SitesBLAST

R58 (≠ L46) binding in other chain
K95 (= K83) binding in other chain
SGGDQ 103:107 (≠ AGGDQ 90:94) binding in other chain
R133 (= R119) mutation to A: Loss of DHNA-CoA synthase activity.
WAAGG 157:161 (≠ WAVGG 143:147) binding in other chain
T184 (= T170) binding in other chain
D185 (= D171) mutation to E: Nearly abolishes DHNA-CoA synthase activity.; mutation D->G,N: Loss of DHNA-CoA synthase activity.
S190 (= S176) mutation to A: Reduces affinity for substrate. Nearly abolishes DHNA-CoA synthase activity.
D192 (= D178) mutation to N: Loss of DHNA-CoA synthase activity.
Y287 (= Y273) mutation to F: Loss of DHNA-CoA synthase activity.

4qijA Crystal structure of menb from mycobacteria tuberculosis in complex with 1-hna-coa (see paper)
69% identity, 97% coverage: 9:300/300 of query aligns to 7:301/301 of 4qijA

query
sites
4qijA

F

F

D

D

P

A

S

K

L

A

W

W

D

R

R

L

V

V

S

D

G

G

F

F

D

D

-

D

F

L

E

T

D

D

I

I

T

T

Y

Y

H

H

R

R

A

H

K

V

D

D

Q

D

G

A

T

T

V

V

R

R

I

V

A

A

I

F

D

N

R

R

P

P

D

E

C
x
V

L
x
R

N

N

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x
A

F
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F

R

R

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P

K

H

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T

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V

D

D

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E

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L

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Y

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L

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D

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H

A

A

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M

W

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S

P

D

D

V

V

G

G

C

V

V

V

L

L

T

T

G

G

N

N

G

G

P

P

S

S

A

P

K
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K

-

D

G

G

Q

G

W

W

S

A

F

F

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C

A
x
S

G
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G

D
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D

Q
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Q

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I

I

R
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R

G

G

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R

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G

Y
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Y

K

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Y

Y

-

A

E

S

G

G

E

D

E

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T

A

D

D

K

T

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D

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M

A

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I
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I

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F

F

M

M

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K

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I

A

C

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N

G

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W

A

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G
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G

G

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S

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L

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H

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V

C

C

D

D

L

L

T

T

L

L

A

A

S

S

K

R

E

E

H

Y

A

A

V

R

F

F

K

K

Q

Q

T
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T

D
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D

P

A

D

D

V

V

G

G

S
|
S

F

F

D
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D

S
x
G

G

G

Y

Y

G

G

S

S

A

A

Y

Y

L

L

A

A

K

R

M

Q

I

V

G

G

Q

Q

K

K

R

F

A

A

R

R

E

E

I

I

F

F

L

L

G

G

F

R

N

T

Y

Y

S

T

A

A

D

E

E

Q

A

M

F

H

D

Q

M

M

G

G

M

A

V

V

N

N

R

A

A

V

I

A

P

E

H

H

A

A

E

E

L

L

E

E

T

T

E

V

A

G

L

L

R

Q

W

W

A

A

K

A

E

E

I

I

N

N

S

A

K

K

S

S

P

P

T

Q

A

A

M

Q

R

R

M

M

L

L

K

K

Y

F

G

A

F

F

N

N

L

L

P

L

D

D

G

G

L

L

V

V

G

G

Q

Q

L

L

F

F

A
|
A

G

G

E

E

A

A

T

T

R

R

L

L

A

A

Y
|
Y

G

M

T

T

D

D

E

E

A

A

V

V

E

E

G

G

R

R

D

D

A

A

F
|
F

L

L

E

Q

K
|
K

R

R

D

P

Q

P

D

D

F

W

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S

K

P

F

F

P

P

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Y

Y

F

active site: G92 (= G92), R97 (= R97), Y102 (= Y102), R117 (= R116), H122 (= H121), G148 (= G147), S151 (= S150), D172 (= D171), S177 (= S176), D179 (= D178), G180 (≠ S179), A266 (= A265), Y274 (= Y273)
binding 1-hydroxy-2-naphthoyl-CoA: V44 (≠ C45), R45 (≠ L46), A47 (≠ S48), F48 (= F49), K82 (= K83), S90 (≠ A90), G91 (= G91), G92 (= G92), D93 (= D93), Q94 (= Q94), Y102 (= Y102), L121 (= L120), I123 (= I122), W144 (= W143), G148 (= G147), T171 (= T170), D172 (= D171), S177 (= S176), F286 (= F285), K289 (= K288)

4qiiB Crystal structure of type ii menb from mycobacteria tuberculosis (see paper)
69% identity, 97% coverage: 9:300/300 of query aligns to 7:301/301 of 4qiiB

query
sites
4qiiB

F

F

D

D

P

A

S

K

L

A

W

W

D

R

R

L

V

V

S

D

G

G

F

F

D

D

-

D

F

L

E

T

D

D

I

I

T

T

Y

Y

H

H

R

R

A

H

K

V

D

D

Q

D

G

A

T

T

V

V

R

R

I

V

A

A

I

F

D

N

R

R

P

P

D

E

C
x
V

L
x
R

N

N

S
x
A

F

F

R

R

P

P

K

H

T

T

V

V

D

D

E

E

L

L

Y

Y

I

R

A

V

L

L

D

D

H

H

A

A

R

R

Q

M

W

S

S

P

D

D

V

V

G

G

C

V

V

V

L

L

T

T

G

G

N

N

G

G

P

P

S

S

A

P

K
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K

-

D

G

G

Q

G

W

W

S

A

F

F

S

C

A
x
S

G

G

G
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G

D
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D

Q
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Q

R

R

I

I

R
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R

G

G

K

R

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G

G

Y
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Y

K

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Y

Y

-

A

E

S

G

G

E

D

E

T

T

A

D

D

K

T

P

V

D

D

L

V

A

A

R
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R

M

A

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G

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H
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H

I

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L

L

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E

V

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Q

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R

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I

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R

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F

M

M

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P

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K

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I

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N

G

G

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W

A

A

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A

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G

G

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H

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S
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S

