SitesBLAST

4kiwA Design and structural analysis of aromatic inhibitors of type ii dehydroquinate dehydratase from mycobacterium tuberculosis - compound 49e [5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid] (see paper)
51% identity, 93% coverage: 4:141/149 of query aligns to 3:140/141 of 4kiwA

query
sites
4kiwA

V

V

L

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L
|
L

R

G

R
|
R

L
|
L

G

G

T

R

R
|
R

E

E

P

P

D

A

V

V

Y
|
Y

G

G

V

G

Q

T

T

T

F

H

A

D

D

E

L

L

E

V

A

A

L

L

C

I

R

E

E

R

T

E

G

A

R

A

R

E

L

L

S

G

L

L

H

K

V

A

D

V

V

V

R

R

Q

Q

T

S

D

D

D

S

E

E

A

A

E

Q

M

L

I

L

R

D

W

W

V

I

H

H

E

Q

A

A

D

D

S

A

R

A

L

E

P

P

I

V

V

I

I

L

N
|
N

P

A

A
x
G

F

L

T

T

H
|
H

Y

T

S

S

Y

V

A

A

L

L

R

R

D

D

A

A

L

C

A

A

Q

E

R

L

T

S

A

A

P

P

L

L

V

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

P
x
V

A

H

A

A

R
|
R

E

E

F

F

R
|
R

H

R

N

H

S

S

V

Y

V

L

A

S

G

P

V

I

A

A

D

T

G

G

T

V

I

I

A

V

G

G

F

L

G

G

L

I

Y

Q

S

G

Y

Y

V

L

L

L

A

A

L

L

Q

R

A

Y

V

L

A

A

E

E

active site: P9 (= P10), N10 (= N11), R17 (= R18), Y22 (= Y23), N73 (= N74), G76 (≠ A77), E97 (= E98), H99 (= H100), R106 (= R107)
binding 5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid: N10 (= N11), L11 (= L12), R13 (= R14), L14 (= L15), Y22 (= Y23), N73 (= N74), G75 (≠ A76), G76 (≠ A77), H79 (= H80), H99 (= H100), I100 (= I101), S101 (= S102), V103 (≠ P104), R110 (= R111)

4kiuA Design and structural analysis of aromatic inhibitors of type ii dehydroquinate dehydratase from mycobacterium tuberculosis - compound 49d [5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid] (see paper)
51% identity, 93% coverage: 4:141/149 of query aligns to 3:140/141 of 4kiuA

query
sites
4kiuA

V

V

L

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

R

G

R
|
R

L
|
L

G

G

T

R

R
|
R

E
|
E

P

P

D

A

V

V

Y
|
Y

G

G

V

G

Q

T

T

T

F

H

A

D

D

E

L

L

E

V

A

A

L

L

C

I

R

E

E

R

T

E

G

A

R

A

R

E

L

L

S

G

L

L

H

K

V

A

D

V

V

V

R

R

Q

Q

T

S

D

D

D

S

E

E

A

A

E

Q

M

L

I

L

R

D

W

W

V

I

H

H

E

Q

A

A

D

D

S

A

R

A

L

E

P

P

I

V

V

I

I

L

N
|
N

P

A

A
x
G

F

L

T

T

H
|
H

Y

T

S

S

Y

V

A

A

L

L

R

R

D

D

A

A

L

C

A

A

Q

E

R

L

T

S

A

A

P

P

L

L

V

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

P

V

A

H

A

A

R
|
R

E

E

F

F

R
|
R

H

R

N

H

S

S

V

Y

V

L

A

S

G

P

V

I

A

A

D

T

G

G

T

V

I

I

A

V

G

G

F

L

G

G

L

I

Y

Q

S

G

Y

Y

V

L

L

L

A

A

L

L

Q

R

A

Y

V

L

A

A

E

E

active site: P9 (= P10), N10 (= N11), R17 (= R18), Y22 (= Y23), N73 (= N74), G76 (≠ A77), E97 (= E98), H99 (= H100), R106 (= R107)
binding 5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid: N10 (= N11), R13 (= R14), L14 (= L15), E18 (= E19), Y22 (= Y23), G75 (≠ A76), H79 (= H80), H99 (= H100), I100 (= I101), S101 (= S102), R110 (= R111)

