SitesBLAST

D176 (≠ H121) mutation D->A,D: Strongly decreases dienoyl-CoA and trienoyl-CoA isomerase activity.
E196 (= E141) mutation E->D,Q: Strongly decreases dienoyl-CoA and trienoyl-CoA isomerase activity.
D204 (= D149) mutation D->A,N: Strongly decreases dienoyl-CoA and trienoyl-CoA isomerase activity.

O53561 Enoyl-CoA hydratase EchA19; EC 4.2.1.- from Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv) (see 2 papers)
28% identity, 86% coverage: 18:248/270 of query aligns to 21:249/266 of O53561

query
sites
O53561

V

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K135 (≠ S136) modified: N6-succinyllysine; mutation to E: Nearly wild-type levels of succinylation in vitro, reduces specific activity 8-fold.
135:142 (vs. 136:143, 25% identical) mutation to EFGISEAE: Very low levels of succinylation in vitro, reduces specific activity 15-fold.
K142 (≠ R143) modified: N6-succinyllysine; mutation to E: About 50% succinylation in vitro, reduces specific activity 7-fold.

6slbAAA Enoyl-CoA hydratase/carnithine racemase (see paper)
28% identity, 79% coverage: 12:223/270 of query aligns to 10:215/257 of 6slbAAA

query
sites
6slbAAA

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active site: Q64 (≠ L66), F69 (≠ M71), L80 (= L82), N84 (= N86), A108 (≠ G118), S111 (≠ H121), A130 (≠ M140), F131 (≠ E141), L136 (≠ M146), P138 (= P148), D139 (= D149)
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 (≠ D60), A62 (≠ S64), Q64 (≠ L66), D65 (= D67), L66 (≠ V68), Y76 (≠ P78), A108 (≠ G118), F131 (≠ E141), D139 (= D149)

Sites not aligning to the query:

active site: 224, 234

6slaAAA Enoyl-CoA hydratase/carnithine racemase (see paper)
28% identity, 84% coverage: 12:238/270 of query aligns to 7:218/245 of 6slaAAA

query
sites
6slaAAA

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active site: Q61 (≠ L66), L68 (= L82), N72 (= N86), A96 (≠ G118), S99 (≠ H121), A118 (≠ M140), F119 (≠ E141), L124 (≠ M146), P126 (= P148), N127 (≠ D149), A212 (≠ M232)
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 (≠ M26), A59 (≠ S64), Q61 (≠ L66), D62 (= D67), L63 (≠ V68), L68 (= L82), Y71 (≠ I85), A94 (≠ W116), G95 (= G117), A96 (≠ G118), F119 (≠ E141), I122 (≠ W144), L124 (≠ M146), N127 (≠ D149)

Sites not aligning to the query:

5jbxB Crystal structure of liuc in complex with coenzyme a and malonic acid (see paper)
30% identity, 71% coverage: 25:216/270 of query aligns to 25:212/261 of 5jbxB

query
sites
5jbxB

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active site: A67 (≠ L66), R72 (≠ M71), L84 (≠ A90), R88 (≠ Q94), G112 (= G118), E115 (≠ H121), T134 (≠ M140), E135 (= E141), I140 (≠ M146), P142 (= P148), G143 (≠ D149)
binding coenzyme a: R25 (≠ K25), R26 (≠ M26), A28 (= A28), A65 (≠ S64), D68 (= D67), L69 (≠ V68), K70 (= K69), L110 (≠ W116), G111 (= G117), T134 (≠ M140), E135 (= E141), L138 (≠ W144), R168 (≠ I174)

Sites not aligning to the query:

active site: 228, 238
binding coenzyme a: 24

3h81A Crystal structure of enoyl-coa hydratase from mycobacterium tuberculosis (see paper)
26% identity, 92% coverage: 9:256/270 of query aligns to 7:240/256 of 3h81A

query
sites
3h81A

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T

S

A

S

L

L

M

S

R

E

E

G

T

L

L
|
L

Y

Y

Q

E

L

R

R

R

V

L

I

F

L

-

G

-

K

-

N

H

S

S

K

A

I
x
F

K

A

I

T

H

E

N

D

Q
|
Q

T

S

H

E

active site: A64 (≠ L66), M69 (= M71), T79 (≠ S89), F83 (≠ S97), G107 (= G118), E110 (≠ H121), P129 (≠ M140), E130 (= E141), V135 (≠ M146), P137 (= P148), G138 (≠ D149), L223 (= L236), F233 (≠ I249)
binding calcium ion: F233 (≠ I249), Q238 (= Q254)