L

L

H

H

V

V

C

C

D

D

L

L

T

T

L

L

A

A

S

S

K

R

E

E

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Y

A

A

V

R

F

F

K

K

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Q

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T

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D

P

A

D

D

V
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V

G

G

S
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S

F

F

D
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D

S
x
G

G

G

Y

Y

G

G

S

S

A

A

Y

Y

L

L

A

A

K

R

M

Q

I

V

G

G

Q

Q

K

K

R

F

A

A

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R

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E

I

I

F

F

L

L

G

G

F

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T

Y

Y

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A

A

D

E

E

Q

A

M

F

H

D

Q

M

M

G

G

M

A

V

V

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N

R

A

A

V

I

A

P

E

H

H

A

A

E

E

L

L

E

E

T

T

E

V

A

G

L

L

R

Q

W

W

A

A

K

A

E

E

I

I

N

N

S

A

K

K

S

S

P

P

T

Q

A

A

M

Q

R

R

M

M

L

L

K

K

Y

F

G

A

F

F

N

N

L

L

P

L

D

D

G

G

L

L

V

V

G

G

Q

Q

L

L

F

F

A
|
A

G

G

E

E

A

A

T

T

R

R

L

L

A

A

Y
|
Y

G

M

T

T

D

D

E

E

A

A

V

V

E

E

G

G

R

R

D

D

A

A

F
|
F

L

L

E

Q

K
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K

R

R

D

P

Q

P

D

D

F

W

S

S

K

P

F

F

P

P

W

R

H

Y

Y

F

active site: G92 (= G92), R97 (= R97), Y102 (= Y102), R117 (= R116), H122 (= H121), G148 (= G147), S151 (= S150), D172 (= D171), S177 (= S176), D179 (= D178), G180 (≠ S179), A266 (= A265), Y274 (= Y273)
binding Salicylyl CoA: V44 (≠ C45), R45 (≠ L46), A47 (≠ S48), K82 (= K83), S90 (≠ A90), G92 (= G92), D93 (= D93), Q94 (= Q94), Y102 (= Y102), W144 (= W143), G147 (= G146), G148 (= G147), T171 (= T170), D172 (= D171), V175 (= V174), S177 (= S176), Y274 (= Y273), F286 (= F285), K289 (= K288)

1q51B Crystal structure of mycobacterium tuberculosis menb in complex with acetoacetyl-coenzyme a, a key enzyme in vitamin k2 biosynthesis (see paper)
67% identity, 97% coverage: 9:300/300 of query aligns to 3:280/280 of 1q51B

query
sites
1q51B

F

F

D

D

P

A

S

K

L

A

W

W

D

R

R

L

V

V

S

D

G

G

F

F

D

D

-

D

F

L

E

T

D

D

I

I

T

T

Y

Y

H

H

R

R

A

H

K

V

D

D

Q

D

G

A

T

T

V

V

R

R

I

V

A

A

I

F

D

N

R

R

P

P

D

E

C
x
V

L
x
R

N

N

S
x
A

F

F

R

R

P

P

K

H

T

T

V

V

D

D

E

E

L

L

Y

Y

I

R

A

V

L

L

D

D

H

H

A

A

R

R

Q

M

W

S

S

P

D

D

V

V

G

G

C

V

V

V

L

L

T

T

G

G

N

N

G

G

P

P

S

S

A

P

K

K

-

D

G

G

Q

G

W

W

S

A

F

F

S

C

A
x
S

G

G

G
|
G

D
|
D

Q
|
Q

R

T

I

V

R

-

G

-

K

-

D

-

G

-

Y

-

K

-

Y

-

E

-

G

-

E

-

T

-

D

-

K

-

P

-

D

D

L

V

A

A

R

R

M

A

G

G

R

R

L

L

H
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H

I

I

L

L

E

E

V

V

Q

Q

R

R

L

L

I

I

R

R

F

F

M

M

P

P

K

K

V

V

I

I

A

C

V

L

V

V

P

N

G

G

W
|
W

A

A

V

A

G
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G

G

G

H

H

S
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S

L

L

H

H

V

V

C

C

D

D

L

L

T

T

L

L

A

A

S

S

K

R

E

E

H

Y

A

A

V

R

F

F

K

K

Q

Q

T
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T

D
|
D

P

A

D

D

V

V

G

G

S
|
S

F

F

D
|
D

S
x
G

G

G

Y

Y

G

G

S

S

A

A

Y

Y

L

L

A

A

K

R

M

Q

I

V

G

G

Q

Q

K

K

R

F

A

A

R

R

E

E

I

I

F

F

L

L

G

G

F

R

N

T

Y

Y

S

T

A

A

D

E

E

Q

A

M

F

H

D

Q

M

M

G

G

M

A

V

V

N

N

R

A

A

V

I

A

P

E

H

H

A

A

E

E

L

L

E

E

T

T

E

V

A

G

L

L

R

Q

W

W

A

A

K

A

E

E

I

I

N

N

S

A

K

K

S

S

P

P

T

Q

A

A

M

Q

R

R

M

M

L

L

K

K

Y

F

G

A

F

F

N

N

L

L

P

L

D

D

G

G

L

L

V

V

G

G

Q

Q

L

L

F

F

A
|
A

G

G

E

E

A

A

T

T

R

R

L

L

A

A

Y
|
Y

G

M

T

T

D

D

E

E

A

A

V

V

E

E

G

G

R

R

D

D

A

A

F

F

L

L

E

Q

K

K

R

R

D

P

Q

P

D

D

F

W

S

S

K

P

F

F

P

P

W

R

H

Y

Y

F

active site: G88 (= G92), H101 (= H121), G127 (= G147), S130 (= S150), D151 (= D171), S156 (= S176), D158 (= D178), G159 (≠ S179), A245 (= A265), Y253 (= Y273)
binding acetoacetyl-coenzyme a: V40 (≠ C45), R41 (≠ L46), A43 (≠ S48), S86 (≠ A90), G88 (= G92), D89 (= D93), Q90 (= Q94), W123 (= W143), G126 (= G146), G127 (= G147), T150 (= T170)

1rjnB The crystal structure of menb (rv0548c) from mycobacterium tuberculosis in complex with the coa portion of naphthoyl coa (see paper)
65% identity, 97% coverage: 9:300/300 of query aligns to 7:275/275 of 1rjnB

