SitesBLAST

D176 (= D124) mutation D->A,D: Strongly decreases dienoyl-CoA and trienoyl-CoA isomerase activity.
E196 (= E144) mutation E->D,Q: Strongly decreases dienoyl-CoA and trienoyl-CoA isomerase activity.
D204 (= D152) mutation D->A,N: Strongly decreases dienoyl-CoA and trienoyl-CoA isomerase activity.

5zaiC Crystal structure of 3-hydroxypropionyl-coa dehydratase from metallosphaera sedula (see paper)
30% identity, 99% coverage: 3:268/270 of query aligns to 2:256/259 of 5zaiC

query
sites
5zaiC

E

E

Y

F

H

E

A

T

F

I

V

E

V

T

E

K

L

K

I

E

G

G

N

N

V

L

A

F

H

W

V

I

Q

T

I

L

N

N

R

R

P

P

E

D

K
|
K

I
x
L

N

N

A

A

M

L

N

N

A

A

A

K

F

L

W

L

T

E

E

E

I

L

I

D

D

R

I

A

F

V

Q

S

W

Q

I

A

E

E

D

S

T

D

D

P

A

E

V

I

R

R

A

V

V

I

L

I

S

T

G

G

A

K

G

G

K

K

H

A

F

F

S

C

S
x
A

G
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G

I
x
A

D
|
D

L
x
I

M

-

L

-

A

-

S

-

V

-

A

-

N

T

E

Q

F
|
F

G

N

K

Q

D

L

V

T

G

P

R

A

N

E

A

A

R

W

L

K

L

F

R
x
S

R

K

K

K

I

G

L
x
R

E

E

L

I

Q

-

A

-

S

-

F

M

N

D

A

K

V

I

D

E

N

A

C

L

R

S

K

K

P

P

V

T

L

I

A

A

A

M

V

I

Q

N

G

G

Y

Y

C

A

I

L

G

G

G
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G

A

G

I

L

D
x
E

L

L

I

A

S

L

A

A

C

C

D

D

M

I

R

R

Y

I

A

A

E

E

G

E

A

A

Q

Q

F

L

S

G

I

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K
x
P

E
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E

I

I

D

N

I

L

G

G

M
x
I

A

Y

A
x
P

D
x
G

V

Y

G

G

T

G

L

T

Q

Q

R

R

L

L

P

T

R

R

I

V

I

I

G

G

D

K

G

G

M

R

L

A

R

L

E

E

L

M

A

M

Y

M

T

T

G

G

R

D

Q
x
R

F

I

G

P

A

G

E

K

E

D

A

A

R

E

S

K

I

Y

G

G

L

L

V

V

N

N

R

R

V

V

Y

V

P

P

D

L

Q

A

D

N

S

-

L

L

L

E

A

Q

G

E

V

T

M

R

E

K

I

L

A

A

H

E

E

K

I

I

A

A

A

K

K

K

S

S

P

P

I

I

A

S

V

L

T

A

G

L

T

I

K

K

A

E

M

V

I

V

S

N

Y

R

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G

R

L

D

D

H

S

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V

L

N

L

D

S

G

G

L

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E
x
A

Y

L

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E

A

S

T

V

W

G

N

W

A

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D

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x
F

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K

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P

E

T

F

F

active site: A65 (≠ I66), F70 (= F78), S82 (≠ R90), R86 (≠ L94), G110 (= G121), E113 (≠ D124), P132 (≠ K143), E133 (= E144), I138 (≠ M149), P140 (≠ A151), G141 (≠ D152), A226 (≠ E238), F236 (≠ L248)
binding coenzyme a: K24 (= K25), L25 (≠ I26), A63 (≠ S64), G64 (= G65), A65 (≠ I66), D66 (= D67), I67 (≠ L68), P132 (≠ K143), R166 (≠ Q177), F248 (≠ H260), K251 (= K263)

2dubA Enoyl-coa hydratase complexed with octanoyl-coa (see paper)
29% identity, 95% coverage: 14:270/270 of query aligns to 15:253/254 of 2dubA

query
sites
2dubA

N

S

V

V

A

G

H

L

V

I

Q

Q

I

L

N

N

R

R

P

P

E
x
K

K
x
A

I
x
L

N

N

A
|
A

M

L

N

C

A

N

A

G

F

L

W

I

T

E

E

E

I

L

I

N

D

Q

I

A

F

L

Q

E

W

T

I

F

E

E

D

E

T

D

D

P

A

A

V

V

R

G

A

A

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V

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L

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G

G

A

G

G

E

K

K

H

A

F

F

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A

S
x
A

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G

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x
A

D
|
D

L
x
I

M

-

L

-

A

-

S

-

V

-

A

-

N

-

E

-

F

-

G

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K

-

D

-

V

-

G

-

R

-

N

-

A
x
K

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x
M

L

Q

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N

R

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I

F

L

Q

E

D

L

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Y

A
x
S

S

H

F

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N

D

A

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I

D

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N

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C

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R

K

K

K

P

P

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N

G

G

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Y

C

A

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G

G

G
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G

A

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x
E

L

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A

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M

A

M

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C

D

D

M

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I

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Y

A

A

A

G

E

E

G

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A

A

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x
P

E
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E

I

I

D

L

I

L

G

G

M
x
T

A

I

A
x
P

D
x
G

V
x
A

G

G

T

G

L

T

Q

Q

R

R

L

L

P

T

R

R

I

A

I

V

G

G

D

K

G

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M

L

L

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M

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E

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M

A

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T

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D

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A

E

Q

E

D

A

A

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Q

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A

G

G

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N

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F

P

P

D

-

Q

V

D

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A

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G

E

V

A

M

I

E

Q

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C

A

A

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K

I

I

A

A

A

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N

S

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K

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I

A

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V

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M

T

A

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K

A

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M

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Y

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F

D

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M

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N

T

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E

G

G

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x
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L

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A

K

T

K

W

L

N

F

A

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A

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M

T

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x
F

Q

A

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T

N

D

D

D

L

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F

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D

D

active site: A67 (≠ I66), M72 (≠ L88), S82 (≠ A98), G105 (= G121), E108 (≠ D124), P127 (≠ K143), E128 (= E144), T133 (≠ M149), P135 (≠ A151), G136 (≠ D152), K221 (≠ E238), F231 (≠ L248)
binding octanoyl-coenzyme a: K25 (≠ E24), A26 (≠ K25), L27 (≠ I26), A29 (= A28), A65 (≠ S64), A67 (≠ I66), D68 (= D67), I69 (≠ L68), K70 (≠ A86), G105 (= G121), E108 (≠ D124), P127 (≠ K143), E128 (= E144), G136 (≠ D152), A137 (≠ V153)

Q4WF54 Mevalonyl-coenzyme A hydratase sidH; Siderophore biosynthesis protein H; EC 4.2.1.- from Aspergillus fumigatus (strain ATCC MYA-4609 / CBS 101355 / FGSC A1100 / Af293) (Neosartorya fumigata) (see paper)
31% identity, 93% coverage: 18:268/270 of query aligns to 24:265/270 of Q4WF54

query
sites
Q4WF54

V

L

Q

T

I

L

N

N

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R

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P

E

E

K

K

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N

N

A

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A

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A

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W

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D

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A

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G

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A

D

D

L

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M

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A

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A

-

N

-

E

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F

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D

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V

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G

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-

N

N

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R

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K

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A

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G

G

Y

Y

C

C

I

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G

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D

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A

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G

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L

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N

N

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D

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E

D

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G

A

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V

A

D

T

Q

W

W

N

Y

A

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A

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N

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F

W

Sites not aligning to the query:

268:270 PTS1-type peroxisomal targeting signal

1ey3A Structure of enoyl-coa hydratase complexed with the substrate dac-coa (see paper)
30% identity, 95% coverage: 14:270/270 of query aligns to 14:257/258 of 1ey3A

query
sites
1ey3A

N

S

V

V

A

G

H

L

V

I

Q

Q

I

L

N

N

R

R

P

P

E
x
K

K

A

I
x
L

N

N

A
|
A

M

L

N

C

A

N

A

G

F

L

W

I

T

E

E

E

I

L

I

N

D

Q

I

A

F

L

Q

E

W

T

I

F

E

E

D

E

T

D

D

P

A

A

V

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R

G

A

A

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V

L

L

S

T

G

G

A

G

G

E

K

K

H

A

F

F

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A

S
x
A

G
|
G

I
x
A

D
|
D

L
x
I

M

-

L

-

A

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S

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V
x
M

A

Q

N

N

E

R

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D

D

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G

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R
x
S

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G

A

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L

L

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I

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L

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E

-

L

-

Q

-

A

S

S

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F
x
W

N

D

A

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I

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T

N

R

C

I

R

K

K

K

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P

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A

A

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G

G

Y

Y

C

A

I

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G

G

G
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G

A

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D
x
E

L

L

I

A

S

M

A

M

C

C

D

D

M

I

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I

Y

Y

A

A

A

G

E

E

G

K

A

A

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F

F

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G

I

Q

K
x
P

E
|
E

I

I

D

L

I
x
L

G

G

M
x
T

A

I

A
x
P

D
x
G

V

A

G

G

T

G

L

T

Q

Q

R

R

L

L

P

T

R

R

I

A

I

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G

G

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K

G

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E

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A

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K

I

I

A

A

A

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I

A

I

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T

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K

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A

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M

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T

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G

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x
K

Y

L

V

E

A

K

T

K

W

L

N

F

A

Y

A

S

M

T

L
x
F

Q

A

S

T

N

D

D

D

L

R

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E

A

G

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M

A

S

A

A

H

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M

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S

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K

Q

R

K

K

P

A

E

N

F

F

V

K

D

D

active site: A66 (≠ I66), M71 (≠ V74), S81 (≠ R84), L85 (= L88), G109 (= G121), E112 (≠ D124), P131 (≠ K143), E132 (= E144), T137 (≠ M149), P139 (≠ A151), G140 (≠ D152), K225 (≠ E238), F235 (≠ L248)
binding 4-(n,n-dimethylamino)cinnamoyl-coa: K24 (≠ E24), L26 (≠ I26), A28 (= A28), A64 (≠ S64), G65 (= G65), A66 (≠ I66), D67 (= D67), I68 (≠ L68), L85 (= L88), W88 (≠ F100), G109 (= G121), P131 (≠ K143), L135 (≠ I147), G140 (≠ D152)

P14604 Enoyl-CoA hydratase, mitochondrial; mECH; mECH1; Enoyl-CoA hydratase 1; ECHS1; Short-chain enoyl-CoA hydratase; SCEH; EC 4.2.1.17; EC 5.3.3.8 from Rattus norvegicus (Rat) (see 3 papers)
30% identity, 95% coverage: 14:270/270 of query aligns to 46:289/290 of P14604

query
sites
P14604

N

S

V

V

A

G

H

L

V

I

Q

Q

I

L

N

N

R

R

P

P

E

K

K

A

I

L

N

N

A

A

M

L

N

C

A

N

A

G

F

L

W

I

T

E

E

E

I

L

I

N

D

Q

I

A

F

L

Q

E

W

T

I

F

E

E

D

E

T

D

D

P

A

A

V

V

R

G

A

A

V

I

V

V

L

L

S

T

G

G

A

G

G

E

K

K

H

A

F

F

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A

G

G

I

A

D

D

L

I

M

-

L

-

A

K

S

E

V

M

A

Q

N

N

E

R

F

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G

F

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Q

D

D

V

C

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Y

R

S

N

G

A

K

R

F

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L

L

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K

-

I

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L

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E

-

L

-

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-

A

S

S

H

F

W

N

D

A

H

V

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D

T

N

R

C

I

R

K

K

K

P

P

V

V

L

I

A

A

V

V

Q

N

G

G

Y

Y

C

A

I

L

G

G

A

G

I

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D
x
E

L

L

I

A

S

M

A

M

C

C

D

D

M

I

R

I

Y

Y

A

A

A

G

E

E

G

K

A

A

Q

Q

F

F

S

G

I

Q

K

P

E
|
E

I

I

D

L

I

L

G

G

M

T

A

I

A

P

D

G

V

A

G

G

T

G

L

T

Q

Q

R

R

L

L

P

T

R

R

I

A

I

V

G

G

D

K

G

S

M

L

L

A

R

M

E

E

L

M

A

V

Y

L

T

T

G

G

R

D

Q

R

F

I

G

S

A

A

E

Q

E

D

A

A

R

K

S

Q

I

A

G

G

L

L

V

V

N

S

R

K

V

I

Y

F

P

P

D

-

Q

V

D

E

S

T

L

L

L

V

A

E

G

E

V

A

M

I

E

Q

I

C

A

A

H

E

E

K

I

I

A

A

A

N

K

N

S

S

P

K

I

I

A

I

V

V

T

A

G

M

T

A

K

K

A

E

M

S

I

V

S

N

Y

A

M

A

R

F

D

E

H

M

T

T

V

L

N

T

D

E

G

G

L

N

E

K

Y

L

V

E

A

K

T

K

W

L

N

F

A

Y

A

S

M

T

L

F

Q

A

S

T

N

D

D

D

L

R

R

R

V

E

A

G

I

M

A

S

A

A

H

F

M

V

S

E

K

K

Q

R

K

K

P

A

E

N

F

F

V

K

D

D

E144 (≠ D124) mutation to D: Reduces activity 50-fold.; mutation to Q: Reduces activity 3300-fold.
E164 (= E144) mutation to D: Reduces activity 1250-fold.; mutation to Q: Reduces activity 330000-fold.

Sites not aligning to the query:

1:29 modified: transit peptide, Mitochondrion

1dubA 2-enoyl-coa hydratase, data collected at 100 k, ph 6.5 (see paper)
30% identity, 95% coverage: 14:270/270 of query aligns to 16:259/260 of 1dubA

