E

R

R

F

G

D

R

V

L

L

L

D

L

A

R

I

L

G

A

T

D

E

A

I

I

L

E

A

A

R

N

K

T

A

E

E

A

L

L

G

A

K

Q

L

L

L

E

S

S

R

L

E

D

E

T

G

G

K

H

T

P

L

I

P

R

E

D

G

S

I

R

G

A

-

L

E

D

A

V

A

P

R

R

A

T

G

A

Q

A

I

C

F

F

K

R

F

Y

F

F

A

G

G

G

E

-

T

-

L

-

R

-

Q

M

A

A

G

D

E

K

I

L

L

Q

G

G

S

S

V

V

R

I

P

P

-

V

-

D

-

T

G

G

V

F

G

L

V

N

E

Y

V

V

T

Q

R

R

S

A

P

P

V

I

G

G

V

V

G

G

L

Q

I
|
I

T
x
V

P

P

W

W

N
|
N

F

F

P

P

I

L

A

M

I

F

P

T

A

S

W

W

K

K

I

M

A

G

P

P

A

A

L

L

A

A

Y

A

G

G

D

N

A

T

V

V

L

L

K
|
K

P
|
P

A
x
S

E
|
E

L

I

T

T

P

P

G

L

C

S

A

T

H

L

A

R

L

I

A

V

E

E

I

L

I

M

N

A

R

E

S

V

G

G

L

F

P

P

E

A

G

G

V

V

F

V

N

N

I

I

V

V

F

P

G

G

T

Y

G
|
G

S

H

T

T

V

A

G
|
G

Q
|
Q

T

R

L

L

V

A

Q

E

S

H

R

P

H

G

V

V

D

G

A

K

I

I

S

A

F
|
F

T
|
T

G
|
G

S
|
S

V

T

E

A

T
|
T

G

G

S

R

A
x
R

I
|
I

A

V

A

E

A

A

C

S

G

Q

A

G

Q

N

R

L

K

K

K

R

L

V

Q

Q

L

L

E
|
E

M

L

G

G

K

K

N

G

P

A

M

N

V

I

V

V

L

F

D

D

A

A

D

N

L

L

E

D

T

A

A

A

V

I

D

N

A

G

S

A

L

A

N

W

G

A

A

I

F

F

F

H

S

N

T

Q

G

G

Q

Q

R

A

C
|
C

T

I

A

A

S

G

S

S

R

R

L

L

I

V

V

L

T

H

E

E

G

R

I

I

H

A

D

D

R

A

F

F

V

L

A

E

A

R

L

F

G

V

E

A

R

L

M

A

T

S

G

S

L

I

R

R

V

I

G

G

N

N

A

P

L

L

D

D

D

P

S

N

T

T

Q

E

I

M

G

G

P

P

V

L

V

T

D

S

E

K

R

Q

Q

H

L

L

E

D

K

R

D

V

L

L

Y

S

Y

Y

L

V

D

D

V

V

A

A

A

R

S

E

E

Q

G

G

Q

R

V

V

L

L

G

T

G

G

Q

G

T

S

L

A

Q

P

R

Q

S

D

-

P

-

A

-

L

T

A

K

N

G

G

F

Y

Y

Y

L

V

A

R

P

P

A

T

L

I

V

V

T

E

E

A

T

K

S

H

N

A

D

T

M

D

R

R

I

V

N

A

Q

Q

E

E

E
|
E

V

V

F

F

G

G

P

P

L

F

A

V

S

T

V

V

I

L

R

R

V

F

A

G

D

S

Y

D

D

D

E

E

A

A

L

L

V

A

V

I

A

A

N

N

D

A

T

T

P

E

F

Y

G

G

L

L

S

G

A

S

G

G

I

L

C

W

T

T

G

N

S

D

L

L

K

S

Y

R

A

A

T

H

H

R

F

M

K

A

A

A

H

R

A

I

E

D

A

A

G

G

M

M

A

C

M

W

V

I

N

N

L

C

P

-

T

Y

A

K

G

R

V

V

D

N

Y

P

H

G

V

S

P

P

F

F

G

G

T

V

K

G

G

K

S

S

S

G

F

Y

G

G

A

-

R

R

E
|
E

Q

M

G

G

S

F

H

E

A

A

K

M

E

H

F

D

Y

Y

T

T

K

E

V

A

K

R

T

S

A

V

Y

W

T

V

active site: N150 (= N148), K173 (= K171), E248 (= E246), C282 (= C280), E383 (= E378), E460 (= E457)
binding adenosine monophosphate: I146 (= I144), V147 (≠ T145), K173 (= K171), P174 (= P172), S175 (≠ A173), E176 (= E174), G206 (= G204), G210 (= G208), Q211 (= Q209), F224 (= F222), T225 (= T223), G226 (= G224), S227 (= S225), T230 (= T228), R233 (≠ A231), I234 (= I232)

4i9bA Structure of aminoaldehyde dehydrogenase 1 from solanum lycopersium (slamadh1) with a thiohemiacetal intermediate (see paper)
39% identity, 99% coverage: 7:476/476 of query aligns to 10:487/496 of 4i9bA