query
sites
1rjnB

F

F

D

D

P

A

S

K

L

A

W

W

D

R

R

L

V

V

S

D

G

G

F

F

D

D

-

D

F

L

E

T

D

D

I

I

T

T

Y

Y

H

H

R

R

A

H

K

V

D

D

Q

D

G

A

T

T

V

V

R

R

I

V

A

A

I

F

D

N

R

R

P

P

D

E

C
x
V

L
x
R

N

N

S

A

F

F

R

R

P

P

K

H

T

T

V

V

D

D

E

E

L

L

Y

Y

I

R

A

V

L

L

D

D

H

H

A

A

R

R

Q

M

W

S

S

P

D

D

V

V

G

G

C

V

V

V

L

L

T

T

G

G

N

N

G

G

P

P

S

S

A

P

K
|
K

-

D

G

G

Q

G

W

W

S

A

F

F

S

C

A
x
S

G

G

G
|
G

D
|
D

Q
|
Q

R

R

I

-

R

-

G

-

K

-

D

-

G

-

Y

-

K

-

Y

-

E

-

G

-

E

-

T

-

D

-

K

-

P

-

D

-

L

-

A

-

R

-

M

-

G

-

R

-

L

-

H
|
H

I

I

L

L

E

E

V

V

Q

Q

R

R

L

L

I

I

R

R

F

F

M

M

P

P

K

K

V

V

I

I

A

C

V

L

V

V

P

N

G

G

W
|
W

A

A

V

A

G

G

G
|
G

G

G

H

H

S
|
S

L

L

H

H

V

V

C

C

D

D

L

L

T

T

L

L

A

A

S

S

K

R

E

E

H

Y

A

A

V

R

F

F

K

K

Q

Q

T

T

D
|
D

P

A

D

D

V

V

G

G

S
|
S

F

F

D
|
D

S
x
G

G

G

Y

Y

G

G

S

S

A

A

Y

Y

L

L

A

A

K
x
R

M
x
Q

I
x
V

G

G

Q

Q

K

K

R

F

A

A

R

R

E

E

I

I

F

F

L

L

G

G

F

R

N

T

Y

Y

S

T

A

A

D

E

E

Q

A

M

F

H

D

Q

M
|
M

G

G

M

A

V

V

N

N

R

A

A

V

I

A

P

E

H

H

A

A

E

E

L

L

E

E

T

T

E

V

A

G

L

L

R

Q

W

W

A

A

K

A

E

E

I

I

N

N

S

A

K

K

S

S

P

P

T

Q

A

A

M

Q

R

R

M

M

L

L

K

K

Y

F

G

A

F

F

N

N

L

L

P

L

D

D

G

G

L

L

V

V

G

G

Q

Q

L

L

F

F

A
|
A

G

G

E

E

A

A

T

T

R

R

L

L

A

A

Y

Y

G

M

T

T

D

D

E

E

A

A

V

V

E

E

G

G

R

R

D

D

A

A

F

F

L

L

E

Q

K

K

R

R

D

P

Q

P

D

D

F

W

S

S

K

P

F

F

P

P

W

R

H

Y

Y

F

active site: G92 (= G92), H96 (= H121), G122 (= G147), S125 (= S150), D146 (= D171), S151 (= S176), D153 (= D178), G154 (≠ S179), A240 (= A265)
binding coenzyme a: V44 (≠ C45), R45 (≠ L46), K82 (= K83), S90 (≠ A90), G92 (= G92), D93 (= D93), Q94 (= Q94), W118 (= W143)
binding 3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid: R163 (≠ K188), Q164 (≠ M189), V165 (≠ I190), M188 (= M213)

1q51A Crystal structure of mycobacterium tuberculosis menb in complex with acetoacetyl-coenzyme a, a key enzyme in vitamin k2 biosynthesis (see paper)
65% identity, 97% coverage: 9:300/300 of query aligns to 3:271/271 of 1q51A

query
sites
1q51A

F

F

D

D

P

A

S

K

L

A

W

W

D

R

R

L

V

V

S

D

G

G

F

F

D

D

-

D

F

L

E

T

D

D

I

I

T

T

Y

Y

H

H

R

R

A

H

K

V

D

D

Q

D

G

A

T

T

V

V

R

R

I

V

A

A

I

F

D

N

R

R

P

P

D

E

C
x
V

L
x
R

N

N

S

A

F

F

R

R

P

P

K

H

T

T

V

V

D

D

E

E

L

L

Y

Y

I

R

A

V

L

L

D

D

H

H

A

A

R

R

Q

M

W

S

S

P

D

D

V

V

G

G

C

V

V

V

L

L

T

T

G

G

N

N

G

G

P

P

S

S

A

P

K
|
K

-

D

G

G

Q

G

W

W

S

A

F

F

S

C

A
x
S

G

G

G
|
G

D
|
D

Q
|
Q

R

-

I

-

R

-

G

-

K

-

D

-

G

-

Y

-

K

-

Y

-

E

-

G

-

E

-

T

-

D

-

K

-

P

-

D

-

L

-

A

-

R

-

M

-

G

-

R

-

L

L

H
|
H

I

I

L

L

E

E

V

V

Q

Q

R

R

L

L

I

I

R

R

F

F

M

M

P

P

K

K

V

V

I

I

A

C

V

L

V

V

P

N

G

G

W
|
W

A

A

V

A

G
|
G

G

G

H

H

S
|
S

L

L

H

H

V

V

C

C

D

D

L

L

T

T

L

L

A

A

S

S

K

R

E

E

H

Y

A

A

V

R

F

F

K

K

Q

Q

T
|
T

D
|
D

P

A

D

D

V

V

G

G

S
|
S

F

F

D
|
D

S
x
G

G

G

Y

Y

G

G

S

S

A

A

Y

Y

L

L

A

A

K

R

M

Q

I

V

G

G

Q

Q

K

K

R

F

A

A

R

R

E

E

I

I

F

F

L

L

G

G

F

R

N

T

Y

Y

S

T

A

A

D

E

E

Q

A

M

F

H

D

Q

M

M

G

G

M

A

V

V

N

N

R

A

A

V

I

A

P

E

H

H

A

A

E

E

L

L

E

E

T

T

E

V

A

G

L

L

R

Q

W

W

A

A

K

A

E

E

I

I

N

N

S

A

K

K

S

S

P

P

T

Q

A

A

M

Q

R

R

M

M

L

L

K

K

Y

F

G

A

F

F

N

N

L

L

P

L

D

D

G

G

L

L

V

V

G

G

Q

Q

L

L

F

F

A
|
A

G

G

E

E

A

A

T

T

R

R

L

L

A

A

Y
|
Y

G

M

T

T

D

D

E

E

A

A

V

V

E

E

G

G

R

R

D

D

A

A

F

F

L

L

E

Q

K

K

R

R

D

P

Q

P

D

D

F

W

S

S

K

P

F

F

P

P

W

R

H

Y

Y

F

active site: G88 (= G92), H92 (= H121), G118 (= G147), S121 (= S150), D142 (= D171), S147 (= S176), D149 (= D178), G150 (≠ S179), A236 (= A265), Y244 (= Y273)
binding acetoacetyl-coenzyme a: V40 (≠ C45), R41 (≠ L46), K78 (= K83), S86 (≠ A90), G88 (= G92), D89 (= D93), Q90 (= Q94), W114 (= W143), G117 (= G146), G118 (= G147), T141 (= T170)