query
sites
1dubA

N

S

V

V

A

G

H

L

V

I

Q

Q

I

L

N

N

R

R

P

P

E
x
K

K
x
A

I
x
L

N

N

A
|
A

M

L

N

C

A

N

A

G

F

L

W

I

T

E

E

E

I

L

I

N

D

Q

I

A

F

L

Q

E

W

T

I

F

E

E

D

E

T

D

D

P

A

A

V

V

R

G

A

A

V

I

V

V

L

L

S

T

G

G

A

G

G

E

K

K

H

A

F

F

S

A

S
x
A

G

G

I
x
A

D
|
D

L
x
I

M

-

L

-

A

K

S

E

V
x
M

A

Q

N

N

E

R

F

T

G

F

K

Q

D

D

V

C

G

Y

R
x
S

N

G

A

K

R

F

L
|
L

L

-

R

-

K

-

I

-

L

-

E

-

L

-

Q

-

A

S

S

H

F

W

N

D

A

H

V

I

D

T

N

R

C

I

R

K

K

K

P

P

V

V

L

I

A

A

V

V

Q

N

G

G

Y
|
Y

C

A

I

L

G
|
G

A

G

I

C

D
x
E

L

L

I

A

S

M

A

M

C

C

D

D

M

I

R

I

Y

Y

A

A

A

G

E

E

G

K

A

A

Q

Q

F

F

S

G

I

Q

K
x
P

E
|
E

I

I

D

L

I
x
L

G

G

M
x
T

A

I

A
x
P

D
x
G

V

A

G

G

T

G

L

T

Q

Q

R

R

L

L

P

T

R

R

I

A

I

V

G

G

D

K

G

S

M

L

L

A

R

M

E

E

L

M

A

V

Y

L

T

T

G

G

R

D

Q

R

F

I

G

S

A

A

E

Q

E

D

A

A

R

K

S

Q

I

A

G

G

L

L

V

V

N

S

R

K

V

I

Y

F

P

P

D

-

Q

V

D

E

S

T

L

L

L

V

A

E

G

E

V

A

M

I

E

Q

I

C

A

A

H

E

E

K

I

I

A

A

A

N

K

N

S

S

P

K

I

I

A

I

V

V

T

A

G

M

T

A

K

K

A

E

M

S

I

V

S

N

Y

A

M

A

R

F

D

E

H

M

T

T

V

L

N

T

D

E

G

G

L

N

E
x
K

Y

L

V

E

A

K

T

K

W

L

N
x
F

A

Y

A

S

M

T

L
x
F

Q

A

S

T

N

D

D

D

L

R

R

R

V

E

A

G

I

M

A

S

A

A

H
x
F

M

V

S

E

K

K

Q

R

K

K

P

A

E

N

F

F

V

K

D

D

active site: A68 (≠ I66), M73 (≠ V74), S83 (≠ R84), L87 (= L88), G111 (= G121), E114 (≠ D124), P133 (≠ K143), E134 (= E144), T139 (≠ M149), P141 (≠ A151), G142 (≠ D152), K227 (≠ E238), F237 (≠ L248)
binding acetoacetyl-coenzyme a: K26 (≠ E24), A27 (≠ K25), L28 (≠ I26), A30 (= A28), A66 (≠ S64), A68 (≠ I66), D69 (= D67), I70 (≠ L68), Y107 (= Y117), G110 (= G120), G111 (= G121), E114 (≠ D124), P133 (≠ K143), E134 (= E144), L137 (≠ I147), G142 (≠ D152), F233 (≠ N244), F249 (≠ H260)

2hw5C The crystal structure of human enoyl-coenzyme a (coa) hydratase short chain 1, echs1
29% identity, 95% coverage: 14:270/270 of query aligns to 16:259/260 of 2hw5C

query
sites
2hw5C

N

T

V

V

A

G

H

L

V

I

Q

Q

I

L

N

N

R

R

P

P

E
x
K

K
x
A

I
x
L

N

N

A
|
A

M

L

N

C

A

D

A

G

F

L

W

I

T

D

E

E

I

L

I

N

D

Q

I

A

F

L

Q

K

W

I

I

F

E

E

D

E

T

D

D

P

A

A

V

V

R

G

A

A

V

I

V

V

L

L

S

T

G

G

A

G

G

D

K
|
K

H

A

F

F

S

A

G

G

I
x
A

D

D

L
x
I

M

K

M

E

L
x
M

A

Q

S

N

V

L

A

S

N

F

E

Q

F

-

G

-

K

-

D

D

V

C

G

-

R

Y

N
x
S

A

S

R

K

L

F

L
|
L

R

K

R

H

K

-

I

-

L

-

E

-

L

-

Q

-

A

-

S

-

F

W

N

D

A

H

V

L

D

T

N

Q

C

V

R

K

K

K

P

P

V

V

L

I

A

A

V

V

Q

N

G

G

Y

Y

C

A

I
x
F

G

G

G
|
G

A

G

I

C

D
x
E

L

L

I

A

S

M

A

M

C

C

D

D

M

I

R

I

Y

Y

A

A

A

G

E

E

G

K

A

A

Q

Q

F

F

S

A

I

Q

K
x
P

E
|
E

I

I

D

L

I

I

G

G

M
x
T

A

I

A
x
P

D
x
G

V

A

G

G

T

G

L

T

Q

Q

R

R

L

L

P

T

R

R

I

A

I

V

G

G

D

K

G

S

M

L

L

A

R

M

E

E

L

M

A

V

Y

L

T

T

G

G

R

D

Q

R

F

I

G

S

A

A

E

Q

E

D

A

A

R

K

S

Q

I

A

G

G

L

L

V

V

N

S

R

K

V

I

Y

C

P

P

D

-

Q

V

D

E

S

T

L

L

L

V

A

E

G

E

V

A

M

I

E

Q

I

C

A

A

H

E

E

K

I

I

A

A

A

S

K

N

S

S

P

K

I

I

A

V

V

V

T

A

G

M

T

A

K

K

A

E

M

S

I

V

S

N

Y

A

M

A

R

F

D

E

H

M

T

T

V

L

N

T

D

E

G

G

L

S

E
x
K

Y

L

V

E

A

K

T

K

W

L

N

F

A

Y

A

S

M

T

L
x
F

Q

A

S

T

N

D

D

D

L

R

R

K

V

E

A

G

I

M

A

T

A

A

H

F

M

V

S

E

K

K

Q

R

K

K

P

A

E

N

F

F

V

K

D

D

active site: A68 (≠ I66), M73 (≠ L71), S83 (≠ N85), L87 (= L89), G111 (= G121), E114 (≠ D124), P133 (≠ K143), E134 (= E144), T139 (≠ M149), P141 (≠ A151), G142 (≠ D152), K227 (≠ E238), F237 (≠ L248)
binding crotonyl coenzyme a: K26 (≠ E24), A27 (≠ K25), L28 (≠ I26), A30 (= A28), K62 (= K60), I70 (≠ L68), F109 (≠ I119)

1mj3A Crystal structure analysis of rat enoyl-coa hydratase in complex with hexadienoyl-coa (see paper)
29% identity, 95% coverage: 14:270/270 of query aligns to 16:257/258 of 1mj3A