query
sites
4i9bA

I

I

A

G

G

G

D

E

W

W

S

R

E

E

T

P

V

V

A

K

-

N

-

R

A

I

A

P

N

I

I

I

N

N

P

P

S

A

D

-

T

T

Q

E

D

E

V

I

L

I

G

G

Y

D

A

I

A

P

N

A

S

A

P

T

A

A

E

E

D

D

M

V

E

D

R

I

A

A

I

V

A

E

A

A

R

R

D

K

A

A

A

I

P

A

-

R

-

D

G

D

W

W

A

G

S

S

S

T

T

T

P

G

Q

A

Q

Q

R

R

F

A

D

K

V

Y

L

L

D

R

A

A

I

I

G

A

T

A

E

K

I

V

L

L

A

E

R

K

K

K

A

S

E

V

L

L

G

A

K

T

L

L

L

E

S

S

R

L

E

D

E

S

G

G

K

K

T

T

L

L

P

Y

E

E

G

S

I

A

G

A

E

D

A

M

A

D

R

D

A

V

G

A

Q

G

I

C

F

F

K

E

F

Y

A

A

G

G

-

L

-

A

-

E

-

A

-

L

E

D

T

S

L

R

R

R

Q

M

A

T

G

P

E

V

I

N

L

L

G

N

S

S

V

-

R

-

P

D

G

S

V

Y

G

K

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S

E

Y

V

V

T

L

R

R

S

E

P

P

V

L

G

G

V

V

G

G

L

L

I
|
I

T
|
T

P

P

W
|
W

N
|
N

F
x
Y

P

P

I

L

A

L

I

M

P

A

A

I

W
|
W

K

K

I

V

A

A

P

P

A

A

L

L

A

A

Y

A

G

G

D

C

A

A

V

A

V

I

L

L

K
|
K

P
|
P

A
x
S

E
|
E

L

L

T

A

P

S

G

I

C

T

A

C

H

L

A

E

L

L

A

G

E

E

I

I

I

C

N

R

R

E

S

I

G

G

L

L

P

P

E

S

G

G

V

A

F

L

N

N

I

I

V

L

F

T

G

G

T

L

G
|
G

S
x
P

T

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V

A

G
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G

Q
x
G

T

P

L

L

V

A

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S

H

R

P

H

H

V

V

D

D

A

K

I

I

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S

F
|
F

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T

G
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G

S
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S

V

G

E

P

T
|
T

G

G

S

S

A

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I
|
I

A

M

A

T

A

A

C

A

G

A

A

Q

Q

L

R

V

K

K

K

P

L

V

Q

S

L

L

E
|
E

M

L

G

G

K

K

N

S

P

P

M

I

V

V

L

F

D

D

A

I

D

D

-

N

L

L

E

D

T

I

A

A

V

A

D

E

A

W

S

T

L

L

N

F

G

G

A

I

F

F

F

A

S

N

T

T

G

G

Q

Q

R
x
V

C
|