3t8aB Crystal structure of mycobacterium tuberculosis menb in complex with substrate analogue, osb-ncoa (see paper)
65% identity, 97% coverage: 9:300/300 of query aligns to 6:274/274 of 3t8aB

query
sites
3t8aB

F

F

D

D

P

A

S

K

L

A

W

W

D

R

R

L

V

V

S

D

G

G

F

F

D

D

-

D

F

L

E

T

D

D

I

I

T

T

Y

Y

H

H

R

R

A

H

K

V

D

D

Q

D

G

A

T

T

V

V

R

R

I

V

A

A

I

F

D

N

R

R

P

P

D

E

C
x
V

L
x
R

N

N

S

A

F

F

R

R

P

P

K

H

T

T

V

V

D

D

E

E

L

L

Y

Y

I

R

A

V

L

L

D

D

H

H

A

A

R

R

Q

M

W

S

S

P

D

D

V

V

G

G

C

V

V

V

L

L

T

T

G

G

N

N

G

G

P

P

S

S

A

P

K
|
K

-

D

G

G

Q

G

W

W

S

A

F

F

S

C

A
x
S

G

G

G
|
G

D
|
D

Q
|
Q

R

R

I

-

R

-

G

-

K

-

D

-

G

-

Y

-

K

-

Y

-

E

-

G

-

E

-

T

-

D

-

K

-

P

-

D

-

L

-

A

-

R

-

M

-

G

-

R

R

L

L

H
|
H

I

I

L

L

E

E

V

V

Q

Q

R

R

L

L

I

I

R

R

F

F

M

M

P

P

K

K

V

V

I

I

A

C

V

L

V

V

P

N

G

G

W
|
W

A

A

V

A

G

G

G
|
G

G

G

H

H

S
|
S

L

L

H

H

V

V

C

C

D

D

L

L

T

T

L

L

A

A

S

S

K

R

E

E

H

Y

A

A

V

R

F

F

K

K

Q

Q

T

T

D
|
D

P

A

D

D

V

V

G

G

S
|
S

F

F

D
|
D

S
x
G

G

G

Y

Y

G

G

S

S

A

A

Y

Y

L

L

A

A

K

R

M

Q

I

V

G

G

Q

Q

K

K

R

F

A

A

R

R

E

E

I

I

F

F

L

L

G

G

F

R

N

T

Y

Y

S

T

A

A

D

E

E

Q

A

M

F

H

D

Q

M

M

G

G

M

A

V

V

N

N

R

A

A

V

I

A

P

E

H

H

A

A

E

E

L

L

E

E

T

T

E

V

A

G

L

L

R

Q

W

W

A

A

K

A

E

E

I

I

N

N

S

A

K

K

S

S

P

P

T

Q

A

A

M

Q

R

R

M

M

L

L

K

K

Y

F

G

A

F

F

N

N

L

L

P

L

D

D

G

G

L

L

V

V

G

G

Q

Q

L

L

F

F

A
|
A

G

G

E

E

A

A

T

T

R

R

L

L

A

A

Y
|
Y

G

M

T

T

D

D

E

E

A

A

V

V

E

E

G

G

R

R

D

D

A

A

F

F

L

L

E

-

K

-

R

R

D

P

Q

P

D

D

F

W

S

S

K

P

F

F

P

P

W

R

H

Y

Y

F

active site: G91 (= G92), H97 (= H121), G123 (= G147), S126 (= S150), D147 (= D171), S152 (= S176), D154 (= D178), G155 (≠ S179), A241 (= A265), Y249 (= Y273)
binding o-succinylbenzoyl-N-coenzyme A: V43 (≠ C45), R44 (≠ L46), K81 (= K83), S89 (≠ A90), G91 (= G92), D92 (= D93), Q93 (= Q94), W119 (= W143)

4i52A Scmenb im complex with 1-hydroxy-2-naphthoyl-coa (see paper)
53% identity, 92% coverage: 22:298/300 of query aligns to 9:273/275 of 4i52A

query
sites
4i52A

F

Y

E

D

D

D

I

I

T

L

Y

Y

H

Y

R

K

A

A

K

G

D

-

Q

-

G

G

T

I

V

A

R

K

I

I

A

V

I

I

D

N

R

R

P

P

D
x
H

C
x
K

L
x
R

N

N

S
x
A

F

F

R

R

P

P

K

Q

T

T

V

V

D

F

E

E

L

L

Y

Y

I

D

A

A

L

F

D

C

H

N

A

A

R

R

Q

E

W

D

S

N

D

R

V

I

G

G

C

V

V

V

L

L

T

T

G

G

N

A

G

G

P

P

S

H

A

S

K

D

G

G

Q

K

W

Y

S

A

F

F

S

C

A
x
S

G
|
G

D
|
D

Q
|
Q

R

S

I

V

R
|
R

G

G

K

E

D

G

G

G

Y
|
Y

K

I

Y

-

E

-

G

-

E

D

T

Q

D

G

K

T

P

P

D

-

L

-

A

-

R

-

M

-

G

-

R
|
R

L
|
L

H

N

I
x
V

L
|
L

E

D

V

L

Q

Q

R

R

L

L

I

I

R

R

F

S

M

M

P

P

K

K

V

V

I

I

A

A

V

L

V

V

P

A

G

G

W
x
Y

A

A

V
x
I

G

G

G
|
G

G

G

H

H

S
x
V

L

L

H

H

V

L

V

V

C

C

D

D

L

L

T

T

L

I

A

A

S

A

K

-

E

D

H

N

A

A

V

I

F

F

K

G

Q

Q

T
|
T

D
x
G

P

P

D

K

V
|
V

G

G

S
|
S

F
|
F

D
|
D

S
x
G

G

G

Y

F

G

G

S

S

A

S

Y

Y

L

L

A

A

K

R

M

I

I

V

G

G

Q

Q

K

K

R

K

A

A

R

R

E

E

I

I

F

W

F

Y

L

L

G

C

F

R

N

Q

Y

Y

S

S

A

A

D

Q

E

E

A

A

F

E

D

R

M

M

G

G

M

M

V

V

N

N

R

T

A

V

I

V

P

P

H

V

A

D

E

R

L

L

E

E

T

E

E

E

A

G

L

I

R

Q

W

W

A

A

K

K

E

E

I

I

N

L

S

S

K

K

S

S

P

P

T

L

A

A

M

I

R

R

M

C

L

L

K

K

Y

A

G

A

F

F

N

N

L

A

P

D

D

C

D

D

G

G

L

Q

V

A

G

G

Q

L

Q

Q

L

E

F

L

A
|
A

G

G

E

N

A

A

T

T

R

L

L

L

A

Y

Y
|
Y

G

M

T

T

D

E

E

E

A

G

V

S

E

E

G

G

R

K

D

Q

A

A

F

F

L

L

E

E

K

K

R

R

D

P

Q

P

D

D

F

F

S

S

K

Q

F

Y

P

P

W

W

active site: G77 (= G92), R82 (= R97), Y87 (= Y102), R95 (= R119), L99 (= L123), G123 (= G147), V126 (≠ S150), G146 (≠ D171), S151 (= S176), D153 (= D178), G154 (≠ S179), A240 (= A265), Y248 (= Y273)
binding 1-hydroxy-2-naphthoyl-CoA: H29 (≠ D44), K30 (≠ C45), R31 (≠ L46), A33 (≠ S48), S75 (≠ A90), G76 (= G91), G77 (= G92), D78 (= D93), Q79 (= Q94), L96 (= L120), V98 (≠ I122), Y119 (≠ W143), I121 (≠ V145), G123 (= G147), T145 (= T170), V149 (= V174), S151 (= S176), F152 (= F177)