query
sites
1mj3A

N

S

V

V

A

G

H

L

V

I

Q

Q

I

L

N

N

R

R

P

P

E
x
K

K
x
A

I
x
L

N

N

A
|
A

M

L

N

C

A

N

A

G

F

L

W

I

T

E

E

E

I

L

I

N

D

Q

I

A

F

L

Q

E

W

T

I

F

E

E

D

E

T

D

D

P

A

A

V

V

R

G

A

A

V

I

V

V

L

L

S

T

G

G

A

G

G

E

K

K

H

A

F

F

S

A

S
x
A

G
|
G

I
x
A

D
|
D

L
x
I

M

K

M

E

L
x
M

A

Q

S

N

V

-

A

-

N

-

E

-

F

-

G

-

K

-

D

-

V

-

G

-

R

-

N

-

A

-

R

R

L

T

L

F

R

Q

R

D

K

C

I

Y

L
x
S

E

G

L
|
L

Q

-

A

S

S

H

F

W

N

D

A

H

V

I

D

T

N

R

C

I

R

K

K

K

P

P

V

V

L

I

A

A

V

V

Q

N

G

G

Y

Y

C

A

I

L

G

G

G
|
G

A

G

I

C

D
x
E

L

L

I

A

S

M

A

M

C

C

D

D

M

I

R

I

Y

Y

A

A

A

G

E

E

G

K

A

A

Q

Q

F

F

S

G

I

Q

K
x
P

E
|
E

I

I

D

L

I
x
L

G

G

M
x
T

A

I

A
x
P

D
x
G

V

A

G

G

T

G

L

T

Q

Q

R

R

L

L

P

T

R

R

I

A

I

V

G

G

D

K

G

S

M

L

L

A

R

M

E

E

L

M

A

V

Y

L

T

T

G

G

R

D

Q

R

F

I

G

S

A

A

E

Q

E

D

A

A

R

K

S

Q

I

A

G

G

L

L

V

V

N

S

R

K

V

I

Y

F

P

P

D

-

Q

V

D

E

S

T

L

L

L

V

A

E

G

E

V

A

M

I

E

Q

I

C

A

A

H

E

E

K

I

I

A

A

A

N

K

N

S

S

P

K

I

I

A

I

V

V

T

A

G

M

T

A

K

K

A

E

M

S

I

V

S

N

Y

A

M

A

R

F

D

E

H

M

T

T

V

L

N

T

D

E

G

G

L

N

E
x
K

Y

L

V

E

A

K

T

K

W

L

N

F

A

Y

A

S

M

T

L
x
F

Q

A

S

T

N

D

D

D

L

R

R

R

V

E

A

G

I

M

A

S

A

A

H

F

M

V

S

E

K

K

Q

R

K

K

P

A

E

N

F

F

V

K

D

D

active site: A68 (≠ I66), M73 (≠ L71), S83 (≠ L94), L85 (= L96), G109 (= G121), E112 (≠ D124), P131 (≠ K143), E132 (= E144), T137 (≠ M149), P139 (≠ A151), G140 (≠ D152), K225 (≠ E238), F235 (≠ L248)
binding hexanoyl-coenzyme a: K26 (≠ E24), A27 (≠ K25), L28 (≠ I26), A30 (= A28), A66 (≠ S64), G67 (= G65), A68 (≠ I66), D69 (= D67), I70 (≠ L68), G109 (= G121), P131 (≠ K143), E132 (= E144), L135 (≠ I147), G140 (≠ D152)

3h81A Crystal structure of enoyl-coa hydratase from mycobacterium tuberculosis (see paper)
29% identity, 99% coverage: 4:269/270 of query aligns to 2:254/256 of 3h81A

query
sites
3h81A

Y

Y

H

E

A

T

F

I

V

L

V

V

E

E

L

R

I

D

G

Q

N

R

V

V

A

G

H

I

V

I

Q

T

I

L

N

N

R

R

P

P

E

Q

K

A

I

L

N

N

A

A

M

L

N

N

A

S

A

Q

F

V

W

M

T

N

E

E

I

V

I

T

D

S

I

A

F

A

Q

T

W

E

I

L

E

D

D

D

T

D

D

P

A

D

V

I

R

G

A

A

V

I

L

I

S

T

G

G

A

S

G

A

K

K

H

A

F

F

S

A

G

G

I
x
A

D

D

L

I

M

K

M

E

L
x
M

A

A

-

D

-

L

S

T

V

F

A

A

N

D

E

A

F

F

G
x
T

K

A

D

D

V

-

G

-

R

-

N

-

A

-

R

-

L

-

R

-

K

-

I

-

L

-

E

-

L

F

Q
x
F

A

A

S

T

F

W

N

G

A

K

V

L

D

A

N

A

C

V

R

R

K

T

P

P

V

T

L

I

A

A

V

V

Q

A

G

G

Y

Y

C

A

I

L

G

G

G
|
G

A

G

I

C

D
x
E

L

L

I

A

S

M

A

M

C

C

D

D

M

V

R

L

Y

I

A

A

E

D

G

T

A

A

Q

K

F

F

S

G

I

Q

K
x
P

E
|
E

I

I

D

K

I

L

G

G

M
x
V

A

L

A
x
P

D
x
G

V

M

G

G

T

G

L

S

Q

Q

R

R

L

L

P

T

R

R

I

A

I

I

G

G

D

K

G

A

M

K

L

A

R

M

E

D

L

L

A

I

Y

L

T

T

G

G

R

R

Q

T

F

M

G

D

A

A

E

A

E

E

A

A

R

E

S

R

I

S

G

G

L

L

V

V

N

S

R

R

V

V

Y

V

P

P

D

-

Q

A

D

D

S

D

L

L

A

T

G

E

V

A

M

R

E

A

I

T

A

A

H

T

E

T

I

I

A

S

A

Q

K

M

S

S

P

A

I

S

A

A

V

A

T

R

G

M

T

A

K

K

A

E

M

A

I

V

S

N

Y

R

M

A

R

F

D

E

H

S

T

S

V

L

N

S

D

E

G

G

L

L

E
x
L

Y

Y

V

E

A

R

T

R

W

L

N

F

A

H

A

S

M

A

L
x
F

Q

A

S

T

N

E

D

D

L
x
Q

R

S

V

E

A

G

I

M

A

A

H

F

M

I

S

E

K

K

Q

R

K

A

P

P

E

Q

F

F

V

T

active site: A64 (≠ I66), M69 (≠ L71), T79 (≠ G79), F83 (≠ Q97), G107 (= G121), E110 (≠ D124), P129 (≠ K143), E130 (= E144), V135 (≠ M149), P137 (≠ A151), G138 (≠ D152), L223 (≠ E238), F233 (≠ L248)
binding calcium ion: F233 (≠ L248), Q238 (≠ L253)

3q0jC Crystal structure of the mycobacterium tuberculosis crotonase in complex with the inhibitor acetoacetylcoa
29% identity, 99% coverage: 4:269/270 of query aligns to 3:255/255 of 3q0jC

query
sites
3q0jC

Y

Y

H

E

A

T

F

I

V

L

V

V

E

E

L

R

I

D

G

Q

N

R

V

V

A

G

H

I

V

I

Q

T

I

L

N

N

R

R

P

P

E
x
Q

K
x
A

I
x
L

N

N

A
|
A

M

L

N

N

A

S

A

Q

F

V

W

M

T

N

E

E

I

V

I

T

D

S

I

A

F

A

Q

T

W

E

I

L

E

D

D

D

T

D

D

P

A

D

V

I

R

G

A

A

V

I

L

I

S

T

G

G

A

S

G

A

K

K

H

A

F

F

S

A

S
x
A

G
|
G

I
x
A

D
|
D

L
x
I

M
x
K

M

E

L
x
M

A

A

-

D

-

L

S

T

V

F

A

A

N

D

E

A

F

F

G
x
T

K

A

D

D

V

-

G

-

R

-

N

-

A

-

R

-

L

-

R

-

K

-

I

-

L

-

E

-

L

F

Q
x
F

A

A

S

T

F

W

N

G

A

K

V

L

D

A

N

A

C

V

R

R

K

T

P

P

V

T

L

I

A

A

V

V

Q

A

G

G

Y

Y

C

A

I

L

G
|
G

A

G

I

C

D
x
E

L

L

I

A

S

M

A

M

C

C

D

D

M

V

R

L

Y

I

A

A

E

D

G

T

A

A

Q

K

F

F

S

G

I

Q

K
x
P

E
|
E

I

I

D

K

I

L

G

G

M
x
V

A

L

A
x
P

D
x
G

V
x
M

G

G

T

G

L

S

Q

Q

R

R

L

L

P

T

R

R

I

A

I

I

G

G

D

K

G

A

M

K

L

A

R

M

E

D

L

L

A

I

Y

L

T

T

G

G

R

R

Q

T

F

M

G

D

A

A

E

A

E

E

A

A

R

E

S

R

I

S

G

G

L

L

V

V

N

S

R

R

V

V

Y

V

P

P

D

-

Q

A

D

D

S

D

L

L

A

T

G

E

V

A

M

R

E

A

I

T

A

A

H

T

E

T

I

I

A

S

A

Q

K

M

S

S

P

A

I

S

A

A

V

A

T

R

G

M

T

A

K

K

A

E

M

A

I

V

S

N

Y

R

M

A

R

F

D

E

H

S

T

S

V

L

N

S

D

E

G

G

L

L

E
x
L

Y

Y

V

E

A

R

T

R

W

L

N

F

A

H

A

S

M

A

L
x
F

Q

A

S

T

N

E

D

D

L

Q

R

S

V

E

A

G

I

M

A

A

H

F

M

I

S

E

K

K

Q

R

K

A

P

P

E

Q

F

F

V

T

active site: A65 (≠ I66), M70 (≠ L71), T80 (≠ G79), F84 (≠ Q97), G108 (= G121), E111 (≠ D124), P130 (≠ K143), E131 (= E144), V136 (≠ M149), P138 (≠ A151), G139 (≠ D152), L224 (≠ E238), F234 (≠ L248)
binding acetoacetyl-coenzyme a: Q23 (≠ E24), A24 (≠ K25), L25 (≠ I26), A27 (= A28), A63 (≠ S64), G64 (= G65), A65 (≠ I66), D66 (= D67), I67 (≠ L68), K68 (≠ M69), M70 (≠ L71), F84 (≠ Q97), G107 (= G120), G108 (= G121), E111 (≠ D124), P130 (≠ K143), E131 (= E144), P138 (≠ A151), G139 (≠ D152), M140 (≠ V153)