4ciwA Crystal structure of mycobacterium tuberculosis type 2 dehydroquinase in complex with (1r,4r,5r)-1,4,5-trihydroxy-3-(2-hydroxy) ethylcyclohex-2-ene-1-carboxylic acid (see paper)
51% identity, 93% coverage: 4:141/149 of query aligns to 3:140/141 of 4ciwA

query
sites
4ciwA

V

V

L

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

R

G

R

R

L

L

G

G

T

R

R
|
R

E

E

P

P

D

A

V

V

Y
|
Y

G

G

V

G

Q

T

T

T

F

H

A

D

D

E

L

L

E

V

A

A

L

L

C

I

R

E

E

R

T

E

G

A

R

A

R

E

L

L

S

G

L

L

H

K

V

A

D

V

V

V

R

R

Q

Q

T

S

D

D

D

S

E

E

A

A

E

Q

M

L

I

L

R

D

W

W

V

I

H

H

E

Q

A

A

D

D

S

A

R

A

L

E

P

P

I

V

V

I

I

L

N
|
N

P

A

A
x
G

F

L

T

T

H
|
H

Y

T

S

S

Y

V

A

A

L

L

R

R

D

D

A

A

L

C

A

A

Q

E

R

L

T

S

A

A

P

P

L

L

V

I

E
|
E

V

V

H
|
H

I
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I

S
|
S

N

N

P

V

A

H

A

A

R
|
R

E

E

F

F

R
|
R

H

R

N

H

S

S

V

Y

V

L

A

S

G

P

V

I

A

A

D

T

G

G

T

V

I

I

A

V

G

G

F

L

G

G

L

I

Y

Q

S

G

Y

Y

V

L

L

L

A

A

L

L

Q

R

A

Y

V

L

A

A

E

E

active site: P9 (= P10), N10 (= N11), R17 (= R18), Y22 (= Y23), N73 (= N74), G76 (≠ A77), E97 (= E98), H99 (= H100), R106 (= R107)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid: Y22 (= Y23), N73 (= N74), G75 (≠ A76), G76 (≠ A77), H79 (= H80), H99 (= H100), I100 (= I101), S101 (= S102), R110 (= R111)

3n87A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 3 (see paper)
51% identity, 93% coverage: 4:141/149 of query aligns to 3:140/141 of 3n87A

query
sites
3n87A

V

V

L

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

R

G

R

R

L

L

G

G

T

R

R
|
R

E

E

P

P

D

A

V

V

Y
|
Y

G

G

V

G

Q

T

T

T

F

H

A

D

D

E

L

L

E

V

A

A

L

L

C

I

R

E

E

R

T

E

G

A

R

A

R

E

L

L

S

G

L

L

H

K

V

A

D

V

V

V

R

R

Q

Q

T

S

D

D

D

S

E

E

A

A

E

Q

M

L

I

L

R

D

W

W

V

I

H

H

E

Q

A

A

D

D

S

A

R

A

L

E

P

P

I

V

V

I

I

L

N
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N

P

A

A
x
G

F

L

T

T

H
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H

Y

T

S

S

Y

V

A

A

L

L

R

R

D

D

A

A

L

C

A

A

Q

E

R

L

T

S

A

A

P

P

L

L

V

I

E
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E

V

V

H
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H

I
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I

S
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S

N

N

P

V

A

H

A

A

R
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R

E

E

F

F

R
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R

H

R

N

H

S

S

V

Y

V

L

A

S

G

P

V

I

A

A

D

T

G

G

T

V

I

I

A

V

G

G

F

L

G

G

L

I

Y

Q

S

G

Y

Y

V

L

L

L

A

A

L

L

Q

R

A

Y

V

L

A

A

E

E

active site: P9 (= P10), N10 (= N11), R17 (= R18), Y22 (= Y23), N73 (= N74), G76 (≠ A77), E97 (= E98), H99 (= H100), R106 (= R107)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N11), Y22 (= Y23), N73 (= N74), G75 (≠ A76), G76 (≠ A77), H79 (= H80), H99 (= H100), I100 (= I101), S101 (= S102), R110 (= R111)

3n86A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 4 (see paper)
51% identity, 93% coverage: 4:141/149 of query aligns to 3:140/141 of 3n86A