3q0jC Crystal structure of the mycobacterium tuberculosis crotonase in complex with the inhibitor acetoacetylcoa
26% identity, 92% coverage: 9:256/270 of query aligns to 8:241/255 of 3q0jC

query
sites
3q0jC

V

V

K

E

I

R

K

D

H

Q

S

R

I

V

A

G

Y

I

V

I

S

T

L

L

A

N

R

R

P

P

E
x
Q

K
x
A

M
x
L

N

N

A
|
A

L

L

D

N

M

S

A

Q

M

V

F

M

Q

N

S

E

I

V

V

T

S

S

T

A

I

A

K

T

A

E

L

L

R

D

K

D

N

D

R

P

G

D

I

I

R

G

A

A

V

I

I

I

V

I

S

T

G

G

Q

S

G

A

D

K

N

A

F

F

C

A

S
x
A

G
|
G

L
x
A

D
|
D

V
x
I

K
|
K

S

E

M
|
M

M

A

I

D

S

-

P

-

T

-

G

-

P

-

L

-

K

-

L

-

L

L

K

T

K

F

I

A

N

D

P

A

W

F

S
x
T

A

A

N

D

M

F

A

-

Q

-

R

-

V

-

S
x
F

A

A

D

T

W

W

Q

G

K

K

V

L

S

A

A

A

-

V

-

R

-

T

P

P

V

T

I

I

M

A

A

A

I

V

H

A

G

G

R

Y

C

A

W

L

G
|
G

G

G

L

C

H
x
E

I

L

A

A

L

M

G

M

G

C

D

D

I

V

R

L

I

I

A

A

T

A

P

D

D

T

A

A

S

K

L

F

S

G

I

Q

M
x
P

E
|
E

G

I

R

K

W

L

G

G

M
x
V

I

L

P
|
P

D
x
G

M
|
M

G

G

L

S

L

Q

A

R

L

L

R

T

T

R

H

A

C

I

R

G

I

K

D

A

V

K

A

A

K

M

E

D

L

L

T

I

M

L

T

T

A

G

K

R

I

T

I

M

T

D

G

A

E

A

E

E

A

A

Q

E

K

R

A

S

G

G

L

L

V

V

T

S

H

R

V

V

-

V

-

P

T

A

E

D

N

D

P

L

M

L

K

T

M

E

A

A

Q

R

A

A

L

T

A

A

E

T

I

I

C

S

Q

Q

Q

M

S

S

P

A

D

S

S

A

V

A

A

R

A

M

V

A

K

K

K

E

L

A

Y

V

N

N

K

R

S

A

W

F

I

-

G

-

R

-

G

E

T

S

A

S

L

L

M

S

R

E

E

G

T

L

L
|
L

Y

Y

Q

E

L

R

R

R

V

L

I

F

L

-

G

-

K

-

N

H

S

S

K

A

I
x
F

K

A

I

T

H

E

N

D

Q

Q

T

S

H

E

active site: A65 (≠ L66), M70 (= M71), T80 (≠ S89), F84 (≠ S97), G108 (= G118), E111 (≠ H121), P130 (≠ M140), E131 (= E141), V136 (≠ M146), P138 (= P148), G139 (≠ D149), L224 (= L236), F234 (≠ I249)
binding acetoacetyl-coenzyme a: Q23 (≠ E24), A24 (≠ K25), L25 (≠ M26), A27 (= A28), A63 (≠ S64), G64 (= G65), A65 (≠ L66), D66 (= D67), I67 (≠ V68), K68 (= K69), M70 (= M71), F84 (≠ S97), G107 (= G117), G108 (= G118), E111 (≠ H121), P130 (≠ M140), E131 (= E141), P138 (= P148), G139 (≠ D149), M140 (= M150)

3q0gC Crystal structure of the mycobacterium tuberculosis crotonase bound to a reaction intermediate derived from crotonyl coa
26% identity, 92% coverage: 9:256/270 of query aligns to 8:241/255 of 3q0gC