3q0gC Crystal structure of the mycobacterium tuberculosis crotonase bound to a reaction intermediate derived from crotonyl coa
29% identity, 99% coverage: 4:269/270 of query aligns to 3:255/255 of 3q0gC

query
sites
3q0gC

Y

Y

H

E

A

T

F

I

V

L

V

V

E

E

L

R

I

D

G

Q

N

R

V

V

A

G

H

I

V

I

Q

T

I

L

N

N

R

R

P

P

E

Q

K

A

I
x
L

N

N

A

A

M

L

N

N

A

S

A

Q

F

V

W

M

T

N

E

E

I

V

I

T

D

S

I

A

F

A

Q

T

W

E

I

L

E

D

D

D

T

D

D

P

A

D

V

I

R

G

A

A

V

I

L

I

S

T

G

G

A

S

G

A

K

K

H

A

F

F

S

A

S
x
A

G

G

I
x
A

D

D

L
x
I

M
x
K

M

E

L
x
M

A

A

-

D

-

L

S

T

V

F

A

A

N

D

E

A

F

F

G
x
T

K

A

D

D

V

-

G

-

R

-

N

-

A

-

R

-

L

-

R

-

K

-

I

-

L

-

E

-

L

F

Q
x
F

A

A

S

T

F

W

N

G

A

K

V

L

D

A

N

A

C

V

R

R

K

T

P

P

V

T

L

I

A

A

V

V

Q

A

G

G

Y
|
Y

C

A

I

L

G

G

G
|
G

A

G

I

C

D
x
E

L

L

I

A

S

M

A

M

C

C

D

D

M

V

R

L

Y

I

A

A

E

D

G

T

A

A

Q

K

F

F

S

G

I

Q

K
x
P

E
|
E

I

I

D

K

I
x
L

G

G

M
x
V

A

L

A
x
P

D
x
G

V

M

G

G

T

G

L

S

Q

Q

R

R

L

L

P

T

R

R

I

A

I

I

G

G

D

K

G

A

M

K

L

A

R

M

E

D

L

L

A

I

Y

L

T

T

G

G

R

R

Q

T

F

M

G

D

A

A

E

A

E

E

A

A

R

E

S

R

I

S

G

G

L

L

V

V

N

S

R

R

V

V

Y

V

P

P

D

-

Q

A

D

D

S

D

L

L

A

T

G

E

V

A

M

R

E

A

I

T

A

A

H

T

E

T

I

I

A

S

A

Q

K

M

S

S

P

A

I

S

A

A

V

A

T

R

G

M

T

A

K

K

A

E

M

A

I

V

S

N

Y

R

M

A

R

F

D

E

H

S

T

S

V

L

N

S

D

E

G

G

L

L

E
x
L

Y

Y

V

E

A

R

T

R

W

L

N

F

A

H

A

S

M

A

L
x
F

Q

A

S

T

N

E

D

D

L

Q

R

S

V

E

A

G

I

M

A

A

H

F

M

I

S

E

K

K

Q

R

K

A

P

P

E

Q

F

F

V

T

active site: A65 (≠ I66), M70 (≠ L71), T80 (≠ G79), F84 (≠ Q97), G108 (= G121), E111 (≠ D124), P130 (≠ K143), E131 (= E144), V136 (≠ M149), P138 (≠ A151), G139 (≠ D152), L224 (≠ E238), F234 (≠ L248)
binding coenzyme a: L25 (≠ I26), A63 (≠ S64), I67 (≠ L68), K68 (≠ M69), Y104 (= Y117), P130 (≠ K143), E131 (= E144), L134 (≠ I147)

3q0gD Crystal structure of the mycobacterium tuberculosis crotonase bound to a reaction intermediate derived from crotonyl coa
29% identity, 99% coverage: 4:269/270 of query aligns to 2:250/250 of 3q0gD

query
sites
3q0gD

Y

Y

H

E

A

T

F

I

V

L

V

V

E

E

L

R

I

D

G

Q

N

R

V

V

A

G

H

I

V

I

Q

T

I

L

N

N

R

R

P

P

E

Q

K

A

I

L

N

N

A

A

M

L

N

N

A

S

A

Q

F

V

W

M

T

N

E

E

I

V

I

T

D

S

I

A

F

A

Q

T

W

E

I

L

E

D

D

D

T

D

D

P

A

D

V

I

R

G

A

A

V

I

L

I

S

T

G

G

A

S

G

A

K

K

H

A

F

F

S

A

G

G

I
x
A

D

D

L

I

M

K

M

E

L
x
M

A

-

S

-

V

F

A

A

N

D

E

A

F

F

G
x
T

K

A

D

D

V

-

G

-

R

-

N

-

A

-

R

-

L

-

R

-

K

-

I

-

L

-

E

-

L

F

Q
x
F

A

A

S

T

F

W

N

G

A

K

V

L

D

A

N

A

C

V

R

R

K

T

P

P

V

T

L

I

A

A

V

V

Q

A

G

G

Y

Y

C

A

I

L

G

G

G
|
G

A

G

I

C

D
x
E

L

L

I

A

S

M

A

M

C

C

D

D

M

V

R

L

Y

I

A

A

E

D

G

T

A

A

Q

K

F

F

S

G

I

Q

K
x
P

E
|
E

I

I

D

K

I

L

G

G

M
x
V

A

L

A
x
P

D
x
G

V

M

G

G

T

G

L

S

Q

Q

R

R

L

L

P

T

R

R

I

A

I

I

G

G

D

K

G

A

M

K

L

A

R

M

E

D

L

L

A

I

Y

L

T

T

G

G

R

R

Q

T

F

M

G

D

A

A

E

A

E

E

A

A

R

E

S

R

I

S

G

G

L

L

V

V

N

S

R

R

V

V

Y

V

P

P

D

-

Q

A

D

D

S

D

L

L

A

T

G

E

V

A

M

R

E

A

I

T

A

A

H

T

E

T

I

I

A

S

A

Q

K

M

S

S

P

A

I

S

A

A

V

A

T

R

G

M

T

A

K

K

A

E

M

A

I

V

S

N

Y

R

M

A

R

F

D

E

H

S

T

S

V

L

N

S

D

E

G

G

L

L

E
x
L

Y

Y

V

E

A

R

T

R

W

L

N
x
F

A

H

A

S

M

A

L
x
F

Q

A

S

T

N

E

D

D

L

Q

R

S

V

E

A

G

I

M

A

A

H
x
F

M

I

S

E

K

K

Q

R

K

A

P

P

E

Q

F

F

V

T

active site: A64 (≠ I66), M69 (≠ L71), T75 (≠ G79), F79 (≠ Q97), G103 (= G121), E106 (≠ D124), P125 (≠ K143), E126 (= E144), V131 (≠ M149), P133 (≠ A151), G134 (≠ D152), L219 (≠ E238), F229 (≠ L248)
binding Butyryl Coenzyme A: F225 (≠ N244), F241 (≠ H260)