query
sites
3n86A

V

V

L

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

R

G

R
|
R

L

L

G

G

T

R

R
|
R

E
|
E

P

P

D

A

V

V

Y
|
Y

G

G

V

G

Q

T

T

T

F

H

A

D

D

E

L

L

E

V

A

A

L

L

C

I

R

E

E

R

T

E

G

A

R

A

R

E

L

L

S

G

L

L

H

K

V

A

D

V

V

V

R

R

Q

Q

T

S

D

D

D

S

E

E

A

A

E

Q

M

L

I

L

R

D

W

W

V

I

H

H

E

Q

A

A

D

D

S

A

R

A

L

E

P

P

I

V

V

I

I

L

N
|
N

P

A

A
x
G

F

L

T

T

H
|
H

Y

T

S

S

Y

V

A

A

L

L

R

R

D
|
D

A

A

L

C

A

A

Q
x
E

R

L

T

S

A

A

P

P

L

L

V

I

E
|
E

V

V

H
|
H

I
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I

S
|
S

N

N

P

V

A

H

A

A

R
|
R

E

E

F

F

R
|
R

H

R

N

H

S

S

V

Y

V

L

A

S

G

P

V

I

A

A

D

T

G

G

T

V

I

I

A

V

G

G

F

L

G

G

L

I

Y

Q

S

G

Y

Y

V

L

L

L

A

A

L

L

Q

R

A

Y

V

L

A

A

E

E

active site: P9 (= P10), N10 (= N11), R17 (= R18), Y22 (= Y23), N73 (= N74), G76 (≠ A77), E97 (= E98), H99 (= H100), R106 (= R107)
binding (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N11), R13 (= R14), E18 (= E19), Y22 (= Y23), N73 (= N74), G75 (≠ A76), G76 (≠ A77), H79 (= H80), D86 (= D87), E90 (≠ Q91), H99 (= H100), I100 (= I101), S101 (= S102), R110 (= R111)

2xb8A Structure of mycobacterium tuberculosis type ii dehydroquinase in complex with inhibitor compound (2r)-2-(4-methoxybenzyl)-3- dehydroquinic acid (see paper)
51% identity, 93% coverage: 4:141/149 of query aligns to 3:140/141 of 2xb8A

query
sites
2xb8A

V

V

L

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L
|
L

R

G

R

R

L

L

G

G

T

R

R
|
R

E

E

P

P

D

A

V

V

Y
|
Y

G

G

V

G

Q

T

T

T

F

H

A

D

D

E

L

L

E

V

A

A

L

L

C

I

R

E

E

R

T

E

G

A

R

A

R

E

L

L

S

G

L

L

H

K

V

A

D

V

V

V

R

R

Q

Q

T

S

D

D

D

S

E

E

A

A

E

Q

M

L

I

L

R

D

W

W

V

I

H

H

E

Q

A

A

D

D

S

A

R

A

L

E

P

P

I

V

V

I

I

L

N
|
N

P

A

A
x
G

F

L

T

T

H
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H

Y

T

S

S

Y

V

A

A

L

L

R

R

D

D

A

A

L

C

A

A

Q

E

R

L

T

S

A

A

P

P

L

L

V

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

P
x
V

A

H

A

A

R
|
R

E

E

F

F

R
|
R

H

R

N

H

S

S

V

Y

V

L

A

S

G

P

V

I

A

A

D

T

G

G

T

V

I

I

A

V

G

G

F

L

G

G

L

I

Y

Q

S

G

Y

Y

V

L

L

L

A

A

L

L

Q

R

A

Y

V

L

A

A

E

E

active site: P9 (= P10), N10 (= N11), R17 (= R18), Y22 (= Y23), N73 (= N74), G76 (≠ A77), E97 (= E98), H99 (= H100), R106 (= R107)
binding (1r,2r,4s,5r)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid: N10 (= N11), L11 (= L12), Y22 (= Y23), N73 (= N74), G75 (≠ A76), G76 (≠ A77), H79 (= H80), H99 (= H100), I100 (= I101), S101 (= S102), V103 (≠ P104), R110 (= R111)

4b6oA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
51% identity, 93% coverage: 4:141/149 of query aligns to 4:141/142 of 4b6oA

query
sites
4b6oA

V

V

L

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

R

G

R

R

L

L

G

G

T

R

R
|
R

E

E

P

P

D

A

V

V

Y
|
Y

G

G

V

G

Q

T

T

T

F

H

A

D

D

E

L

L

E

V

A

A

L

L

C

I

R

E

E

R

T

E

G

A

R

A

R

E

L

L

S

G

L

L

H

K

V

A

D

V

V

V

R

R

Q

Q

T

S

D

D

D

S

E

E

A

A

E

Q

M

L

I

L

R

D

W

W

V

I

H

H

E

Q

A

A

D

D

S

A

R

A

L

E

P

P

I

V

V

I

I

L

N
|
N

P

A

A
x
G

F

L

T

T

H
|
H

Y

T

S

S

Y

V

A

A

L

L

R

R

D

D

A

A

L

C

A

A

Q

E

R

L

T

S

A

A

P

P

L

L

V

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

P

V

A

H

A

A

R
|
R

E

E

F

F

R
|
R

H

R

N

H

S

S

V

Y

V

L

A

S

G

P

V

I

A

A

D

T

G

G

T

V

I

I

A

V

G

G

F

L

G

G

L

I

Y

Q

S

G

Y

Y

V

L

L

L

A

A

L

L

Q

R

A

Y

V

L

A

A

E

E

active site: P10 (= P10), N11 (= N11), R18 (= R18), Y23 (= Y23), N74 (= N74), G77 (≠ A77), E98 (= E98), H100 (= H100), R107 (= R107)
binding (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N11 (= N11), N74 (= N74), G76 (≠ A76), G77 (≠ A77), H80 (= H80), H100 (= H100), I101 (= I101), S102 (= S102), R111 (= R111)