query
sites
3q0gC

V

V

K

E

I

R

K

D

H

Q

S

R

I

V

A

G

Y

I

V

I

S

T

L

L

A

N

R

R

P

P

E

Q

K

A

M
x
L

N

N

A

A

L

L

D

N

M

S

A

Q

M

V

F

M

Q

N

S

E

I

V

V

T

S

S

T

A

I

A

K

T

A

E

L

L

R

D

K

D

N

D

R

P

G

D

I

I

R

G

A

A

V

I

I

I

V

I

S

T

G

G

Q

S

G

A

D

K

N

A

F

F

C

A

S
x
A

G

G

L
x
A

D

D

V
x
I

K
|
K

S

E

M
|
M

M

A

I

D

S

-

P

-

T

-

G

-

P

-

L

-

K

-

L

-

L

L

K

T

K

F

I

A

N

D

P

A

W

F

S
x
T

A

A

N

D

M

F

A

-

Q

-

R

-

V

-

S
x
F

A

A

D

T

W

W

Q

G

K

K

V

L

S

A

A

A

-

V

-

R

-

T

P

P

V

T

I

I

M

A

A

A

I

V

H

A

G

G

R
x
Y

C

A

W

L

G

G

G
|
G

G

G

L

C

H
x
E

I

L

A

A

L

M

G

M

G

C

D

D

I

V

R

L

I

I

A

A

T

A

P

D

D

T

A

A

S

K

L

F

S

G

I

Q

M
x
P

E
|
E

G

I

R

K

W
x
L

G

G

M
x
V

I

L

P
|
P

D
x
G

M

M

G

G

L

S

L

Q

A

R

L

L

R

T

T

R

H

A

C

I

R

G

I

K

D

A

V

K

A

A

K

M

E

D

L

L

T

I

M

L

T

T

A

G

K

R

I

T

I

M

T

D

G

A

E

A

E

E

A

A

Q

E

K

R

A

S

G

G

L

L

V

V

T

S

H

R

V

V

-

V

-

P

T

A

E

D

N

D

P

L

M

L

K

T

M

E

A

A

Q

R

A

A

L

T

A

A

E

T

I

I

C

S

Q

Q

Q

M

S

S

P

A

D

S

S

A

V

A

A

R

A

M

V

A

K

K

K

E

L

A

Y

V

N

N

K

R

S

A

W

F

I

-

G

-

R

-

G

E

T

S

A

S

L

L

M

S

R

E

E

G

T

L

L
|
L

Y

Y

Q

E

L

R

R

R

V

L

I

F

L

-

G

-

K

-

N

H

S

S

K

A

I
x
F

K

A

I

T

H

E

N

D

Q

Q

T

S

H

E

active site: A65 (≠ L66), M70 (= M71), T80 (≠ S89), F84 (≠ S97), G108 (= G118), E111 (≠ H121), P130 (≠ M140), E131 (= E141), V136 (≠ M146), P138 (= P148), G139 (≠ D149), L224 (= L236), F234 (≠ I249)
binding coenzyme a: L25 (≠ M26), A63 (≠ S64), I67 (≠ V68), K68 (= K69), Y104 (≠ R114), P130 (≠ M140), E131 (= E141), L134 (≠ W144)

3q0gD Crystal structure of the mycobacterium tuberculosis crotonase bound to a reaction intermediate derived from crotonyl coa
26% identity, 92% coverage: 9:256/270 of query aligns to 7:236/250 of 3q0gD

query
sites
3q0gD

V

V

K

E

I

R

K

D

H

Q

S

R

I

V

A

G

Y

I

V

I

S

T

L

L

A

N

R

R

P

P

E

Q

K

A

M

L

N

N

A

A

L

L

D

N

M

S

A

Q

M

V

F

M

Q

N

S

E

I

V

V

T

S

S

T

A

I

A

K

T

A

E

L

L

R

D

K

D

N

D

R

P

G

D

I

I

R

G

A

A

V

I

I

I

V

I

S

T

G

G

Q

S

G

A

D

K

N

A

F

F

C

A

S

A

G

G

L
x
A

D

D

V

I

K

K

S

E

M
|
M

M

F

I

A

S

-

P

-

T

-

G

-

P

-

L

-

K

-

L

-

K

-

I

-

N

D

P

A

W

F

S
x
T

A

A

N

D

M

F

A

-

Q

-

R

-

V

-

S
x
F

A

A

D

T

W

W

Q

G

K

K

V

L

S

A

A

A

-

V

-

R

-

T

P

P

V

T

I

I

M

A

A

A

I

V

H

A

G

G

R

Y

C

A

W

L

G

G

G
|
G

G

G

L

C

H
x
E

I

L

A

A

L

M

G

M

G

C

D

D

I

V

R

L

I

I

A

A

T

A

P

D

D

T

A

A

S

K

L

F

S

G

I

Q

M
x
P

E
|
E

G

I

R

K

W

L

G

G

M
x
V

I

L

P
|
P

D
x
G

M

M

G

G

L

S

L

Q

A

R

L

L

R

T

T

R

H

A

C

I

R

G

I

K

D

A

V

K

A

A

K

M

E

D

L

L

T

I

M

L

T

T

A

G

K

R

I

T

I

M

T

D

G

A

E

A

E

E

A

A

Q

E

K

R

A

S

G

G

L

L

V

V

T

S

H

R

V

V

-

V

-

P

T

A

E

D

N

D

P

L

M

L

K

T

M

E

A

A

Q

R

A

A

L

T

A

A

E

T

I

I

C

S

Q

Q

Q

M

S

S

P

A

D

S

S

A

V

A

A

R

A

M

V

A

K

K

K

E

L

A

Y

V

N

N

K

R

S

A

W

F

I

-

G

-

R

-

G

E

T

S

A

S

L

L

M

S

R

E

E

G

T

L

L
|
L

Y

Y

Q

E

L

R

R

R

V

L

I
x
F

L

-

G

-

K

-

N

H

S

S

K

A

I
x
F

K

A

I

T

H

E

N

D

Q

Q

T

S

H

E

active site: A64 (≠ L66), M69 (= M71), T75 (≠ S89), F79 (≠ S97), G103 (= G118), E106 (≠ H121), P125 (≠ M140), E126 (= E141), V131 (≠ M146), P133 (= P148), G134 (≠ D149), L219 (= L236), F229 (≠ I249)
binding Butyryl Coenzyme A: F225 (≠ I242)