C

T
x
S

A

A

S

T

S

S

R

R

L

L

I

I

V

V

T

Q

E

E

G

N

I

I

H

A

D

S

R

A

F

F

V

M

A

D

A

R

L

L

G

L

E

K

R

W

M

T

T

K

G

N

L

I

R

K

V

I

G

S

N

D

A

P

L

L

D

E

S

D

T

C

Q

K

I

L

G

G

P

P

V

V

D

S

E

A

R

G

Q

Q

L

Y

E

E

K

K

D

V

L

L

Y

K

Y

F

L

I

D

S

V

N

A

A

A

K

S

S

E

E

G

G

G

A

Q

T

V

I

L

L

-

C

G

G

Q

E

T

R

L

P

Q

Q

R

H

S

L

T

K

K

K

G

G

F

Y

Y

Y

L

V

A

Q

P

P

A

T

L

I

V

I

T

T

E

D

T

V

S

N

N

T

D

S

M

M

R

E

I

I

N

W

Q

K

E

E

E
|
E

V

V

F

F

G

G

P

P

L

V

A

L

S

C

V

V

I

K

R

T

V

F

A

K

D

T

Y

E

D

E

E

Q

A

A

L

I

V

E

V

L

A

A

N

N

D

D

T

T

P

K

F

Y

G

G

L

L

S

G

A

A

G

A

I

V

C

M

T

S

G

K

S

D

L

V

K

K

Y

R

A

C

T

E

H

R

F

F

K

T

A

K

H

A

A

F

E

Q

A

T

G

G

M

I

A

I

M

W

V

I

N

N

L

C

P

S

T

Q

A

P

G

T

V

F

D

N

Y

-

H

E

V

L

P

P

F
x
W

G

G

T

K

K

K

G

R

S

S

S

G

F

F

G

G

A

-

R

R

E
x
D

Q

L

G

G

S

K

H

W

A

G

K

L

E

E

F

N

Y

F

T

L

K

N

V

I

K

K

-

Q

-

V

T

T

A

E

Y

Y

T

T

L

S

A

A

active site: N157 (= N148), K180 (= K171), E255 (= E246), C290 (= C280), E389 (= E378), D466 (≠ E457)
binding (2-hydroxyethoxy)acetaldehyde: N157 (= N148), Y158 (≠ F149), W165 (= W156), V289 (≠ R279), C290 (= C280), S291 (≠ T281), W455 (≠ F445)
binding nicotinamide-adenine-dinucleotide: I153 (= I144), T154 (= T145), W156 (= W147), K180 (= K171), P181 (= P172), S182 (≠ A173), E183 (= E174), G213 (= G204), P214 (≠ S205), G217 (= G208), G218 (≠ Q209), F231 (= F222), G233 (= G224), S234 (= S225), T237 (= T228), I241 (= I232)

Q56R04 Aminoaldehyde dehydrogenase 1; SlAMADH1; 4-trimethylammoniobutyraldehyde dehydrogenase AMADH1; Aminobutyraldehyde dehydrogenase AMADH1; Betaine aldehyde dehydrogenase AMADH1; Gamma-guanidinobutyraldehyde dehydrogenase AMADH1; EC 1.2.1.-; EC 1.2.1.47; EC 1.2.1.19; EC 1.2.1.8; EC 1.2.1.54 from Solanum lycopersicum (Tomato) (Lycopersicon esculentum) (see paper)
39% identity, 99% coverage: 7:476/476 of query aligns to 15:492/504 of Q56R04