3n59C Type ii dehydroquinase from mycobacterium tuberculosis complexed with 3-dehydroshikimate (see paper)
51% identity, 93% coverage: 4:141/149 of query aligns to 4:141/142 of 3n59C

query
sites
3n59C

V

V

L

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

R

G

R

R

L

L

G

G

T

R

R
|
R

E

E

P

P

D

A

V

V

Y
|
Y

G

G

V

G

Q

T

T

T

F

H

A

D

D

E

L

L

E

V

A

A

L

L

C

I

R

E

E

R

T

E

G

A

R

A

R

E

L

L

S

G

L

L

H

K

V

A

D

V

V

V

R

R

Q

Q

T

S

D

D

D

S

E

E

A

A

E

Q

M

L

I

L

R

D

W

W

V

I

H

H

E

Q

A

A

D

D

S

A

R

A

L

E

P

P

I

V

V

I

I

L

N
|
N

P

A

A
x
G

F

L

T

T

H
|
H

Y

T

S

S

Y

V

A

A

L

L

R

R

D

D

A

A

L

C

A

A

Q

E

R

L

T

S

A

A

P

P

L

L

V

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

P

V

A

H

A

A

R
|
R

E

E

F

F

R
|
R

H

R

N

H

S

S

V

Y

V

L

A

S

G

P

V

I

A

A

D

T

G

G

T

V

I

I

A

V

G

G

F

L

G

G

L

I

Y

Q

S

G

Y

Y

V

L

L

L

A

A

L

L

Q

R

A

Y

V

L

A

A

E

E

active site: P10 (= P10), N11 (= N11), R18 (= R18), N74 (= N74), G77 (≠ A77), E98 (= E98), H100 (= H100), R107 (= R107)
binding (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid: R18 (= R18), Y23 (= Y23), G76 (≠ A76), G77 (≠ A77), H80 (= H80), H100 (= H100), I101 (= I101), S102 (= S102), R111 (= R111)

3n8kM Type ii dehydroquinase from mycobacterium tuberculosis complexed with citrazinic acid (see paper)
51% identity, 93% coverage: 4:141/149 of query aligns to 12:149/151 of 3n8kM

query
sites
3n8kM

V

V

L

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

R

G

R

R

L

L

G

G

T

R

R
|
R

E

E

P

P

D

A

V

V

Y
|
Y

G

G

V

G

Q

T

T

T

F

H

A

D

D

E

L

L

E

V

A

A

L

L

C

I

R

E

E

R

T

E

G

A

R

A

R

E

L

L

S

G

L

L

H

K

V

A

D

V

V

V

R

R

Q

Q

T

S

D

D

D

S

E

E

A

A

E

Q

M

L

I

L

R

D

W

W

V

I

H

H

E

Q

A

A

D

D

S

A

R

A

L

E

P

P

I

V

V

I

I

L

N
|
N

P

A

A
x
G

F

L

T

T

H
|
H

Y

T

S

S

Y

V

A

A

L

L

R

R

D

D

A

A

L

C

A

A

Q

E

R

L

T

S

A

A

P

P

L

L

V

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

P

V

A

H

A

A

R
|
R

E

E

F

F

R
|
R

H

R

N

H

S

S

V

Y

V

L

A

S

G

P

V

I

A

A

D

T

G

G

T

V

I

I

A

V

G

G

F

L

G

G

L

I

Y

Q

S

G

Y

Y

V

L

L

L

A

A

L

L

Q

R

A

Y

V

L

A

A

E

E

active site: P18 (= P10), N19 (= N11), N82 (= N74), G85 (≠ A77), E106 (= E98), H108 (= H100), R115 (= R107)
binding 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid: R26 (= R18), Y31 (= Y23), N82 (= N74), G84 (≠ A76), H88 (= H80), H108 (= H100), I109 (= I101), S110 (= S102), R119 (= R111)