Sites not aligning to the query:

binding Butyryl Coenzyme A: 241

Q5LLW6 Methylthioacryloyl-CoA hydratase; EC 4.2.1.155 from Ruegeria pomeroyi (strain ATCC 700808 / DSM 15171 / DSS-3) (Silicibacter pomeroyi) (see paper)
25% identity, 79% coverage: 13:226/270 of query aligns to 19:240/267 of Q5LLW6

query
sites
Q5LLW6

H

N

S

G

I

V

A

C

Y

V

V

V

S

T

L

L

A

N

R

R

P

P

E

D

K
|
K

M
x
R

N

N

A

A

L

L

D

D

M

V

A

A

M

T

F

I

Q

E

S

E

I

L

V

V

S

T

T

F

I

F

K

S

A

T

L

A

R

H

K

R

N

-

R

K

G

G

I

V

R

R

A

A

V

V

I

V

V

L

S

T

G

G

Q

A

G

G

D

D

N

H

F

F

C

C

S
x
A

G

G

L
|
L

D

D

V
x
L

K

-

S

-

M

-

I

-

S

-

P

-

T

-

G

-

P

-

L

-

K

-

L

-

K

-

I

V

N

E

P

H

W

W

-

K

-

A

-

D

-

R

S

S

A

A

N

D

M

D

A

F

Q

M

R

H

V

V

S

C

A

L

D

R

W

W

Q

H

K

E

V

A

-

F

-

N

-

K

-

M

-

E

-

Y

-

G

S

G

A

V

P

P

V

I

I

I

M

A

A

A

I

L

H

R

G

G

R

A

C

V

W

V

G

G

G
|
G

G

G

L

L

H
x
E

I

L

A

A

L

S

G

A

D

H

I

L

R

R

I

V

A

M

T

D

P

Q

D

S

A

T

S

Y

L

F

S

A

I

L

M

P

E
|
E

G

G

R

Q

W
x
R

G

G

M

I

I

F

P

T

D

-

M

-

G
|
G

G

G

L

G

L

A

A

T

L

I

R

R

T

V

H

S

C

D

R

M

I

I

D

G

V

K

A

Y

K

R

-

M

-

I

E

D

L

M

T

I

M

L

T

T

A

G

K

R

I

V

I

Y

T

Q

G

G

E

Q

E

E

A

A

Q

A

K

D

A

L

G

G

L

L

V

A

T

Q

H

Y

V

I

T

T

E

E

-

G

N

S

P

S

M

F

K

D

M

K

A

A

Q

M

A

E

L

L

A

A

E

D

E

K

I

I

C

A

Q

S

Q

N

S

L

P

P

-

L

-

T

-

N

-

F

-

A

-

I

-

C

-

S

-

A

-

I

-

S

-

H

-

M

D

Q

S

N

V

M

A

S

A

G

V

L

K

D

K

A

L

A

Y

Y

N

A

K

E

S

A

W

F

I

V

G

G

K31 (= K25) binding 3-(methylsulfanyl)acryloyl-CoA
R32 (≠ M26) binding 3-(methylsulfanyl)acryloyl-CoA
A69 (≠ S64) binding 3-(methylsulfanyl)acryloyl-CoA
L71 (= L66) binding 3-(methylsulfanyl)acryloyl-CoA
L73 (≠ V68) binding 3-(methylsulfanyl)acryloyl-CoA
G118 (= G118) binding 3-(methylsulfanyl)acryloyl-CoA
E121 (≠ H121) active site, Nucleophile; mutation to A: Abolishes catalytic activity.
E141 (= E141) active site, Proton acceptor; mutation to A: Abolishes catalytic activity.
R144 (≠ W144) binding 3-(methylsulfanyl)acryloyl-CoA
G149 (= G151) binding 3-(methylsulfanyl)acryloyl-CoA

6yswA E. Coli anaerobic trifunctional enzyme subunit-alpha in complex with coenzyme a
32% identity, 73% coverage: 14:211/270 of query aligns to 12:206/707 of 6yswA