5jbxB Crystal structure of liuc in complex with coenzyme a and malonic acid (see paper)
30% identity, 97% coverage: 7:268/270 of query aligns to 7:258/261 of 5jbxB

query
sites
5jbxB

F

F

V

K

V

V

E

D

L

A

I

R

G

G

N

P

V

I

A

E

H

I

V

W

Q

T

I

I

N

D

R

G

P

E

E
x
S

K
x
R

I
x
R

N

N

A
|
A

M

I

N

S

A

R

A

A

F

M

W

L

T

K

E

E

I

L

I

G

D

E

I

L

F

V

Q

T

W

R

I

V

E

S

D

S

T

S

D

R

A

D

V

V

R

R

A

A

V

V

L

I

S

T

G

G

A

A

G

G

-

D

K

K

H

A

F

F

S

C

S
x
A

G

G

I
x
A

D
|
D

L
|
L

M
x
K

M

E

L
x
R

A

A

S

T

V

M

A

A

N

E

E

D

F

E

G

-

K

-

D

-

V

-

G

-

R

-

N

-

A

-

R

-

L

-

L

V

R

R

R

A

K

F

I
x
L

L

D

E

G

L

L

Q
x
R

A

R

S

T

F

F

N

R

A

A

V

I

D

E

N

K

C

S

R

D

K

C

P

V

V

F

L

I

A

A

V

I

Q

N

G

G

Y

A

C

A

I
x
L

G
|
G

A

G

I

T

D
x
E

L

L

I

A

S

L

A

A

C

C

D

D

M

L

R

R

Y

V

A

A

E

P

G

A

A

A

Q

E

F

L

S

G

I

L

K
x
T

E
|
E

I

V

D

K

I
x
L

G

G

M
x
I

A

I

A
x
P

D
x
G

V

G

G

G

T

G

L

T

Q

Q

R

R

L

L

P

A

R

R

I

L

I

V

G

G

D

P

G

G

M

R

L

A

R

K

E

D

L

L

A

I

Y

L

T

T

G

A

R

R

Q
x
R

F

I

G

N

A

A

E

A

E

E

A

A

R

F

S

S

I

V

G

G

L

L

V

A

N

N

R

R

V

L

Y

A

P

P

D

-

Q

E

D

G

S

H

L

L

A

A

G

V

V

A

M

Y

E

G

I

L

A

A

H

E

E

S

I

V

A

V

A

E

K

N

S

A

P

P

I

I

A

A

V

V

T

A

G

T

T

A

K

K

A

H

M

A

I

I

S

D

Y

E

M

G

R

T

D

G

H

L

T

E

V

L

N

D

D

D

G

A

L

L

E
x
A

Y

L

V

E

A

L

T

R

W

K

N

Y

A

E

M

I

L
|
L

Q

K

S

T

N

E

D

D

L

R

R

L

V

E

A

G

I

L

A

R

A

A

H

F

M

A

S

E

K

K

Q

R

K

A

P

P

E

V

F

Y

active site: A67 (≠ I66), R72 (≠ L71), L84 (≠ I93), R88 (≠ Q97), G112 (= G121), E115 (≠ D124), T134 (≠ K143), E135 (= E144), I140 (≠ M149), P142 (≠ A151), G143 (≠ D152), A228 (≠ E238), L238 (= L248)
binding coenzyme a: S24 (≠ E24), R25 (≠ K25), R26 (≠ I26), A28 (= A28), A65 (≠ S64), D68 (= D67), L69 (= L68), K70 (≠ M69), L110 (≠ I119), G111 (= G120), T134 (≠ K143), E135 (= E144), L138 (≠ I147), R168 (≠ Q177)

6slbAAA Enoyl-CoA hydratase/carnithine racemase (see paper)
30% identity, 93% coverage: 18:268/270 of query aligns to 16:254/257 of 6slbAAA

query
sites
6slbAAA

V

L

Q

T

I

L

N

N

R

R

P

P

E

E

K

K

I

L

N

N

A

A

M

I

N

T

A

G

A

E

F

L

W

L

T

D

E

A

I

L

I

Y

D

A

I

A

F

L

Q

K

W

E

I

G

E

E

D

E

T

D

D

R

A

E

V

V

R

R

A

A

V

L

L

L

S

T

G

G

A

A

G

G

K
x
R

H

A

F

F

S

S

S
x
A

G

G

I
x
Q

D
|
D

L
|
L

M

-

L

-

A

-

S

-

V

-

A

-

N

T

E

E

F
|
F

G

G

K

D

D

R

V

K

G

P

R

D

N
x
Y

A

E

R

A

L

H

L
|
L

R

R

-

Y

-
x
N

K

R

I

V

L

V

E

E

L

-

Q

-

A

-

S

-

F

-

N

-

A

A

V

L

D

S

N

G

C

L

R

E

K

K

P

P

V

L

L

V

A

V

A

A

V

V

Q

N

G

G

Y

V

C

A

I

A

G

G

G
x
A

A

G

I

M

D
x
S

L

L

I

A

S

L

A

W

C

G

D

D

M

L

R

R

Y

L

A

A

E

V

G

G

A

A

Q

S

F

F

S

T

I

T

K
x
A

E
x
F

I

V

D

R

I

I

G

G

M
x
L

A

V

A
x
P

D
|
D

V

S

G

G

T

L

L

S

Q

F

R

L

L

L

P

P

R

R

I

L

I

V

G

G

D

L

G

A

M

K

L

A

R

Q

E

E

L

L

A

L

Y

L

T

L

G

S

R

P

Q

R

F

L

G

S

A

A

E

E

A

A

R

L

S

A

I

L

G

G

L

L

V

V

N

H

R

R

V

V

Y

V

P

P

D

-

Q

A

D

E

S

K

L

L

L

M

A

E

G

E

V

A

M

L

E

S

I

L

A

A

H

K

E

E

I

L

A

A

A

Q

K

G

S

P

P

T

I

R

A

A

V

Y

T

A

G

L

T

T

K

K

A

K

M

L

I

L

S

L

Y

E

M

T

R

Y

D

R

H

L

T

S

V

L

N

T

D

E

G

A

L

L

E
x
A

Y

L

V

E

A

A

T

V

W

L

N

Q

A

G

A

Q

M

A

L
x
G

Q

Q

S

T

N

Q

D

D

L

H

R

E

V

E

A

G

I

V

A

R

A

A

H

F

M

R

S

E

K

K

Q

R

K

P

P

P

E

R

F

F

active site: Q64 (≠ I66), F69 (= F78), L80 (= L89), N84 (vs. gap), A108 (≠ G121), S111 (≠ D124), A130 (≠ K143), F131 (≠ E144), L136 (≠ M149), P138 (≠ A151), D139 (= D152), A224 (≠ E238), G234 (≠ L248)
binding (~{E})-6-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-6-oxidanylidene-hex-3-enoic acid: R58 (≠ K60), A62 (≠ S64), Q64 (≠ I66), D65 (= D67), L66 (= L68), Y76 (≠ N85), A108 (≠ G121), F131 (≠ E144), D139 (= D152)