3n76A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with compound 5 (see paper)
51% identity, 93% coverage: 4:141/149 of query aligns to 4:141/143 of 3n76A

query
sites
3n76A

V

V

L

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

R

G

R
|
R

L

L

G

G

T

R

R
|
R

E

E

P

P

D

A

V

V

Y
|
Y

G

G

V

G

Q

T

T

T

F

H

A

D

D

E

L

L

E

V

A

A

L

L

C

I

R

E

E

R

T

E

G

A

R

A

R

E

L

L

S

G

L

L

H

K

V

A

D

V

V

V

R

R

Q

Q

T

S

D

D

D

S

E

E

A

A

E

Q

M

L

I

L

R

D

W

W

V

I

H

H

E

Q

A

A

D

D

S

A

R

A

L

E

P

P

I

V

V

I

I

L

N
|
N

P

A

A
x
G

F

L

T

T

H
|
H

Y

T

S

S

Y

V

A

A

L

L

R

R

D

D

A

A

L

C

A

A

Q

E

R

L

T

S

A

A

P

P

L

L

V

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

P

V

A

H

A

A

R
|
R

E

E

F

F

R
|
R

H

R

N

H

S

S

V

Y

V

L

A

S

G

P

V

I

A

A

D

T

G

G

T

V

I

I

A

V

G

G

F

L

G

G

L

I

Y

Q

S

G

Y

Y

V

L

L

L

A

A

L

L

Q

R

A

Y

V

L

A

A

E

E

active site: P10 (= P10), N11 (= N11), R18 (= R18), Y23 (= Y23), N74 (= N74), G77 (≠ A77), E98 (= E98), H100 (= H100), R107 (= R107)
binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N11 (= N11), R14 (= R14), R18 (= R18), Y23 (= Y23), N74 (= N74), G76 (≠ A76), G77 (≠ A77), H80 (= H80), H100 (= H100), I101 (= I101), S102 (= S102), R111 (= R111)

4kijA Design and structural analysis of aromatic inhibitors of type ii dehydroquinase dehydratase from mycobacterium tuberculosis - compound 35c [3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid] (see paper)
51% identity, 93% coverage: 4:141/149 of query aligns to 4:141/142 of 4kijA

query
sites
4kijA

V

V

L

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

R

G

R

R

L

L

G

A

T

R

R
|
R

E
|
E

P

P

D

A

V

V

Y
|
Y

G

G

V

G

Q

T

T

T

F

H

A

D

D

E

L

L

E

V

A

A

L

L

C

I

R

E

E

R

T

E

G

A

R

A

R

E

L

L

S

G

L

L

H

K

V

A

D

V

V

V

R

R

Q

Q

T

S

D

D

D

S

E

E

A

A

E

Q

M

L

I

L

R

D

W

W

V

I

H

H

E

Q

A

A

D

D

S

A

R

A

L

E

P

P

I

V

V

I

I

L

N
|
N

P

A

A
x
G

F

L

T

T

H

H

Y

T

S

S

Y

V

A

A

L

L

R

R

D

D

A

A

L

C

A

A

Q

E

R

L

T

S

A

A

P

P

L

L

V

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

P

V

A

H

A

A

R
|
R

E

E

F

F

R
|
R

H

R

N

H

S

S

V

Y

V

L

A

S

G

P

V

I

A

A

D

T

G

G

T

V

I

I

A

V

G

G

F

L

G

G

L

I

Y

Q

S

G

Y

Y

V

L

L

L

A

A

L

L

Q

R

A

Y

V

L

A

A

E

E

active site: P10 (= P10), N11 (= N11), R18 (= R18), Y23 (= Y23), N74 (= N74), G77 (≠ A77), E98 (= E98), H100 (= H100), R107 (= R107)
binding 3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid: E19 (= E19), Y23 (= Y23), N74 (= N74), G76 (≠ A76), H100 (= H100), I101 (= I101), S102 (= S102), R111 (= R111)

P15474 3-dehydroquinate dehydratase; 3-dehydroquinase; Type II DHQase; EC 4.2.1.10 from Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145) (see 2 papers)
46% identity, 98% coverage: 4:149/149 of query aligns to 10:156/157 of P15474