query
sites
Q56R04

I

I

A

G

G

G

D

E

W

W

S

R

E

E

T

P

V

V

A

K

-

N

-

R

A

I

A

P

N

I

I
|
I

N

N

P

P

S

A

D

-

T

T

Q

E

D

E

V

I

L

I

G

G

Y

D

A

I

A

P

N

A

S

A

P

T

A

A

E

E

D

D

M

V

E

D

R

I

A

A

I

V

A

E

A

A

R

R

D

K

A

A

A

I

P

A

-

R

-

D

G

D

W

W

A

G

S

S

S

T

T

T

P

G

Q

A

Q

Q

R

R

F

A

D

K

V

Y

L

L

D

R

A

A

I

I

G

A

T

A

E

K

I

V

L

L

A

E

R

K

K

K

A

S

E

V

L

L

G

A

K

T

L

L

L

E

S

S

R

L

E
x
D

E

S

G

G

K

K

T

T

L

L

P

Y

E

E

G

S

I

A

G

A

E

D

A

M

A

D

R

D

A

V

G

A

Q

G

I

C

F

F

K

E

F

Y

A

A

G

G

-

L

-

A

-

E

-

A

-

L

E

D

T

S

L

R

R

R

Q

M

A

T

G

P

E

V

I

N

L

L

G

N

S

S

V

-

R

-

P

D

G

S

V

Y

G

K

V

S

E

Y

V

V

T

L

R

R

S

E

P

P

V

L

G

G

V

V

G

G

L

L

I

I

T
|
T

P
|
P

W
|
W

N

N

F

Y

P

P

I

L

A

L

I

M

P

A

A

I

W

W

K

K

I

V

A

A

P

P

A

A

L

L

A

A

Y

A

G

G

D

C

A

A

V

A

V

I

L

L

K
|
K

P
|
P

A
x
S

E
|
E

L
|
L

T

A

P

S

G

I

C

T

A

C

H

L

A

E

L

L

A

G

E

E

I

I

I

C

N

R

R

E

S

I

G

G

L

L

P

P

E

S

G

G

V

A

F

L

N

N

I

I

V

L

F

T

G

G

T

L

G

G

S

P

T

E

V

A

G

G

Q

G

T

P

L

L

V

A

Q

S

S

H

R

P

H

H

V

V

D

D

A

K

I

I

S

S

F

F

T

T

G
|
G

S
|
S

V
x
G

E
x
P

T
|
T

G

G

S

S

A

K

I

I

A

M

A

T

A

A

C

A

G

A

A

Q

Q

L

R

V

K

K

K

P

L

V

Q

S

L

L

E
|
E

M
x
L

G

G

K

K

N

S

P

P

M

I

V

V

L

F

D

D

A

I

D

D

-

N

L

L

E

D

T

I

A

A

V

A

D

E

A

W

S

T

L

L

N

F

G

G

A

I

F

F

F

A

S

N

T

T

G

G

Q

Q

R

V

C
|
C

T

S

A

A

S

T

S

S

R

R

L

L

I

I

V

V

T

Q

E

E

G

N

I

I

H

A

D

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R

A

F

F

V

M

A

D

A

R

L

L

G

L

E

K

R

W

M

T

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K

G

N

L

I

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K

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I

G

S

N

D

A

P

L

L

D

E

S

D

T

C

Q

K

I

L

G

G

P

P

V

V

D

S

E

A

R

G

Q

Q

L

Y

E

E

K

K

D

V

L

L

Y

K

Y

F

L

I

D

S

V

N

A

A

A

K

S

S

E

E

G

G

G

A

Q

T

V

I

L

L

-

C

G

G

Q

E

T

R

L

P

Q

Q

R

H

S

L

T

K

K

K

G

G

F

Y

Y

Y

L

V

A

Q

P

P

A

T

L

I

V

I

T

T

E

D

T

V

S

N

N

T

D

S

M

M

R

E

I

I

N

W

Q

K

E

E

E
|
E

V

V

F

F

G

G

P

P

L

V

A

L

S

C

V

V

I

K

R

T

V

F

A

K

D

T

Y

E

D

E

E

Q

A

A

L

I

V

E

V

L

A

A

N

N

D

D

T

T

P

K

F

Y

G

G

L

L

S

G

A

A

G

A

I

V

C

M

T

S

G

K

S

D

L

V

K

K

Y

R

A

C

T

E

H

R

F

F

K

T

A

K

H

A

A

F

E

Q

A

T

G

G

M

I

A

I

M

W

V

I

N

N

L

C

P

S

T

Q

A

P

G

T

V

F

D

N

Y

-

H

E

V

L

P

P

F
x
W

G

G

T

K

K

K

G

R

S

S

S

G

F

F

G

G

A

-

R

R

E

D

Q

L

G

G

S

K

H

W

A

G

K

L

E

E

F

N

Y

F

T

L

K

N

V

I

K

K

-

Q

-

V

T

T

A

E

Y

Y

T

T

L

S

A

A

I31 (= I21) binding
D99 (≠ E88) binding
TPW 159:161 (= TPW 145:147) binding
KPSE 185:188 (≠ KPAE 171:174) binding
L189 (= L175) binding
GSGPT 238:242 (≠ GSVET 224:228) binding
E260 (= E246) active site, Proton acceptor
L261 (≠ M247) binding
C295 (= C280) active site, Nucleophile
E394 (= E378) binding
W460 (≠ F445) binding