4i4zA Synechocystis sp. Pcc 6803 1,4-dihydroxy-2-naphthoyl-coenzyme a synthase (menb) in complex with salicylyl-coa (see paper)
53% identity, 92% coverage: 22:298/300 of query aligns to 9:273/275 of 4i4zA

query
sites
4i4zA

F

Y

E

D

D

D

I

I

T

L

Y

Y

H

Y

R

K

A

A

K

G

D

-

Q

-

G

G

T

I

V

A

R

K

I

I

A

V

I

I

D

N

R

R

P

P

D
x
H

C
x
K

L
x
R

N

N

S

A

F

F

R

R

P

P

K

Q

T

T

V

V

D

F

E

E

L

L

Y

Y

I

D

A

A

L

F

D

C

H

N

A

A

R

R

Q

E

W

D

S

N

D

R

V

I

G

G

C

V

V

V

L

L

T

T

G

G

N

A

G

G

P

P

S

H

A

S

K

D

G

G

Q

K

W

Y

S

A

F

F

S

C

A
x
S

G
|
G

D
|
D

Q
|
Q

R

S

I

V

R
|
R

G

G

K

E

D

G

G

G

Y
|
Y

K

I

Y

-

E

-

G

-

E

D

T

Q

D

G

K

T

P

P

D

-

L

-

A

-

R

-

M

-

G

-

R
|
R

L

L

H

N

I
x
V

L
|
L

E

D

V

L

Q

Q

R

R

L

L

I

I

R

R

F

S

M

M

P

P

K

K

V

V

I

I

A

A

V

L

V

V

P

A

G

G

W

Y

A

A

V

I

G
|
G

G

G

H

H

S
x
V

L

L

H

H

V

L

V

V

C

C

D

D

L

L

T

T

L

I

A

A

S

A

K

-

E

D

H

N

A

A

V

I

F

F

K

G

Q
|
Q

T
|
T

D
x
G

P

P

D

K

V
|
V

G

G

S
|
S

F

F

D
|
D

S
x
G

G

G

Y

F

G

G

S

S

A

S

Y

Y

L

L

A

A

K

R

M

I

I

V

G

G

Q

Q

K

K

R

K

A

A

R

R

E

E

I

I

F
x
W

F

Y

L

L

G

C

F

R

N

Q

Y

Y

S

S

A

A

D

Q

E

E

A

A

F

E

D

R

M

M

G

G

M

M

V

V

N

N

R

T

A

V

I

V

P

P

H

V

A

D

E

R

L

L

E

E

T

E

E

E

A

G

L

I

R

Q

W

W

A

A

K

K

E

E

I

I

N

L

S

S

K

K

S

S

P

P

T

L

A

A

M

I

R

R

M

C

L

L

K

K

Y

A

G

A

F

F

N

N

L

A

P

D

D

C

D

D

G

G

L

Q

V

A

G

G

Q

L

Q

Q

L

E

F

L

A
|
A

G

G

E

N

A

A

T

T

R

L

L

L

A

Y

Y
|
Y

G

M

T

T

D

E

E

E

A

G

V

S

E

E

G

G

R

K

D

Q

A

A

F
|
F

L

L

E

E

K
|
K

R

R

D

P

Q

P

D

D

F

F

S

S

K

Q

F

Y

P

P

W

W

active site: G77 (= G92), R82 (= R97), Y87 (= Y102), R95 (= R119), L99 (= L123), G123 (= G147), V126 (≠ S150), G146 (≠ D171), S151 (= S176), D153 (= D178), G154 (≠ S179), A240 (= A265), Y248 (= Y273)
binding Salicylyl CoA: H29 (≠ D44), K30 (≠ C45), R31 (≠ L46), S75 (≠ A90), G76 (= G91), G77 (= G92), D78 (= D93), Q79 (= Q94), Y87 (= Y102), V98 (≠ I122), G123 (= G147), T145 (= T170), V149 (= V174), S151 (= S176), F260 (= F285), K263 (= K288)
binding bicarbonate ion: G122 (= G146), Q144 (= Q169), T145 (= T170), G146 (≠ D171), W174 (≠ F199)

4emlA Synechocystis sp. Pcc 6803 1,4-dihydroxy-2-naphthoyl-coenzyme a synthase (menb) in complex with bicarbonate (see paper)
52% identity, 92% coverage: 22:298/300 of query aligns to 9:259/261 of 4emlA