query
sites
6yswA

S

N

I

I

A

A

Y

V

V

I

S

T

L

I

A

D

R

V

P

P

-

G

E
|
E

K

K

M
|
M

N

N

A

T

L

L

D

K

M

A

A

E

M

F

F

A

Q

S

S

Q

I

V

V

R

S

A

T

I

I

I

K

K

A

Q

L

L

R

R

K

E

N

N

R

K

G

E

I

L

R

R

A

G

V

V

I

V

-

F

V

V

S

S

G

A

Q

K

G

P

D

D

N

N

F

F

C

I

S

A

G

G

L
x
A

D
|
D

V
x
I

K

N

S

M

M
x
I

M

-

I

-

S

-

P

-

T

-

G

G

P

N

L

C

K

K

L

T

L

A

K

Q

K

E

I

A

N

E

P

A

W

L

S

-

A
|
A

N

R

M

Q

A

G

Q
|
Q

R

Q

V

L

S

M

A

A

D

E

W

I

Q

H

K

A

V

L

S

P

A

I

P

Q

V

V

I

I

M

A

A

A

I

I

H

H

G

G

R

A

C

C

W

L

G

G

G
|
G

G

G

L

L

H
x
E

I

L

A

A

L

L

G

A

G

C

D

H

I

G

R

R

I

V

A

C

T

T

-

D

P

P

D

K

A

T

S

V

L

L

S

G

I

L

M
x
P

E
|
E

G

V

R

Q

W
x
L

G

G

M

L

I

L

P

P

D
x
G

M

S

G

G

L

T

L

Q

A

R

L

L

R

P

T

R

H

L

C

I

R

G

I

V

D

S

V

T

A

A

K

L

E

E

L

M

T

I

M

L

T

T

A

G

K

K

I

Q

I

L

T

R

G

A

E

K

E

Q

A

A

Q

L

K

K

A

L

G

G

L

L

V

V

T

D

H

D

V

V

T

V

E

P

N

H

P

S

M

I

K

-

M

L

A

L

Q

E

A

A

L

A

A

V

E

E

E

L

I

A

C

K

Q

K

Q

E

S

R

P

P

D

S

S

S

active site: A66 (≠ L66), I71 (≠ M71), A84 (= A90), Q88 (= Q94), G112 (= G118), E115 (≠ H121), P136 (≠ M140), E137 (= E141), G145 (≠ D149)
binding coenzyme a: E23 (= E24), M25 (= M26), A66 (≠ L66), D67 (= D67), I68 (≠ V68), P136 (≠ M140), E137 (= E141), L140 (≠ W144)

Sites not aligning to the query:

active site: 264, 422, 443, 455, 493
binding coenzyme a: 290, 293

4izcB Crystal structure of dmdd e121a in complex with mta-coa (see paper)
25% identity, 79% coverage: 13:226/270 of query aligns to 18:239/266 of 4izcB

query
sites
4izcB

H

N

S

G

I

V

A

C

Y

V

V

V

S

T

L

L

A

N

R

R

P

P

E
x
D

K
|
K

M
x
R

N

N

A
|
A

L

L

D

D

M

V

A

A

M

T

F

I

Q

E

S

E

I

L

V

V

S

T

T

F

I

F

K

S

A

T

L

A

R

H

K

R

N

-

R

K

G

G

I

V

R

R

A

A

V

V

I

V

V

L

S

T

G

G

Q

A

G

G

D

D

N

H

F

F

C

C

S
x
A

G

G

L
|
L

D
|
D

V
x
L

K

-

S

-

M

-

I

-

S

-

P

-

T

-

G

-

P

-

L

-

K

-

L

-

K

-

I

V

N

E

P
x
H

W

W

-

K

-

A

-

D

-

R

S

S

A

A

N

D

M

D

A

F

Q

M

R

H

V

V

S
x
C

A

L

D

R

W
|
W

Q
x
H

K

E

V

A

-

F

-

N

-

K

-

M

-

E

-

Y

-

G

S

G

A

V

P

P

V

I

I

I

M

A

A

A

I

L

H

R

G

G

R

A

C

V

W

V

G

G

G
|
G

G

G

L

L

H
x
A

I

L

A

A

L

S

G

A

D

H

I

L

R

R

I

V

A

M

T

D

P

Q

D

S

A

T

S

Y

L

F

S

A

I

L

M
x
P

E
|
E

G

G

R

Q

W
x
R

G

G

M

I

I

F

P

T

D

-

M

-

G
|
G

G

G

L

G

L

A

A

T

L

I

R

R

T

V

H

S

C

D

R

M

I

I

D

G

V

K

A

Y

K

R

-

M

-

I

E

D

L

M

T

I

M

L

T

T

A

G

K

R

I

V

I

Y

T

Q

G

G

E

Q

E

E

A

A

Q

A

K

D

A

L

G

G

L

L

V

A

T

Q

H

Y

V

I

T

T

E

E

-

G

N

S

P

S

M

F

K

D

M

K

A

A

Q

M

A

E

L

L

A

A

E

D

E

K

I

I

C

A

Q

S

Q

N

S

L

P

P

-

L

-

T

-

N

-

F

-

A

-

I

-

C

-

S

-

A

-

I

-

S

-

H

-

M

D

Q

S

N

V

M

A

S

A

G

V

L

K

D

K

A

L

A

Y
|
Y

N

A

K

E

S

A

W

F

I

V

G

G

active site: L70 (= L66), H75 (≠ P87), C89 (≠ S97), H93 (≠ Q101), G117 (= G118), A120 (≠ H121), E140 (= E141), G148 (= G151), Y232 (= Y219)
binding methylthioacryloyl-CoA: D29 (≠ E24), K30 (= K25), R31 (≠ M26), A33 (= A28), A68 (≠ S64), L70 (= L66), D71 (= D67), L72 (≠ V68), W92 (= W100), G117 (= G118), P139 (≠ M140), E140 (= E141), R143 (≠ W144), G148 (= G151)