Q9H2A2 2-aminomuconic semialdehyde dehydrogenase; Aldehyde dehydrogenase 12; Aldehyde dehydrogenase family 8 member A1; EC 1.2.1.32 from Homo sapiens (Human) (see paper)
33% identity, 98% coverage: 4:471/476 of query aligns to 11:482/487 of Q9H2A2

query
sites
Q9H2A2

K

E

N

N

L

F

I

I

A

D

G

G

D

K

W

F

S

L

E

P

T

C

V

S

A

S

A

Y

A

I

A

D

N

S

I

Y

N

D

P

P

S

S

D

-

T

T

Q

G

D

E

V

V

L

Y

G

C

Y

R

A

V

A

P

N

N

S

S

P

G

A

K

E

D

D

E

M

I

E

E

R

A

A

A

I

V

A

K

A

A

R

R

D

E

A

A

A

F

P

P

G

S

W

W

A

S

S

S

S

R

T

S

P

P

Q

Q

Q

E

R

R

F

S

D

R

V

V

L

L

D

N

A

Q

I

V

G

A

T

D

E

L

I

L

L

E

A

Q

R

S

K

L

A

E

E

E

L

F

G

A

K

Q

L

A

L

E

S

S

R

K

E

D

E

Q

G

G

K

K

T

T

L

L

P

A

E

L

G

A

-

R

I

T

G

M

E

D

A

I

A

P

R
|
R

A

S

G

V

Q

Q

I

N

F

F

K

R

F

F

A

A

G

S

E

S

T

S

L

L

R

H

Q

H

A

T

G

S

E

E

I

C

L

T

G

Q

S

M

V

D

R

H

P

L

G

G

V

C

G

M

V

H

E

Y

V

T

T

V

R

R

S

A

P

P

V

V

G

G

V

V

V

A

G

G

L

L

I

I

T

S

P

P

W

W

N
|
N

F

L

P

P

I

L

A

Y

I

L

P

L

A

T

W

W

K

K

I

I

A

A

P

P

A

A

L

M

A

A

Y

A

G

G

D

N

A

T

V

V

V

I

L

A

K

K

P

P

A

S

E

E

L

L

T

T

P

S

G

V

C

T

A

A

H

W

A

M

L

L

A

C

E

K

I

L

N

D

R

K

S

A

G

G

L

V

P

P

E

P

G

G

V

V

F

V

N

N

I

I

V

V

F

F

G

G

T

T

G

G

S

P

T

R

V

V

G

G

Q

E

T

A

L

L

V

V

Q

S

S

H

R

P

H

E

V

V

D

P

A

L

I

I

S

S

F

F

T

T

G

G

S

S

V

Q

E

P

T

T

G

A

S

E

A

R

I

I

A

T

A

Q

A

L

C

S

G

A

A

P

Q

H

R

C

K

K

L

L

Q

S

L

L

E

E

M

L

G

G

K

K

N

N

P

P

M

A

V

I

L

F

D

E

D

D

A

A

D

N

L

L

E

D

T

E

A

C

V

I

D

P

A

A

S

T

L

V

N

R

G

S

A

S

F

F

F

A

S

N

T

Q

G

G

Q

E

R

I

C

C

T

L

A

C

S

T

S

S

R

R

L

I

I

F

V

V

T

Q

E

K

G

S

I

I

H

Y

D

S

R

E

F

F

V

L

A

K

A

R

L

F

G

V

E

E

R

A

M

T

T

R

G

K

L

W

R

K

V

V

G

G

N

I

A

P

L

S

D

D

D

P

S

L

T

V

Q

S

I

I

G

G

P

A

V

L

V

I

D

S

E

K

R

A

Q

H

L

L

E

E

K

K

D

V

L

R

Y

S

Y

Y

L

V

D

K

V

R

A

A

A

L

S

A

E

E

G

G

G

A

Q

Q

V

I

L

W

G

C

G

G

Q

E

T

G

L

V

Q

D

-

K

-

L

-

S

-

L

-

P

-

A

R

R

S

N

T

Q

K

A

G

G

F

Y

Y

F

L

M

A

L

P

P

A

T

L

V

V

I

T

T

E

D

T

I

S

K

N

D

D

E

M

S

R

C

I

C

N

M

Q

T

E

E

V

I

F

F

G

G

P

P

L

V

A

T

S

C

V

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V

F

A

D

D

S

Y

E

D

E

E

E

A

V

L

I

V

E

V

R

A

A

N

N

D

N

T

V

P

K

F

Y

G

G

L

L

S

A

A

A

G

T

I

V

C

W

T

S

G

S

S

N

L

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K

G

Y

R

A

V

T

H

H

R

F

V

K

A

A

K

H

K

A

L

E

Q

A

S

G

G

M

L

A

V

M

W

V

T

N

N

L

C

P

W

T

L

A

I

G
x
R

V

-

D

E

Y

L

H

N

V

L

P

P

F

F

G

G

T

M

K

K

G

S

S

S

S

G

F

I

G

G

A

-

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R

E

E

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G

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K

H

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A

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Y

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F

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Y

F

T

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K

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T

T

R109 (= R102) mutation to A: About 65-fold loss of catalytic efficiency.
N155 (= N148) mutation to A: Complete loss of activity.
R451 (≠ G438) mutation to A: Complete loss of activity.

7radA Crystal structure analysis of aldh1b1
36% identity, 98% coverage: 6:471/476 of query aligns to 16:483/493 of 7radA