query
sites
4emlA

F

Y

E

D

D

D

I

I

T

L

Y

Y

H

Y

R

K

A

A

K

G

D

-

Q

-

G

G

T

I

V

A

R

K

I

I

A

V

I

I

D

N

R

R

P

P

D

H

C

K

L

R

N

N

S

A

F

F

R

R

P

P

K

Q

T

T

V

V

D

F

E

E

L

L

Y

Y

I

D

A

A

L

F

D

C

H

N

A

A

R

R

Q

E

W

D

S

N

D

R

V

I

G

G

C

V

V

V

L

L

T

T

G

G

N

A

G

G

P

P

S

H

A

S

K

D

G

G

Q

K

W

Y

S

A

F

F

S

C

A

S

G

G

G
|
G

D

D

Q

Q

R

-

I

-

R

-

G

-

K

-

D

-

G

-

Y

-

K

-

Y

-

E

-

G

-

E

-

T

-

D

-

K

-

P

-

D

-

L

-

A

-

R

-

M

-

G

S

R
|
R

L

L

H

N

I

V

L
|
L

E

D

V

L

Q

Q

R

R

L

L

I

I

R

R

F

S

M

M

P

P

K

K

V

V

I

I

A

A

V

L

V

V

P

A

G

G

W

Y

A

A

V

I

G
|
G

G

G

H

H

S
x
V

L

L

H

H

V

L

V

V

C

C

D

D

L

L

T

T

L

I

A

A

S

A

K

-

E

D

H

N

A

A

V

I

F

F

K

G

Q
|
Q

T

T

D
x
G

P

P

D

K

V

V

G

G

S
|
S

F

F

D
|
D

S
x
G

G

G

Y

F

G

G

S

S

A

S

Y

Y

L

L

A

A

K

R

M

I

I

V

G

G

Q

Q

K

K

R

K

A

A

R

R

E

E

I

I

F
x
W

F

Y

L

L

G

C

F

R

N

Q

Y

Y

S

S

A

A

D

Q

E

E

A

A

F

E

D

R

M

M

G

G

M

M

V

V

N

N

R

T

A

V

I

V

P

P

H

V

A
x
D

E
x
R

L

L

E
|
E

T
x
E

E

E

A

G

L

I

R

Q

W

W

A

A

K

K

E

E

I

I

N

L

S

S

K

K

S

S

P

P

T

L

A

A

M

I

R

R

M

C

L

L

K

K

Y

A

G

A

F

F

N

N

L

A

P

D

D

C

D

D

G

G

L

Q

V

A

G

G

Q

L

Q

Q

L

E

F

L

A
|
A

G

G

E

N

A

A

T

T

R

L

L

L

A

Y

Y
|
Y

G

M

T

T

D

E

E

E

A

G

V

S

E

E

G

G

R

K

D

Q

A

A

F

F

L

L

E

E

K

K

R

R

D

P

Q

P

D

D

F

F

S

S

K

Q

F

Y

P

P

W

W

active site: G77 (= G92), R81 (= R119), L85 (= L123), G109 (= G147), V112 (≠ S150), G132 (≠ D171), S137 (= S176), D139 (= D178), G140 (≠ S179), A226 (= A265), Y234 (= Y273)
binding bicarbonate ion: G108 (= G146), Q130 (= Q169), G132 (≠ D171), W160 (≠ F199)
binding chloride ion: D184 (≠ A223), R185 (≠ E224), E187 (= E226), E188 (≠ T227)

Q8GYN9 1,4-dihydroxy-2-naphthoyl-CoA synthase, peroxisomal; DHNS; Enoyl-CoA hydratase/isomerase D; ECHID; Naphthoate synthase; EC 4.1.3.36 from Arabidopsis thaliana (Mouse-ear cress) (see paper)
49% identity, 92% coverage: 21:296/300 of query aligns to 73:333/337 of Q8GYN9

query
sites
Q8GYN9

D

E

F

F

E

V

D

D

I

I

T

I

Y

Y

H

E

R

K

A

A

K

L

D

D

Q

E

G

G

T

I

V

A

R

K

I

I

A

T

I

I

D

N

R

R

P

P

D

E

C

R

L

R

N

N

S

A

F

F

R

R

P

P

K

Q

T

T

V

V

D

K

E

E

L

L

Y

M

I

R

A

A

L

F

D

N

H

D

A

A

R

R

Q

D

W

D

S

S

D

S

V

V

G

G

C

V

V

I

L

I

L

L

T

T

G

G

N

-

G

-

P

-

S

-

A

-

K

K

G

G

Q

T

W

K

S

A

F

F

S

C

A

S

G

G

D

D

Q

Q

R

A

I

L

R

R

G

T

K

Q

D

D

G

G

Y

Y

K

A

Y

-

E

-

G

-

E

-

T

-

D

-

K

-

P

-

D

D

L

P

A

N

R

D

M

V

G

G

R

R

L

L

H

N

I

V

L

L

E

D

V

L

Q

Q

R

V

L

Q

I

I

R

R

F

R

M

L

P

P

K

K

V

P

V

V

I

I

A

A

V

M

V

V

P

A

G

G

W

Y

A

A

V

V

G

G

H

H

S

I

L

L

H

H

V

M

V

V

C

C

D

D

L

L

T

T

L

I

A

A

S

A

K

-

E

D

H

N

A

A

V

I

F

F

K

G

Q

Q

T

T

D

G

P

P

D

K

V

V

G

G

S

S

F

F

D

D

S

A

G

G

Y

Y

G

G

S

S

A

S

Y

I

L

M

A

S

K

R

M

L

I

V

G

G

Q

P

K

K

R

K

A

A

R

R

E

E

I

M

F

W

F

F

L

M

G

T

F

R

N

F

Y

Y

S

T

A

A

D

S

E

E

A

A

F

E

D

K

M

M

G

G

M

L

V

I

N

N

R

T

A

V

I

V

P

P

H

L

A

E

E

D

L

L

E

E

T

K

E

E

A

T

L

V

R

K

W

W

A

C

K

R

E

E

I

I

N

L

S

R

K

N

S

S

P

P

T

T

A

A

M

I

R

R

M

V

L

L

K

K

Y

A

G

A

F

L

N

N

L

A

P

V

D

D

G

G

L

H

V

A

G

G

Q

L

Q

Q

L

G

F

L

A

G

G

G

E

D

A

A

T

T

R

L

L

L

A

F

Y

Y

G

G

T

T

D

E

E

E

A

A

V

T

E

E

G

G

R

R

D

T

A

A

F

Y

L

M

E

H

K

R

R

R

D

P

Q

P

D

D

F

F

S

S

K

K

F

F

Sites not aligning to the query:

20 H→V: Loss of peroxisomal targeting.

Q5HH38 1,4-dihydroxy-2-naphthoyl-CoA synthase; DHNA-CoA synthase; EC 4.1.3.36 from Staphylococcus aureus (strain COL) (see paper)
51% identity, 88% coverage: 33:297/300 of query aligns to 21:270/273 of Q5HH38