query
sites
P15474

V

I

L

M

V

I

L

L

N

N

G

G

P

P

N

N

L

L

R

N

R

L

L

L

G

G

T

Q

R
|
R

E

Q

P

P

D

E

V

I

Y

Y

G

G

V

S

Q

D

T

T

F

L

A

A

D

D

L

V

E

E

A

A

L

L

C

C

R

V

E

K

T

A

G

A

R

A

L

H

S

G

L

G

H

T

V

V

D

D

V

F

R

R

Q

Q

T

S

D

N

D

H

E

E

A

G

E

E

M

L

I

V

R

D

W

W

V

I

H

H

E

E

A

A

A

R

D

L

S

N

R

H

L

C

P

G

I

I

V

V

I

I

N

N

P

P

A

A

F

Y

T

S

H

H

Y

T

S

S

Y

V

A

A

L

I

R

L

D

D

A

A

L

L

A

N

Q

T

R

C

T

D

A

G

-

L

P

P

L

V

V

V

E

E

V

V

H

H

I

I

S

S

N

N

P

I

A

H

A

Q

R

R

E

E

E

P

F

F

R

R

H

H

N

H

S

S

V

Y

V

V

A

S

G

Q

V

R

A

A

D

D

G

G

T

V

I

V

A

A

G

G

F

C

G

G

L

V

Y

Q

S

G

Y

Y

V

V

L

F

A

G

L

V

Q

E

A

R

V

I

A

A

E

A

M

L

L

A

A

G

R

A

E

G

E

S

A

A

R

R

R24 (= R18) mutation to A: Reduces kcat 30000-fold. Reduces KM for 3-dehydroquinate 6-fold.; mutation to K: Reduces kcat 2700-fold. Reduces KM for 3-dehydroquinate 4-fold.; mutation to Q: Reduces kcat 3100-fold. Reduces KM for 3-dehydroquinate 8-fold.

Sites not aligning to the query:

1 modified: Initiator methionine, Removed

2cjfA Type ii dehydroquinase inhibitor complex (see paper)
47% identity, 93% coverage: 4:142/149 of query aligns to 8:147/149 of 2cjfA

query
sites
2cjfA

V

I

L

M

V

I

L

L

N

N

G

G

P

P

N
|
N

L
|
L

R

N

R
x
L

L
|
L

G

G

T

Q

R
|
R

E

Q

P

P

D

E

V

I

Y
|
Y

G

G

V

S

Q

D

T

T

F

L

A

A

D

D

L

V

E

E

A

A

L

L

C

C

R

V

E

K

T

A

G

A

R

A

L

H

S

G

L

G

H

T

V

V

D

D

V

F

R

R

Q

Q

T

S

D

N

D

H

E

E

A

G

E

E

M

L

I

V

R

D

W

W

V

I

H

H

E

E

A

A

A

R

D

L

S

N

R

H

L

C

P

G

I

I

V

V

I

I

N
|
N

P

P

A
|
A

F

Y

T

S

H
|
H

Y

T

S

S

Y

V

A

A

L

I

R

L

D

D

A

A

L

L

A

N

Q

T

R

C

T

D

A

G

-

L

P

P

L

V

V

V

E

E

V

V

H
|
H

I
|
I

S
|
S

N

N

P

I

A

H

A

Q

R

R

E

E

E

P

F

F

R
|
R

H

H

N

H

S

S

V

Y

V

V

A

S

G

Q

V

R

A

A

D

D

G

G

T

V

I

V

A

A

G

G

F

C

G

G

L

V

Y

Q

S

G

Y

Y

V

V

L

F

A

G

L

V

Q

E

A

R

V

I

A

A

E

A

M

L

binding (1s,4s,5s)-1,4,5-trihydroxy-3-[3-(phenylthio)phenyl]cyclohex-2-ene-1-carboxylic acid: N15 (= N11), L16 (= L12), L18 (≠ R14), L19 (= L15), R22 (= R18), Y27 (= Y23), N78 (= N74), A80 (= A76), A81 (= A77), H84 (= H80), H105 (= H100), I106 (= I101), S107 (= S102), R116 (= R111)

2bt4A Type ii dehydroquinase inhibitor complex (see paper)
47% identity, 93% coverage: 4:142/149 of query aligns to 8:147/149 of 2bt4A

query
sites
2bt4A

V

I

L

M

V

I

L

L

N

N

G

G

P

P

N
|
N

L

L

R

N

R
x
L

L

L

G

G

T

Q

R
|
R

E

Q

P

P

D

E

V

I

Y
|
Y

G

G

V

S

Q

D

T

T

F

L

A

A

D

D

L

V

E

E

A

A

L

L

C

C

R

V

E

K

T

A

G

A

R

A

L

H

S

G

L

G

H

T

V

V

D

D

V

F

R

R

Q

Q

T

S

D

N

D

H

E

E

A

G

E

E

M

L

I

V

R

D

W

W

V

I

H

H

E

E

A

A

A

R

D

L

S

N

R

H

L

C

P

G

I

I

V

V

I

I

N
|
N

P

P

A
|
A

F

Y

T

S

H
|
H

Y

T

S

S

Y

V

A

A

L

I

R

L

D

D

A

A

L

L

A

N

Q

T

R

C

T

D

A

G

-

L

P

P

L

V

V

V

E

E

V

V

H
|
H

I
|
I

S
|
S

N

N

P

I

A

H

A

Q

R

R

E

E

E

P

F

F

R
|
R

H

H

N

H

S

S

V

Y

V

V

A

S

G

Q

V

R

A

A

D

D

G

G

T

V

I

V

A

A

G

G

F

C

G

G

L

V

Y

Q

S

G

Y

Y

V

V

L

F

A

G

L

V

Q

E

A

R

V

I

A

A

E

A

M

L

binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N15 (= N11), L18 (≠ R14), R22 (= R18), Y27 (= Y23), N78 (= N74), A80 (= A76), A81 (= A77), H84 (= H80), H105 (= H100), I106 (= I101), S107 (= S102), R116 (= R111)