6p5uE Structure of an enoyl-coa hydratase/aldolase isolated from a lignin- degrading consortium (see paper)
27% identity, 67% coverage: 7:188/270 of query aligns to 8:187/246 of 6p5uE

query
sites
6p5uE

V

V

E

K

V

V

K

Q

I

F

K

D

H

E

S

G

I

I

A

A

Y

W

V

V

S

S

L

L

A

N

R

R

P

P

E
x
D

K
|
K

M
x
R

N

N

A
|
A

L

M

D

S

M

P

A

T

M

L

F

N

Q

R

S

E

I

M

V

L

S

Q

T

V

I

L

K

E

A

A

L

L

R

E

K

F

N

D

R

D

G

R

I

C

R

G

A

V

V

V

I

V

V

L

S

T

G

G

Q

E

G

G

D

D

N

S

F

F

C

S

S
x
A

G

G

L
x
M

D
|
D

V
x
L

K

K

S

E

M
x
Y

M

F

I

R

S

E

P

T

T
x
D

G

N

P

A

L

P

K

A

L

L

L

I

K

K

K

A

I

-

N

-

P

-

W

-

S

-

A

-

N

-

M

Q

A

I

Q

R

R
|
R

V

A

S

A

A

G

D
x
A

W

W

Q

Q

-

W

-

R

-

K

-

L

-

R

K

F

V

Y

S

A

A

K

P

P

V

T

I

I

M

A

A

M

I

V

H

N

G

G

R
x
W

C

C

W
x
F

G

G

G
|
G

G

A

L

F

H
x
T

I

P

A

L

L

I

G

A

G

C

D

D

I

L

R

A

I

V

A

A

T

A

P

D

D

E

A

A

S

T

L

F

S

G

I

L

M
x
S

E
|
E

G

I

R

N

W
|
W

G

G

M
x
I

I

I

P
|
P

D
x
A

M

G

G

N

G

V

L

T

L

K

A

A

L

V

R

S

T

Q

H

V

C

C

R

G

I

E

D

R

V

A

A

A

K

L

E

Y

L

Y

T

I

M

M

T

S

A

G

K

E

I

P

I

F

T

G

G

G

E

Q

E

K

A

A

Q

R

K

E

A

I

G

G

L

L

V

V

T

N

H

E

active site: M67 (≠ L66), Y72 (≠ M71), D77 (≠ T76), R89 (= R95), A93 (≠ D99), G117 (= G118), T120 (≠ H121), E140 (= E141), I145 (≠ M146), P147 (= P148), A148 (≠ D149)
binding coenzyme a: D25 (≠ E24), K26 (= K25), R27 (≠ M26), A29 (= A28), A65 (≠ S64), M67 (≠ L66), D68 (= D67), L69 (≠ V68), W113 (≠ R114), F115 (≠ W116), S139 (≠ M140), W143 (= W144)

Sites not aligning to the query:

active site: 236, 246

4izdA Crystal structure of dmdd e121a in complex with mmpa-coa (see paper)
25% identity, 80% coverage: 12:226/270 of query aligns to 17:239/253 of 4izdA

query
sites
4izdA

K

D

H

N

S

G

I

V

A

C

Y

V

V

V

S

T

L

L

A

N

R

R

P

P

E
x
D

K
|
K

M
x
R

N

N

A
|
A

L

L

D

D

M

V

A

A

M

T

F

I

Q

E

S

E

I

L

V

V

S

T

T

F

I

F

K

S

A

T

L

A

R

H

K

R

N

-

R

K

G

G

I

V

R

R

A

A

V

V

I

V

V

L

S

T

G

G

Q

A

G

G

D

D

N

H

F

F

C

C

S
x
A

G

G

L
|
L

D
|
D

V
x
L

K

-

S

-

M

-

I

-

S

-

P

-

T

-

G

-

P

-

L

-

K

-

L

-

K

-

I

V

N

E

P
x
H

W

W

-

K

-

A

-

D

-

R

S

S

A

A

N

D

M

D

A

F

Q

M

R

H

V

V

S
x
C

A

L

D

R

W

W

Q
x
H

K

E

V

A

-

F

-

N

-

K

-

M

-

E

-

Y

-

G

S

G

A

V

P

P

V

I

I

I

M

A

A

A

I

L

H

R

G

G

R

A

C

V

W

V

G

G

G
|
G

G

G

L

L

H
x
A

I

L

A

A

L

S

G

A

D

H

I

L

R

R

I

V

A

M

T

D

P

Q

D

S

A

T

S

Y

L

F

S

A

I

L

M

P

E
|
E

G

G

R

Q

W

R

G

G

M

I

I

F

P

T

D

-

M

-

G
|
G

G

G

L

G

L

A

A

T

L

I

R

R

T

V

H

S

C

D

R

M

I

I

D

G

V

K

A

Y

K

R

-

M

-

I

E

D

L

M

T

I

M

L

T

T

A

G

K

R

I

V

I

Y

T

Q

G

G

E

Q

E

E

A

A

Q

A

K

D

A

L

G

G

L

L

V

A

T

Q

H

Y

V

I

T

T

E

E

-

G

N

S

P

S

M

F

K

D

M

K

A

A

Q

M

A

E

L

L

A

A

E

D

E

K

I

I

C

A

Q

S

Q

N

S

L

P

P

-

L

-

T

-

N

-

F

-

A

-

I

-

C

-

S

-

A

-

I

-

S

-

H

-

M

D

Q

S

N

V

M

A

S

A

G

V

L

K

D

K

A

L

A

Y
|
Y

N

A

K

E

S

A

W

F

I

V

G

G

active site: L70 (= L66), H75 (≠ P87), C89 (≠ S97), H93 (≠ Q101), G117 (= G118), A120 (≠ H121), E140 (= E141), G148 (= G151), Y232 (= Y219)
binding 3-methylmercaptopropionate-CoA (MMPA-CoA): D29 (≠ E24), K30 (= K25), R31 (≠ M26), A33 (= A28), A68 (≠ S64), L70 (= L66), D71 (= D67), L72 (≠ V68)