query
sites
Q5HH38

Q

E

G

G

T

I

V

A

R

K

I

V

A

T

I

I

D

N

R

R

P

P

D

E

C

V

L
x
R

N

N

S

A

F

F

R

T

P

P

K

K

T

T

V

V

D

A

E

E

L

M

Y

I

I

D

A

A

L

F

D

S

H

R

A

A

R

R

Q

D

W

D

S

Q

D

N

V

V

G

S

C

V

V

I

L

V

L

L

T

T

G

G

N

-

G

-

P

-

S

-

A

-

K

E

G

G

Q

D

W

L

S

A

F

F

S

C

A
x
S

G
|
G

D
|
D

Q
|
Q

R

K

I

K

R

R

G

G

K

H

D

G

G

G

Y

Y

K

V

Y

G

E

E

G

D

E

Q

E

-

T

-

D

-

K

-

P

-

D

-

L

-

A

-

R

-

M

I

G

P

R

R

L

L

H

N

I

V

L

L

E

D

V

L

Q

Q

R

R

L

L

I

I

R

R

F

I

M

I

P

P

K

K

V

P

V

V

I

I

A

A

V

M

V

V

P

K

G

G

W

Y

A

A

V

V

G

G

H

N

S

V

L

L

H

N

V

V

C

C

D

D

L

L

T

T

L

I

A

A

S

A

K

-

E

D

H

N

A

A

V

I

F

F

K

G

Q

Q

T

T

D

G

P

P

D

K

V

V

G

G

S
|
S

F

F

D

D

S

A

G

G

Y

Y

G

G

S

S

A

G

Y

Y

L

L

A

A

K

R

M

I

I

V

G

G

Q

H

K

K

R

K

A

A

R

R

E

E

I

I

F

W

F

Y

L

L

G

C

F

R

N

Q

Y

Y

S

N

A

A

D

Q

E

E

A

A

F

L

D

D

M

M

G

G

M

L

V

V

N

N

R

T

A

V

I

V

P

P

H

L

A

E

E

K

L

V

E

E

T

D

E

E

A

T

L

V

R

Q

W

W

A

C

K

K

E

E

I

I

N

M

S

K

K

H

S

S

P

P

T

T

A

A

M

L

R

R

M

F

L

L

K

K

Y

A

G

A

F

M

N

N

L

A

P

D

D

T

D

D

G

G

L

L

V

A

G

G

Q

L

Q

Q

L

Q

F

M

A

A

G

G

E

D

A

A

T

T

R

L

L

L

A

Y

Y

Y

G

T

T

T

D

D

E

E

A

A

V

K

E

E

G

G

R

R

D

D

A

A

F

F

L

K

E

E

K

K

R

R

D

D

Q

P

D

D

F

F

S

D

K

Q

F

F

P

P

R34 (≠ L46) binding in other chain
SGGDQ 73:77 (≠ AGGDQ 90:94) binding in other chain
S149 (= S176) binding in other chain

2uzfA Crystal structure of staphylococcus aureus 1,4-dihydroxy-2-naphthoyl coa synthase (menb) in complex with acetoacetyl coa (see paper)
49% identity, 88% coverage: 33:297/300 of query aligns to 16:257/260 of 2uzfA

query
sites
2uzfA

Q

E

G

G

T

I

V

A

R

K

I

V

A

T

I

I

D

N

R

R

P

P

D

E

C
x
V

L
x
R

N

N

S

A

F

F

R

T

P

P

K

K

T

T

V

V

D

A

E

E

L

M

Y

I

I

D

A

A

L

F

D

S

H

R

A

A

R

R

Q

D

W

D

S

Q

D

N

V

V

G

S

C

V

V

I

L

V

L

L

T

T

G

G

N

-

G

-

P

-

S

-

A

-

K

E

G

G

Q

D

W

L

S

A

F

F

S

C

A
x
S

G
|
G

D
|
D

Q

Q

R

K

I

-

R

-

G

G

K

E

D

D

G

-

Y

-

K

-

Y

-

E

-

G

-

E

-

T

-

D

-

K

-

P

-

D

-

L

-

A

-

R

Q

M

I

G

P

R
|
R

L

L

H

N

I

V

L
|
L

E

D

V

L

Q

Q

R

R

L

L

I

I

R

R

F

I

M

I

P

P

K

K

V

P

V

V

I

I

A

A

V

M

V

V

P

K

G

G

W
x
Y

A

A

V

V

G

G

G
|
G

G

G

H

N

S
x
V

L

L

H

N

V

V

C

C

D

D

L

L

T

T

L

I

A

A

S

A

K

-

E

D

H

N

A

A

V

I

F

F

K

G

Q

Q

T
|
T

D
x
G

P

P

D

K

V

V

G

G

S
|
S

F

F

D
|
D

S
x
A

G

G

Y

Y

G

G

S

S

A

G

Y

Y

L

L

A

A

K

R

M

I

I

V

G

G

Q

H

K

K

R

K

A

A

R

R

E

E

I

I

F

W

F

Y

L

L

G

C

F

R

N

Q

Y

Y

S

N

A

A

D

Q

E

E

A

A

F

L

D

D

M

M

G

G

M

L

V

V

N

N

R

T

A

V

I

V

P

P

H

L

A

E

E

K

L

V

E

E

T

D

E

E

A

T

L

V

R

Q

W

W

A

C

K

K

E

E

I

I

N

M

S

K

K

H

S

S

P

P

T

T

A

A

M

L

R

R

M

F

L

L

K

K

Y

A

G

A

F

M

N

N

L

A

P

D

D

T

D

D

G

G

L

L

V

A

G

G

Q

L

Q

Q

L

Q

F

M

A
|
A

G

G

E

D

A

A

T

T

R

L

L

L

A

Y

Y
|
Y

G

T

T

T

D

D

E

E

A

A

V

K

E

E

G

G

R

R

D

D

A

A

F

F

L

K

E

E

K

K

R

R

D

D

Q

P

D

D

F

F

S

D

K

Q

F

F

P

P

active site: G70 (= G92), R80 (= R119), L84 (= L123), G108 (= G147), V111 (≠ S150), T130 (= T170), G131 (≠ D171), S136 (= S176), D138 (= D178), A139 (≠ S179), A225 (= A265), Y233 (= Y273)
binding acetoacetyl-coenzyme a: V28 (≠ C45), R29 (≠ L46), S68 (≠ A90), G69 (= G91), G70 (= G92), D71 (= D93), Y104 (≠ W143), G108 (= G147)

3t88A Crystal structure of escherichia coli menb in complex with substrate analogue, osb-ncoa (see paper)
47% identity, 96% coverage: 8:296/300 of query aligns to 5:277/281 of 3t88A

query
sites
3t88A

I

L

F

Y

D

A

P

P

S

V

L

E

W

W

D

H

R

D

V

C

S

S

G

E

F

-

D

G

F

F

E

E

D

D

I

I

T

R

Y

Y

H

E

R

K

A

S

K

T

D

D

Q

-

G

G

T

I

V

A

R

K

I

I

A

T

I

I

D

N

R

R

P

P

D
x
Q

C
x
V

L
x
R

N

N

S
x
A

F

F

R

R

P

P

K

L

T

T

V

V

D

K

E

E

L

M

Y

I

I

Q

A

A

L

L

D

A

H

D

A

A

R

R

Q

Y

W

D

S

D

D

N

V

I

G

G

C

V

V

I

L

I

L

L

T

T

G

G

N

A

G

G

P

D

S

K

A

A

K

-

G

-

Q

-

W

-

S

-

F

F

S

C

A
x
S

G
|
G

D
|
D

Q
|
Q

R
x
K

I

V

R
|
R

G

G

K

D

-

Y

D

G

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active site: G82 (= G92), R87 (= R97), Y93 (= Y102), H101 (≠ R119), L105 (= L123), G129 (= G147), V132 (≠ S150), G152 (≠ D171), S157 (= S176), D159 (= D178), G160 (≠ S179), A246 (= A265), Y254 (= Y273)
binding o-succinylbenzoyl-N-coenzyme A: Q39 (≠ D44), V40 (≠ C45), R41 (≠ L46), A43 (≠ S48), S80 (≠ A90), G81 (= G91), G82 (= G92), D83 (= D93), Q84 (= Q94), K85 (≠ R95), Y93 (= Y102), V104 (≠ I122), L105 (= L123), Y125 (≠ W143), G129 (= G147), T151 (= T170), V155 (= V174), F158 (= F177), D159 (= D178), T250 (= T269), Y254 (= Y273), F266 (= F285), K269 (= K288)