1gu1A Crystal structure of type ii dehydroquinase from streptomyces coelicolor complexed with 2,3-anhydro-quinic acid (see paper)
47% identity, 93% coverage: 4:142/149 of query aligns to 8:147/149 of 1gu1A

query
sites
1gu1A

V

I

L

M

V

I

L

L

N

N

G

G

P
|
P

N
|
N

L
|
L

R

N

R

L

L
|
L

G

G

T

Q

R
|
R

E

Q

P

P

D

E

V

I

Y
|
Y

G

G

V

S

Q

D

T

T

F

L

A

A

D

D

L

V

E

E

A

A

L

L

C

C

R

V

E

K

T

A

G

A

R

A

L

H

S

G

L

G

H

T

V

V

D

D

V

F

R

R

Q

Q

T

S

D

N

D

H

E

E

A

G

E

E

M

L

I

V

R

D

W

W

V

I

H

H

E

E

A

A

A

R

D

L

S

N

R

H

L

C

P

G

I

I

V

V

I

I

N
|
N

P

P

A
|
A

F

Y

T

S

H
|
H

Y

T

S

S

Y

V

A

A

L

I

R

L

D

D

A

A

L

L

A

N

Q

T

R

C

T

D

A

G

-

L

P

P

L

V

V

V

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

P

I

A

H

A

Q

R
|
R

E

E

E

P

F

F

R
|
R

H

H

N

H

S

S

V

Y

V

V

A

S

G

Q

V

R

A

A

D

D

G

G

T

V

I

V

A

A

G

G

F

C

G

G

L

V

Y

Q

S

G

Y

Y

V

V

L

F

A

G

L

V

Q

E

A

R

V

I

A

A

E

A

M

L

active site: P14 (= P10), N15 (= N11), R22 (= R18), Y27 (= Y23), N78 (= N74), A81 (= A77), E103 (= E98), H105 (= H100), R112 (= R107)
binding 2,3 -anhydro-quinic acid: Y27 (= Y23), N78 (= N74), A80 (= A76), A81 (= A77), H84 (= H80), H105 (= H100), I106 (= I101), S107 (= S102), R116 (= R111)
binding glycerol: N15 (= N11), L16 (= L12), L19 (= L15), Y27 (= Y23)

1v1jA Crystal structure of type ii dehydroquintae dehydratase from streptomyces coelicolor in complex with 3-fluoro (see paper)
47% identity, 93% coverage: 4:142/149 of query aligns to 9:148/150 of 1v1jA

query
sites
1v1jA

V

I

L

M

V

I

L

L

N

N

G

G

P
|
P

N
|
N

L

L

R

N

R

L

L

L

G

G

T

Q

R
|
R

E

Q

P

P

D

E

V

I

Y
|
Y

G

G

V

S

Q

D

T

T

F

L

A

A

D

D

L

V

E

E

A

A

L

L

C

C

R

V

E

K

T

A

G

A

R

A

L

H

S

G

L

G

H

T

V

V

D

D

V

F

R

R

Q

Q

T

S

D

N

D

H

E

E

A

G

E

E

M

L

I

V

R

D

W

W

V

I

H

H

E

E

A

A

A

R

D

L

S

N

R

H

L

C

P

G

I

I

V

V

I

I

N
|
N

P

P

A
|
A

F

Y

T

S

H
|
H

Y

T

S

S

Y

V

A

A

L

I

R

L

D

D

A

A

L

L

A

N

Q

T

R

C

T

D

A

G

-

L

P

P

L

V

V

V

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

P

I

A

H

A

Q

R
|
R

E

E

E

P

F

F

R
|
R

H

H

N

H

S

S

V

Y

V

V

A

S

G

Q

V

R

A

A

D

D

G

G

T

V

I

V

A

A

G

G

F

C

G

G

L

V

Y

Q

S

G

Y

Y

V

V

L

F

A

G

L

V

Q

E

A

R

V

I

A

A

E

A

M

L

active site: P15 (= P10), N16 (= N11), R23 (= R18), Y28 (= Y23), N79 (= N74), A82 (= A77), E104 (= E98), H106 (= H100), R113 (= R107)
binding 2-anhydro-3-fluoro-quinic acid: Y28 (= Y23), N79 (= N74), A81 (= A76), A82 (= A77), H85 (= H80), H106 (= H100), I107 (= I101), S108 (= S102), R117 (= R111)