query
sites
7radA

L

F

I

I

A

N

G

N

D

E

W

W

S

Q

E

D

T

A

V

V

A

S

A

K

A

T

-

F

-

P

N

T

I

V

N

N

P

P

S

T

D

-

T

T

Q

G

D

E

V

V

L

I

G

G

Y

H

A

V

A

A

N

E

S

G

P

D

A

R

E

A

D

D

M

V

E

D

R

R

A

A

I

V

A

K

A

A

R

R

D

E

A

A

-

F

-

R

-

L

A

G

P

S

G

P

W

W

A

R

S

R

S

M

T

D

P

A

Q

S

Q

E

R

R

F

G

D

R

V

L

L

L

D

N

A

R

I

L

G

A

T

D

E

L

I

V

L

E

A

R

R

D

K

R

A

V

E

Y

L

L

G

A

K

S

L

L

L

E

S

T

R

L

E

D

E

N

G

G

K

K

T

P

L

F

P

Q

E

E

G

S

I

Y

G

A

-
x
L

E
x
D

A

L

A

D

R
x
E

A

V

G

I

Q

K

I

V

F

Y

K

R

F

Y

F

F

A

A

G

G

E

W

T

A

L

D

R

K

Q

W

A

H

G

G

E

K

I

T

L

I

G

P

S

M

V

-

R

-

P

D

G

G

V

Q

G

H

V

F

E

C

V

F

T

T

R

R

-

H

S

E

P

P

V

V

G

G

V

V

V

C

G

G

L

Q

I
|
I

T
x
I

P
|
P

W
|
W

N
|
N

F
|
F

P

P

I

L

A

V

I
x
M

P

Q

A

G

W

W

K

K

I

L

A

A

P

P

A

A

L

L

A

A

Y

T

G

G

D

N

A

T

V

V

L

M

K
|
K

P
x
V

A
|
A

E
|
E

L

Q

T

T

P

P

G

L

C

S

A

A

H

L

A

Y

L

L

A

A

E

S

I

L

I

I

N

K

R

E

S

A

G

G

L

F

P

P

E

P

G

G

V

V

F

V

N

N

I

I

V

I

F

T

G

G

T

Y

G
|
G

S
x
P

T

T

V

A

G
|
G

Q
x
A

T

A

L

I

V

A

Q

Q

S

H

R

M

H

D

V

V

D

D

A

K

I

V

S

A

F
|
F

T
|
T

G
|
G

S
|
S

V

T

E

E

T
x
V

G

G

S

H

A

L

I
|
I

A

Q

A

K

A

A

C

A

G

G

-

D

A

S

Q

N

R

L

K

K

K

R

L

V

Q

T

L

L

E
|
E

M
x
L

G
|
G

G

G

K

K

N

S

P

P

M

S

V

I

V

V

L

L

D

A

D

D

A

A

D

D

L

M

E

E

T

H

A

A

V

V

D
x
E

A
x
Q

S

C

L

H

N
x
E

G

A

A

L

F

F

F
|
F

S

N

T

M

G

G

Q

Q

R

C

C
|
C

T

C

A

A

S

G

S

S

R

R

L

T

I

F

V

V

T

E

E

E

G

S

I

I

H

Y

D

N

R

E

F

F

V

L

A

E

A

R

L

T

G

V

E

E

R

K

M

A

T

K

G

Q

L

R

R

K

V

V

G

G

N

N

A

P

L

F

D

E

D

L