3p85A Crystal structure enoyl-coa hydratase from mycobacterium avium (see paper)
29% identity, 76% coverage: 18:221/270 of query aligns to 14:197/224 of 3p85A

query
sites
3p85A

V

L

S

T

L

L

A

N

R

R

P

P

E

Q

K

A

M

R

N

N

A

A

L

L

D

S

M

A

A

A

M

L

F

R

Q

D

S

R

I

F

V

F

S

G

T

A

I

L

K

A

A

D

L

A

R

E

K

T

N
x
D

R

D

G
x
D

I

V

R

D

A

V

V

V

I

I

V

I

S

T

G

G

Q

A

G

D

D

P

N

V

F

F

C

C

S

A

G

G

L
|
L

D

D

V

-

K

-

S

-

M

-

I

-

S

-

P

-

T

-

G

-

P

-

L

L

K

K

L

E

L
|
L

K
x
P

K

D

I

I

N

S

P

P

W

R

S

-

A

-

N

-

M

-

A

-

Q

-

R

-

V

-

S

-

A

-

D

-

W

W

Q

P

K

A

V

L

S

T

A

K

P

P

V

V

I

I

M

G

A

A

I

I

H

N

G

G

R

A

C

A

W

V

G

T

G
|
G

G

G

L

L

H
x
E

I

L

A

A

L

L

G

Y

G

C

D

D

I

I

R

L

I

I

A

A

T

S

P

E

D

N

A

A

S

R

L

F

S

A

I

D

M
x
T

E
x
H

G

A

R

R

W

V

G

G

M
x
L

I

L

P
|
P

D
x
T

M

W

G

G

G

L

L

S

L

V

A

R

L

L

R

P

T

Q

H

K

C

V

R

G

I

I

D

G

V

L

A

A

K

R

E

R

L

M

T

S

M

L

T

T

A

G

K

D

I

Y

I

L

T

S

G

A

E

A

E

D

A

A

Q

L

K

R

A

A

G

G

L

L

V

V

T

T

H

E

V

V

T

V

-

P

-

H

E

D

N

Q

P

L

M

L

K

G

M

A

A

A

Q

R

A

A

L

V

A

A

E

A

E

S

I

I

C

V

Q

G

Q

N

S

N

P

Q

D

N

S

A

V

V

A

R

A

A

V

L

K

L

K

T

L

S

Y

Y

N

H

K

R

active site: L62 (= L66), L67 (= L82), P68 (≠ K83), G92 (= G118), E95 (≠ H121), T114 (≠ M140), H115 (≠ E141), L120 (≠ M146), P122 (= P148), T123 (≠ D149)
binding calcium ion: D43 (≠ N47), D45 (≠ G49)

Sites not aligning to the query:

active site: 208, 219

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)
26% identity, 80% coverage: 7:221/270 of query aligns to 11:225/276 of O69762