2vssB Wild-type hydroxycinnamoyl-coa hydratase lyase in complex with acetyl- coa and vanillin (see paper)
30% identity, 88% coverage: 4:240/270 of query aligns to 5:235/247 of 2vssB

query
sites
2vssB

Y

W

H

K

A

T

F

V

V

K

V

V

E

E

L

I

I

E

G

D

N

G

V

I

A

A

H

F

V

V

Q

I

I

L

N

N

R

R

P

P

E
|
E

K
|
K

I
x
R

N

N

A
|
A

M

M

N

S

A

P

A

T

F

L

W

N

T

R

E

E

I

M

I

I

D

D

I

V

F

L

Q

E

W

T

I

L

E

E

D

Q

T

D

D

P

A

A

V

A

R

G

A

V

V

L

V

V

L

L

S

T

G

G

A

A

G

G

K

E

H

A

F

W

S

T

S
x
A

G

G

I
x
M

D
|
D

L

L

M

-

L

-

A

-

S

-

V

-

A

-

N

K

E

E

F
x
Y

G

F

K

R

D

E

V

V

G
x
D

R

A

N

G

A

P

R

E

L

I

L

L

R

Q

R

E

K

K

I

I

L

R

E
x
R

-

E

-

A

L

S

Q
|
Q

A

W

S

Q

F

W

N

K

A

L

V

L

D

R

N

M

C

Y

R

A

K

K

P

P

V

T

L

I

A

A

A

M

V

V

Q

N

G

G

Y
x
W

C

C

I
x
F

G

G

G
|
G

A

G

I

F

D
x
S

L

P

I

L

S

V

A

A

C

C

D

D

M

L

R

A

Y

I

A

C

A

A

E

D

G

E

A

A

Q

T

F

F

S

G

I

L

K
x
S

E
|
E

I

I

D

N

I

W

G

G

-
x
I

-

P

-
x
P

-
x
G

-

N

-

L

-

V

-

S

-

K

-

A

M

M

A

A

A

D

D

T

V

V

G

G

T

H

L

R

Q

Q

R

S

L

L

P

Y

R

Y

I

I

I

M

G

-

D

-

G

-

M

-

L

-

R

-

E

-

L

-

A

-

Y

-

T

T

G

G

R

K

Q

T

F

F

G

G

A

G

E

Q

E

K

A

A

R

A

S

E

I

M

G

G

L

L

V

V

N

N

R

E

V

S

Y

V

P

P

D

-

Q

L

D

A

S

Q

L

L

L

R

A

E

G

V

V

T

M

I

E

E

I

L

A

A

H

R

E

N

I

L

A

L

A

E

K

K

S

N

P

P

I

V

A

V

V

L

T

R

G

A

T

A

K

K

A

H

M

G

I

F

S

K

Y

R

M

C

R

R

D

E

H

L

T

T

V

W

N

E

D

Q

G

N

L

E

E

D

Y

Y

V

L

active site: M67 (≠ I66), Y72 (≠ F78), D77 (≠ G83), R89 (≠ E95), Q93 (= Q97), G117 (= G121), S120 (≠ D124), S139 (≠ K143), E140 (= E144), I145 (vs. gap), P147 (vs. gap), G148 (vs. gap)
binding acetyl coenzyme *a: E25 (= E24), K26 (= K25), R27 (≠ I26), A29 (= A28), A65 (≠ S64), M67 (≠ I66), D68 (= D67), W113 (≠ Y117), F115 (≠ I119), G117 (= G121), S139 (≠ K143), E140 (= E144)

Sites not aligning to the query:

active site: 236, 246

O69762 Hydroxycinnamoyl-CoA hydratase-lyase; HCHL; P-hydroxycinnamoyl CoA hydratase/lyase; Trans-feruloyl-CoA hydratase/vanillin synthase; EC 4.1.2.61 from Pseudomonas fluorescens (see 2 papers)
30% identity, 88% coverage: 4:240/270 of query aligns to 8:238/276 of O69762

query
sites
O69762

Y

W

H

K

A

T

F

V

V

K

V

V

E

E

L

I

I

E

G

D

N

G

V

I

A

A

H

F

V

V

Q

I

I

L

N

N

R

R

P

P

E

E

K
|
K

I

R

N

N

A

A

M

M

N

S

A

P

A

T

F

L

W

N

T

R

E

E

I

M

I

I

D

D

I

V

F

L

Q

E

W

T

I

L

E

E

D

Q

T

D

D

P

A

A

V

A

R

G

A

V

V

L

V

V

L

L

S

T

G

G

A

A

G

G

K

E

H

A

F

W

S

T

S
x
A

G

G

I
x
M

D

D

L
|
L

M

-

L

-

A

-

S

-

V

-

A

-

N

K

E

E

F
x
Y

G

F

K

R

D

E

V

V

G

D

R

A

N

G

A

P

R

E

L

I

L

L

R

Q

R

E

K

K

I

I

L

R

E

R

-

E

-

A

L

S

Q

Q

A

W

S

Q

F

W

N

K

A

L

V

L

D

R

N

M

C

Y

R

A

K

K

P

P

V

T

L

I

A

A

A

M

V

V

Q

N

G

G

Y

W

C

C

I

F

G

G

G
|
G

A

G

I

F

D
x
S

L

P

I

L

S

V

A

A

C

C

D

D

M

L

R

A

Y

I

A

C

A

A

E

D

G

E

A

A

Q

T

F

F

S

G

I

L

K
x
S

E
|
E

I

I

D

N

I
x
W

G

G

-

I

-

P

-
x
G

-

N

-

L

-

V

-

S

-

K

-

A

M

M

A

A

A

D

D

T

V

V

G

G

T

H

L

R

Q

Q

R

S

L

L

P

Y

R

Y

I

I

I

M

G

-

D

-

G

-

M

-

L

-

R

-

E

-

L

-

A

-

Y

-

T

T

G

G

R

K

Q

T

F

F

G

G

A

G

E

Q

E

K

A

A

R

A

S

E

I

M

G

G

L

L

V

V

N

N

R

E

V

S

Y

V

P

P

D

-

Q

L

D

A

S

Q

L

L

L

R

A

E

G

V

V

T

M

I

E

E

I

L

A

A

H

R

E

N

I

L

A

L

A

E

K

K

S

N

P

P

I

V

A

V

V

L

T

R

G

A

T

A

K

K

A

H

M

G

I

F

S

K

Y

R

M

C

R

R

D

E

H

L

T

T

V

W

N

E

D

Q

G

N

L

E

E

D

Y

Y

V

L

K29 (= K25) binding
A68 (≠ S64) binding
M70 (≠ I66) binding
L72 (= L68) binding
Y75 (≠ F78) binding
G120 (= G121) binding
S123 (≠ D124) mutation to A: Reduced kcat compared to wild-type but not markerdly.
S142 (≠ K143) binding
E143 (= E144) mutation to A: Abolishes catalytic activity.
W146 (≠ I147) binding
G151 (vs. gap) binding

Sites not aligning to the query:

1 modified: Initiator methionine, Removed
239 binding ; Y→F: Increased KM for feruloyl-CoA but retains a significant amount of catalytic activity with a kcat 10 times less than that of the wild-type.