S

D

T

T

Q

Q

I

Q

G

G

P

P

V

Q

V

V

D

D

E

K

R

E

Q

Q

L

F

E

E

K

R

D

V

L

L

Y

G

Y

Y

L

I

D

Q

V

L

A

G

A

Q

S

K

E

E

G

G

G

A

Q

K

V

L

L

L

-

C

G

G

Q

E

T

R

L

F

Q

-

R

-

S

G

T

E

K

R

G

G

F

F

Y

F

L

I

A

K

P

P

A

T

L

V

V

F

T

G

E

G

T

V

S

Q

N

D

D

D

M

M

R

R

I

I

N

A

Q

K

E

E

E
|
E

V

I

F
|
F

G

G

P

P

L

V

A

Q

S

P

V

L

I

F

R

K

V

F

A

K

D

K

Y

I

D

E

E

E

A

V

L

V

V

E

V

R

A

A

N

N

D

N

T

T

P

R

F

Y

G

G

L
|
L

S

A

A

A

G

A

I

V

C

F

T

T

G

R

S

D

L

L

K

D

Y

K

A

A

T

M

H

Y

F

F

K

T

A

Q

H

A

A

L

E

Q

A

A

G

G

M

T

A

V

M

W

V

V

N

N

L

T

P

Y

T
x
N

A

I

G

-

V
|
V

D

T

Y

C

H

H

V

T

P

P

F
|
F

G

G

T

F

K

K

G

E

S

S

S

G

F

N

G

G

A

-

R

R

E

E

Q

L

G

G

S

E

H

D

A

G

K

L

E

K

F

A

Y

Y

T

T

K

E

V

V

K

K

T

T

binding nicotinamide-adenine-dinucleotide: I158 (= I144), I159 (≠ T145), P160 (= P146), W161 (= W147), N162 (= N148), M167 (≠ I153), K185 (= K171), V186 (≠ P172), A187 (= A173), E188 (= E174), G218 (= G204), P219 (≠ S205), G222 (= G208), A223 (≠ Q209), F236 (= F222), T237 (= T223), G238 (= G224), S239 (= S225), V242 (≠ T228), I246 (= I232), E261 (= E246), L262 (≠ M247), G263 (= G248), C295 (= C280), E392 (= E378), F394 (= F380), L420 (= L406), F458 (= F445)
binding 3-(2-methoxyphenyl)-1-(4-phenylphenyl)-6,7,8,9-tetrahydro-5~{H}-imidazo[1,2-a][1,3]diazepine: L113 (vs. gap), D114 (≠ E99), E117 (≠ R102), F163 (= F149), E281 (≠ D266), Q282 (≠ A267), E285 (≠ N270), F289 (= F274), N450 (≠ T436), V452 (= V439)

7mjdA Crystal structure analysis of aldh1b1
36% identity, 98% coverage: 6:471/476 of query aligns to 16:483/493 of 7mjdA

query
sites
7mjdA

L

F

I

I

A

N

G

N

D

E

W

W

S

Q

E

D

T

A

V

V

A

S

A

K

A

T

-

F

-

P

N

T

I

V

N

N

P

P

S

T

D

-

T

T

Q

G

D

E

V

V