2y71A Structure of mycobacterium tuberculosis type ii dehydroquinase complexed with (1r,4s,5r)-1,4,5-trihydroxy-3-((5-methylbenzo(b) thiophen-2-yl)methoxy)cyclohex-2-enecarboxylate (see paper)
50% identity, 91% coverage: 6:141/149 of query aligns to 5:137/138 of 2y71A

query
sites
2y71A

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

R

G

R
|
R

L

L

G

G

T

-

R

-

E

-

P

P

D

A

V

V

Y
|
Y

G

G

V

G

Q

T

T

T

F

H

A

D

D

E

L

L

E

V

A

A

L

L

C

I

R

E

E

R

T

E

G

A

R

A

R

E

L

L

S

G

L

L

H

K

V

A

D

V

V

V

R

R

Q

Q

T

S

D

D

D

S

E

E

A

A

E

Q

M

L

I

L

R

D

W

W

V

I

H

H

E

Q

A

A

D

D

S

A

R

A

L

E

P

P

I

V

V

I

I

L

N
|
N

P

A

A
x
G

F

L

T

T

H
|
H

Y

T

S

S

Y

V

A

A

L

L

R

R

D

D

A

A

L

C

A

A

Q

E

R

L

T

S

A

A

P

P

L

L

V

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

P

V

A

H

A

A

R
|
R

E

E

F

F

R
|
R

H

R

N

H

S

S

V

Y

V

L

A

S

G

P

V

I

A

A

D

T

G

G

T

V

I

I

A

V

G

G

F

L

G

G

L

I

Y

Q

S

G

Y

Y

V

L

L

L

A

A

L

L

Q

R

A

Y

V

L

A

A

E

E

active site: P9 (= P10), N10 (= N11), Y19 (= Y23), N70 (= N74), G73 (≠ A77), E94 (= E98), H96 (= H100), R103 (= R107)
binding (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid: N10 (= N11), R13 (= R14), Y19 (= Y23), N70 (= N74), G72 (≠ A76), G73 (≠ A77), H76 (= H80), H96 (= H100), I97 (= I101), S98 (= S102), R107 (= R111)

1gtzA Structure of streptomyces coelicolor type ii dehydroquinase r23a mutant in complex with dehydroshikimate (see paper)
46% identity, 93% coverage: 4:142/149 of query aligns to 8:147/149 of 1gtzA

query
sites
1gtzA

V

I

L

M

V

I

L

L

N

N

G

G

P
|
P

N
|
N

L

L

R

N

R

L

L

L

G

G

T

Q

R
x
A

E

Q

P

P

D

E

V

I

Y
|
Y

G

G

V

S

Q

D

T

T

F

L

A

A

D

D

L

V

E

E

A

A

L

L

C

C

R

V

E

K

T

A

G

A

R

A

L

H

S

G

L

G

H

T

V

V

D

D

V

F

R

R

Q

Q

T

S

D

N

D

H

E

E

A

G

E

E

M

L

I

V

R

D

W

W

V

I

H

H

E

E

A

A

A

R

D

L

S

N

R

H

L

C

P

G

I

I

V

V

I

I

N
|
N

P

P

A
|
A

F

Y

T

S

H
|
H

Y

T

S

S

Y

V

A

A

L

I

R

L

D

D

A

A

L

L

A

N

Q

T

R

C

T

D

A

G

-

L

P

P

L

V

V

V

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

P

I

A

H

A

Q

R
|
R

E

E

E

P

F

F

R
|
R

H

H

N

H

S

S

V

Y

V

V

A

S

G

Q

V

R

A

A

D

D

G

G

T

V

I

V

A

A

G

G

F

C

G

G

L

V

Y

Q

S

G

Y

Y

V

V

L

F

A

G

L

V

Q

E

A

R

V

I

A

A

E

A

M

L

active site: P14 (= P10), N15 (= N11), A22 (≠ R18), Y27 (= Y23), N78 (= N74), A81 (= A77), E103 (= E98), H105 (= H100), R112 (= R107)
binding 3-dehydroshikimate: Y27 (= Y23), A80 (= A76), A81 (= A77), H84 (= H80), H105 (= H100), I106 (= I101), S107 (= S102), R116 (= R111)

Query Sequence

>WP_012853276.1 NCBI__GCF_000024385.1:WP_012853276.1
MRHVLVLNGPNLRRLGTREPDVYGVQTFADLEALCRETGRRLSLHVDVRQTDDEAEMIRW
VHEAADSRLPIVINPAAFTHYSYALRDALAQRTAPLVEVHISNPAAREEFRHNSVVAGVA
DGTIAGFGLYSYVLALQAVAEMLAREEAR

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