2vssD Wild-type hydroxycinnamoyl-coa hydratase lyase in complex with acetyl- coa and vanillin (see paper)
30% identity, 88% coverage: 4:240/270 of query aligns to 6:236/246 of 2vssD

query
sites
2vssD

Y

W

H

K

A

T

F

V

V

K

V

V

E

E

L

I

I

E

G

D

N

G

V

I

A

A

H

F

V

V

Q

I

I

L

N

N

R

R

P

P

E
|
E

K
|
K

I
x
R

N

N

A
|
A

M

M

N

S

A

P

A

T

F

L

W

N

T

R

E

E

I

M

I

I

D

D

I

V

F

L

Q

E

W

T

I

L

E

E

D

Q

T

D

D

P

A

A

V

A

R

G

A

V

V

L

V

V

L

L

S

T

G

G

A

A

G

G

K

E

H

A

F

W

S

T

S
x
A

G

G

I
x
M

D
|
D

L
|
L

M

-

L

-

A

-

S

-

V

-

A

-

N

K

E

E

F
x
Y

G
x
F

K

R

D

E

V

V

G
x
D

R

A

N

G

A

P

R

E

L

I

L

L

R

Q

R

E

K

K

I

I

L

R

E
x
R

-

E

-

A

L

S

Q
|
Q

A

W

S
x
Q

F

W

N

K

A

L

V

L

D

R

N

M

C

Y

R

A

K

K

P

P

V

T

L

I

A

A

A

M

V

V

Q

N

G

G

Y
x
W

C

C

I
x
F

G

G

G
|
G

A

G

I

F

D
x
S

L

P

I

L

S

V

A

A

C

C

D

D

M

L

R

A

Y

I

A

C

A

A

E

D

G

E

A

A

Q

T

F

F

S

G

I

L

K
x
S

E
|
E

I

I

D

N

I

W

G

G

-
x
I

-

P

-
x
P

-
x
G

-
x
N

-

L

-

V

-

S

-

K

-

A

M

M

A

A

A

D

D

T

V

V

G

G

T

H

L

R

Q

Q

R

S

L

L

P

Y

R

Y

I

I

I

M

G

-

D

-

G

-

M

-

L

-

R

-

E

-

L

-

A

-

Y

-

T

T

G

G

R

K

Q

T

F

F

G

G

A

G

E

Q

E

K

A

A

R

A

S

E

I

M

G

G

L

L

V

V

N

N

R

E

V

S

Y

V

P

P

D

-

Q

L

D

A

S

Q

L

L

L

R

A

E

G

V

V

T

M

I

E

E

I

L

A

A

H

R

E

N

I

L

A

L

A

E

K

K

S

N

P

P

I

V

A

V

V

L

T

R

G

A

T

A

K

K

A

H

M

G

I

F

S

K

Y

R

M

C

R

R

D

E

H

L

T

T

V

W

N

E

D

Q

G

N

L

E

E

D

Y

Y

V

L

active site: M68 (≠ I66), Y73 (≠ F78), D78 (≠ G83), R90 (≠ E95), Q94 (= Q97), G118 (= G121), S121 (≠ D124), S140 (≠ K143), E141 (= E144), I146 (vs. gap), P148 (vs. gap), G149 (vs. gap)
binding acetyl coenzyme *a: E26 (= E24), K27 (= K25), R28 (≠ I26), A30 (= A28), A66 (≠ S64), M68 (≠ I66), D69 (= D67), L70 (= L68), F74 (≠ G79), W114 (≠ Y117), F116 (≠ I119), S140 (≠ K143)
binding 4-hydroxy-3-methoxybenzaldehyde: M68 (≠ I66), Y73 (≠ F78), F74 (≠ G79), Q96 (≠ S99), E141 (= E144), G149 (vs. gap), N150 (vs. gap)

Sites not aligning to the query:

active site: 237

6slaAAA Enoyl-CoA hydratase/carnithine racemase (see paper)
29% identity, 93% coverage: 18:268/270 of query aligns to 13:242/245 of 6slaAAA

query
sites
6slaAAA

V

L

Q

T

I

L

N

N

R

R

P

P

E

E

K

K

I
x
L

N

N

A

A

M

I

N

T

A

G

A

E

F

L

W

L

T

D

E

A

I

L

I

Y

D

A

I

A

F

L

Q

K

W

E

I

G

E

E

D

E

T

D

D

R

A

E

V

V

R

R

A

A

V

L

L

L

S

T

G

G

A

A

G

G

K

R

H

A

F

F

S

S

S
x
A

G

G

I
x
Q

D
|
D

L
|
L

M

T

M

-

L

-

A

-

S

-

V

-

A

-

N

-

E

-

F

-

G

-

K

-

D

-

V

-

G

-

R

-

N

E

A

A

R

H

L
|
L

L

R

R

R

-
x
Y

R
x
N

K

R

I

V

L

V

E

E

L

-

Q

-

A

-

S

-

F

-

N

-

A

A

V

L

D

S

N

G

C

L

R

E

K

K

P

P

V

L

L

V

A

V

A

A

V

V

Q

N

G

G

Y

V

C

A

I
x
A

G
|
G

G
x
A

A

G

I

M

D
x
S

L

L

I

A

S

L

A

W

C

G

D

D

M

L

R

R

Y

L

A

A

E

V

G

G

A

A

Q

S

F

F

S

T

I

T

K
x
A

E
x
F

I

V

D

R

I
|
I

G

G

M
x
L

A

V

A
x
P

D
x
N

V

S

G

G

T

L

L

S

Q

F

R

L

L

L

P

P

R

R

I

L

I

V

G

G

D

L

G

A

M

K

L

A

R

Q

E

E

L

L

A

L

Y

L

T

L

G

S

R

P

Q

R

F

L

G

S

A

A

E

E

A

A

R

L

S

A

I

L

G

G

L

L

V

V

N

H

R

R

V

V

Y

V

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P

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-

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x
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F

active site: Q61 (≠ I66), L68 (= L88), N72 (≠ R91), A96 (≠ G121), S99 (≠ D124), A118 (≠ K143), F119 (≠ E144), L124 (≠ M149), P126 (≠ A151), N127 (≠ D152), A212 (≠ E238), G222 (≠ L248)
binding ~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-(2,5-dihydrooxepin-7-yl)ethanethioate: L21 (≠ I26), A59 (≠ S64), Q61 (≠ I66), D62 (= D67), L63 (= L68), L68 (= L88), Y71 (vs. gap), A94 (≠ I119), G95 (= G120), A96 (≠ G121), F119 (≠ E144), I122 (= I147), L124 (≠ M149), N127 (≠ D152), F234 (≠ H260), K237 (= K263)

6p5uE Structure of an enoyl-coa hydratase/aldolase isolated from a lignin- degrading consortium (see paper)
28% identity, 86% coverage: 9:241/270 of query aligns to 10:236/246 of 6p5uE

query
sites
6p5uE

V

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L

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L

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W

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A

active site: M67 (≠ I66), Y72 (≠ F78), D77 (≠ G83), R89 (≠ E95), A93 (≠ S99), G117 (= G121), T120 (≠ D124), E140 (= E144), I145 (≠ M149), P147 (≠ A151), A148 (≠ D152), A236 (= A241)
binding coenzyme a: D25 (≠ E24), K26 (= K25), R27 (≠ I26), A29 (= A28), A65 (≠ S64), M67 (≠ I66), D68 (= D67), L69 (= L68), W113 (≠ Y117), F115 (≠ I119), S139 (≠ K143), W143 (≠ I147)

Sites not aligning to the query:

active site: 246

Query Sequence

>GFF2524 PS417_12870 enoyl-CoA hydratase
MSEYHAFVVELIGNVAHVQINRPEKINAMNAAFWTEIIDIFQWIEDTDAVRAVVLSGAGK
HFSSGIDLMMLASVANEFGKDVGRNARLLRRKILELQASFNAVDNCRKPVLAAVQGYCIG
GAIDLISACDMRYAAEGAQFSIKEIDIGMAADVGTLQRLPRIIGDGMLRELAYTGRQFGA
EEARSIGLVNRVYPDQDSLLAGVMEIAHEIAAKSPIAVTGTKAMISYMRDHTVNDGLEYV
ATWNAAMLQSNDLRVAIAAHMSKQKPEFVD

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