Q7CQ56 1,4-dihydroxy-2-naphthoyl-CoA synthase; DHNA-CoA synthase; EC 4.1.3.36 from Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
47% identity, 96% coverage: 8:296/300 of query aligns to 9:281/285 of Q7CQ56

query
sites
Q7CQ56

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QTG 154:156 (≠ QTD 169:171) binding

4i42A E.Coli. 1,4-dihydroxy-2-naphthoyl coenzyme a synthase (ecmenb) in complex with 1-hydroxy-2-naphthoyl-coa (see paper)
47% identity, 96% coverage: 8:296/300 of query aligns to 9:281/285 of 4i42A

query
sites
4i42A

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active site: G86 (= G92), R91 (= R97), Y97 (= Y102), H105 (≠ R119), L109 (= L123), G133 (= G147), V136 (≠ S150), G156 (≠ D171), S161 (= S176), D163 (= D178), G164 (≠ S179), A250 (= A265), Y258 (= Y273)
binding 1-hydroxy-2-naphthoyl-CoA: V44 (≠ C45), R45 (≠ L46), S84 (≠ A90), G85 (= G91), G86 (= G92), D87 (= D93), Q88 (= Q94), K89 (≠ R95), Y97 (= Y102), V108 (≠ I122), Y129 (≠ W143), G133 (= G147), T155 (= T170), S161 (= S176), T254 (= T269), F270 (= F285), K273 (= K288)

P0ABU0 1,4-dihydroxy-2-naphthoyl-CoA synthase; DHNA-CoA synthase; EC 4.1.3.36 from Escherichia coli (strain K12) (see 4 papers)
47% identity, 96% coverage: 8:296/300 of query aligns to 9:281/285 of P0ABU0

query
sites
P0ABU0

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R45 (≠ L46) binding in other chain
SGGDQK 84:89 (≠ AGGDQR 90:95) binding in other chain
K89 (≠ R95) mutation to A: Strongly decreases affinity for substrate and DHNA-CoA synthase activity.
R91 (= R97) mutation to A: Loss of DHNA-CoA synthase activity.
Y97 (= Y102) binding in other chain; mutation to F: Loss of DHNA-CoA synthase activity.
YSIGG 129:133 (≠ WAVGG 143:147) binding in other chain
Q154 (= Q169) mutation to A: Reduces the specific DHNA-CoA synthase activity by 15-fold, whereas its affinity for hydrogencarbonate is reduced by 36-fold.
QTG 154:156 (≠ QTD 169:171) binding
T155 (= T170) binding in other chain
G156 (≠ D171) mutation to D: Loss of DHNA-CoA synthase activity.
S161 (= S176) binding in other chain
W184 (≠ F199) mutation to F: Reduces the specific DHNA-CoA synthase activity by 530-fold, whereas its affinity for hydrogencarbonate is reduced by 20-fold.
Y258 (= Y273) binding
R267 (= R282) mutation to A: Strongly decreases affinity for substrate and DHNA-CoA synthase activity.
F270 (= F285) mutation to A: Strongly decreases affinity for substrate and DHNA-CoA synthase activity.
K273 (= K288) binding ; mutation to A: Impairs protein folding.

4elwA Structure of e. Coli. 1,4-dihydroxy-2- naphthoyl coenzyme a synthases (menb) in complex with nitrate (see paper)
45% identity, 96% coverage: 8:296/300 of query aligns to 6:263/267 of 4elwA

query
sites
4elwA

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active site: G83 (= G92), L91 (= L123), G115 (= G147), V118 (≠ S150), G138 (≠ D171), S143 (= S176), D145 (= D178), G146 (≠ S179), A232 (= A265), Y240 (= Y273)
binding nitrate ion: G114 (= G146), T137 (= T170), G138 (≠ D171), F144 (= F177), W166 (≠ F199)

3h02A 2.15 angstrom resolution crystal structure of naphthoate synthase from salmonella typhimurium.
45% identity, 96% coverage: 8:296/300 of query aligns to 5:262/266 of 3h02A

query
sites
3h02A

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active site: G82 (= G92), H86 (≠ R119), L90 (= L123), G114 (= G147), V117 (≠ S150), G137 (≠ D171), S142 (= S176), D144 (= D178), G145 (≠ S179), A231 (= A265), Y239 (= Y273)
binding bicarbonate ion: G113 (= G146), Q135 (= Q169), G137 (≠ D171), W165 (≠ F199)

4elxA Structure of apo e.Coli. 1,4-dihydroxy-2- naphthoyl coa synthases with cl (see paper)
45% identity, 96% coverage: 8:296/300 of query aligns to 6:264/268 of 4elxA

query
sites
4elxA

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active site: G83 (= G92), H88 (≠ R119), L92 (= L123), G116 (= G147), V119 (≠ S150), G139 (≠ D171), S144 (= S176), D146 (= D178), G147 (≠ S179), A233 (= A265), Y241 (= Y273)
binding chloride ion: G115 (= G146), G139 (≠ D171), W167 (≠ F199)

Query Sequence

>5211405 Shew_3814 naphthoate synthase (RefSeq)
MTDKVSDIFDPSLWDRVSGFDFEDITYHRAKDQGTVRIAIDRPDCLNSFRPKTVDELYIA
LDHARQWSDVGCVLLTGNGPSAKGQWSFSAGGDQRIRGKDGYKYEGEETDKPDLARMGRL
HILEVQRLIRFMPKVVIAVVPGWAVGGGHSLHVVCDLTLASKEHAVFKQTDPDVGSFDSG
YGSAYLAKMIGQKRAREIFFLGFNYSADEAFDMGMVNRAIPHAELETEALRWAKEINSKS
PTAMRMLKYGFNLPDDGLVGQQLFAGEATRLAYGTDEAVEGRDAFLEKRDQDFSKFPWHY

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