query
sites
O69762

V

V

E

K

V

V

K

E

I

I

K

E

H

D

S

G

I

I

A

A

Y

F

V

V

S

I

L

L

A

N

R

R

P

P

E

E

K
|
K

M

R

N

N

A

A

L

M

D

S

M

P

A

T

M

L

F

N

Q

R

S

E

I

M

V

I

S

D

T

V

I

L

K

E

A

T

L

L

R

E

K

Q

N

D

R

P

G

A

I

A

R

G

A

V

V

L

I

V

V

L

S

T

G

G

Q

A

G

G

D

E

N

A

F

W

C

T

S
x
A

G

G

L
x
M

D

D

V
x
L

K

K

S

E

M
x
Y

M

F

I

R

S

E

-

V

P

D

T

A

G

G

P

P

L

E

K

I

L

L

L

Q

K

E

K

K

I

I

N

-

P

-

W

-

S

-

A

-

N

-

M

-

A

-

Q

R

R

R

V

E

S

A

A

S

D

Q

W

W

Q

Q

-

W

-

K

-

L

-

R

K

M

V

Y

S

A

A

K

P

P

V

T

I

I

M

A

A

M

I

V

H

N

G

G

R

W

C

C

W

F

G

G

G
|
G

G

G

L

F

H
x
S

I

P

A

L

L

V

G

A

G

C

D

D

I

L

R

A

I

I

A

C

T

A

P

D

D

E

A

A

S

T

L

F

S

G

I

L

M
x
S

E
|
E

G

I

R

N

W
|
W

G

G

M

I

I

P

P

P

D

-

M

-

G
|
G

G

N

L

L

L

V

A

S

L

K

R

A

T

M

H

A

C

D

R

T

I

V

D

G

V

H

A

R

K

Q

E

S

L

L

T

Y

-

Y

-

I

M

M

T

T

A

G

K

K

I

T

I

F

T

G

G

G

E

Q

E

K

A

A

Q

A

K

E

A

M

G

G

L

L

V

V

T

N

H

E

V

S

T

V

E

-

N

-

P

P

M

L

-

A

-

Q

-

L

-

R

K

E

M

V

A

T

Q

I

A

E

L

L

A

A

E

R

E

N

I

L

C

L

Q

E

Q

K

S

N

P

P

D

V

S

V

V

L

A

R

A

A

V

A

K

K

K

H

L

G

Y

F

N

K

K

R

K29 (= K25) binding acetyl-CoA
A68 (≠ S64) binding acetyl-CoA
M70 (≠ L66) binding acetyl-CoA
L72 (≠ V68) binding acetyl-CoA
Y75 (≠ M71) binding vanillin
G120 (= G118) binding acetyl-CoA
S123 (≠ H121) mutation to A: Reduced kcat compared to wild-type but not markerdly.
S142 (≠ M140) binding acetyl-CoA
E143 (= E141) mutation to A: Abolishes catalytic activity.
W146 (= W144) binding acetyl-CoA
G151 (= G151) binding vanillin

Sites not aligning to the query:

1 modified: Initiator methionine, Removed
239 binding vanillin; 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)
26% identity, 80% coverage: 7:221/270 of query aligns to 9:223/246 of 2vssD

query
sites
2vssD

V

V

E

K

V

V

K

E

I

I

K

E

H

D

S

G

I

I

A

A

Y

F

V

V

S

I

L

L

A

N

R

R

P

P

E
|
E

K
|
K

M
x
R

N

N

A
|
A

L

M

D

S

M

P

A

T

M

L

F

N

Q

R

S

E

I

M

V

I

S

D

T

V

I

L

K

E

A

T

L

L

R

E

K

Q

N

D

R

P

G

A

I

A

R

G

A

V

V

L

I

V

V

L

S

T

G

G

Q

A

G

G

D

E

N

A

F

W

C

T

S
x
A

G

G

L
x
M

D
|
D

V
x
L

K

K

S

E

M
x
Y

M
x
F

I

R

S

E

-

V

P
x
D

T

A

G

G

P

P

L

E

K

I

L

L

L

Q

K

E

K

K

I

I

N

-

P

-

W

-

S

-

A

-

N

-

M

-

A

-

Q

R

R
|
R

V

E

S

A

A

S

D
x
Q

W

W

Q
|
Q

-

W

-

K

-

L

-

R

K

M

V

Y

S

A

A

K

P

P

V

T

I

I

M

A

A

M

I

V

H

N

G

G

R
x
W

C

C

W
x
F

G

G

G
|
G

G

G

L

F

H
x
S

I

P

A

L

L

V

G

A

G

C

D

D

I

L

R

A

I

I

A

C

T

A

P

D

D

E

A

A

S

T

L

F

S

G

I

L

M
x
S

E
|
E

G

I

R

N

W

W

G

G

M
x
I

I

P

P
|
P

D

-

M

-

G
|
G

G
x
N

L

L

L

V

A

S

L

K

R

A

T

M

H

A

C

D

R

T

I

V

D

G

V

H

A

R

K

Q

E

S

L

L

T

Y

-

Y

-

I

M

M

T

T

A

G

K

K

I

T

I

F

T

G

G

G

E

Q

E

K

A

A

Q

A

K

E

A

M

G

G

L

L

V

V

T

N

H

E

V

S

T

V

E

-

N

-

P

P

M

L

-

A

-

Q

-

L

-

R

K

E

M

V

A

T

Q

I

A

E

L

L

A

A

E

R

E

N

I

L

C

L

Q

E

Q

K

S

N

P

P

D

V

S

V

V

L

A

R

A

A

V

A

K

K

K

H

L

G

Y

F

N

K

K

R

active site: M68 (≠ L66), Y73 (≠ M71), D78 (≠ P75), R90 (= R95), Q94 (≠ D99), G118 (= G118), S121 (≠ H121), S140 (≠ M140), E141 (= E141), I146 (≠ M146), P148 (= P148), G149 (= G151)
binding acetyl coenzyme *a: E26 (= E24), K27 (= K25), R28 (≠ M26), A30 (= A28), A66 (≠ S64), M68 (≠ L66), D69 (= D67), L70 (≠ V68), F74 (≠ M72), W114 (≠ R114), F116 (≠ W116), S140 (≠ M140)
binding 4-hydroxy-3-methoxybenzaldehyde: M68 (≠ L66), Y73 (≠ M71), F74 (≠ M72), Q96 (= Q101), E141 (= E141), G149 (= G151), N150 (≠ G152)

Sites not aligning to the query:

active site: 237

5dufA Crystal structure of m. Tuberculosis echa6 bound to ligand gsk729a (see paper)
26% identity, 77% coverage: 13:220/270 of query aligns to 10:202/245 of 5dufA

query
sites
5dufA

H

E

S

A

I

V

A

L

Y

T

V

I

S

E

L

L

A

Q

R

R

P
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