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)
62% identity, 98% coverage: 1:141/144 of query aligns to 1:141/141 of 4kiwA

query
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4kiwA

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active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N73 (= N73), G76 (≠ A76), E97 (= E97), H99 (= H99), R106 (= R106)
binding 5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid: N10 (= N10), L11 (= L11), R13 (= R13), L14 (= L14), Y22 (= Y22), N73 (= N73), G75 (= G75), G76 (≠ A76), H79 (= H79), H99 (= H99), I100 (= I100), S101 (= S101), V103 (= V103), R110 (= R110)

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)
62% identity, 98% coverage: 1:141/144 of query aligns to 1:141/141 of 4kiuA

query
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4kiuA

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active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N73 (= N73), G76 (≠ A76), E97 (= E97), H99 (= H99), R106 (= R106)
binding 5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid: N10 (= N10), R13 (= R13), L14 (= L14), E18 (= E18), Y22 (= Y22), G75 (= G75), H79 (= H79), H99 (= H99), I100 (= I100), S101 (= S101), R110 (= R110)

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)
62% identity, 98% coverage: 1:141/144 of query aligns to 1:141/141 of 4ciwA

query
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4ciwA

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active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N73 (= N73), G76 (≠ A76), E97 (= E97), H99 (= H99), R106 (= R106)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid: Y22 (= Y22), N73 (= N73), G75 (= G75), G76 (≠ A76), H79 (= H79), H99 (= H99), I100 (= I100), S101 (= S101), R110 (= R110)

4b6oA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
62% identity, 98% coverage: 1:141/144 of query aligns to 2:142/142 of 4b6oA

query
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4b6oA

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active site: P10 (= P9), N11 (= N10), R18 (= R17), Y23 (= Y22), N74 (= N73), G77 (≠ A76), E98 (= E97), H100 (= H99), R107 (= R106)
binding (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N11 (= N10), N74 (= N73), G76 (= G75), G77 (≠ A76), H80 (= H79), H100 (= H99), I101 (= I100), S102 (= S101), R111 (= R110)

3n87A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 3 (see paper)
62% identity, 98% coverage: 1:141/144 of query aligns to 1:141/141 of 3n87A

query
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3n87A

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active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N73 (= N73), G76 (≠ A76), E97 (= E97), H99 (= H99), R106 (= R106)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N10), Y22 (= Y22), N73 (= N73), G75 (= G75), G76 (≠ A76), H79 (= H79), H99 (= H99), I100 (= I100), S101 (= S101), R110 (= R110)

3n86A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 4 (see paper)
62% identity, 98% coverage: 1:141/144 of query aligns to 1:141/141 of 3n86A

query
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3n86A

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active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N73 (= N73), G76 (≠ A76), E97 (= E97), H99 (= H99), R106 (= R106)
binding (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N10), R13 (= R13), E18 (= E18), Y22 (= Y22), N73 (= N73), G75 (= G75), G76 (≠ A76), H79 (= H79), D86 (= D86), E90 (≠ Q90), H99 (= H99), I100 (= I100), S101 (= S101), R110 (= R110)

3n59C Type ii dehydroquinase from mycobacterium tuberculosis complexed with 3-dehydroshikimate (see paper)
62% identity, 98% coverage: 1:141/144 of query aligns to 2:142/142 of 3n59C

query
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3n59C

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active site: P10 (= P9), N11 (= N10), R18 (= R17), N74 (= N73), G77 (≠ A76), E98 (= E97), H100 (= H99), R107 (= R106)
binding (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid: R18 (= R17), Y23 (= Y22), G76 (= G75), G77 (≠ A76), H80 (= H79), H100 (= H99), I101 (= I100), S102 (= S101), R111 (= R110)

2xb8A Structure of mycobacterium tuberculosis type ii dehydroquinase in complex with inhibitor compound (2r)-2-(4-methoxybenzyl)-3- dehydroquinic acid (see paper)
62% identity, 98% coverage: 1:141/144 of query aligns to 1:141/141 of 2xb8A

query
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2xb8A

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Y

G

G

S

G

T

T

S

T

Y

H

S

D

E

E

L

L

V

V

G

A

R

L

C

I

E

E

R

R

E

E

G

A

A

A

A

E

L

L

G

G

L

L

E

K

V

A

D

V

V

V

R

R

Q

Q

T

S

N

D

H

S

E

E

G

A

E

Q

L

L

V

L

E

D

W

W

L

I

H

H

E

Q

A

A

D

D

A

A

G

A

R

E

P

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

W

L

T

T

H
|
H

Y

T

S

S

V

V

A

A

V

L

R

R

D

D

A

A

A

C

S

A

Q

E

L

L

A

S

A

A

P

P

V

L

L

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V
|
V

H

H

K

A

R
|
R

E

E

S

E

F

F

R
|
R

Q

R

H

H

S

S

V

Y

L

L

S

S

D

P

I

I

V

A

T

T

G

G

V

V

I

I

A

V

G

G

L

L

G

G

V

I

D

Q

G

G

Y

Y

L

L

A

A

L

L

R

R

W

Y

M

L

A

A

E

E

H

H

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N73 (= N73), G76 (≠ A76), E97 (= E97), H99 (= H99), R106 (= R106)
binding (1r,2r,4s,5r)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid: N10 (= N10), L11 (= L11), Y22 (= Y22), N73 (= N73), G75 (= G75), G76 (≠ A76), H79 (= H79), H99 (= H99), I100 (= I100), S101 (= S101), V103 (= V103), R110 (= R110)

4b6pA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-perfluorobenzyl-3-dehydroquinic acid (see paper)
62% identity, 98% coverage: 1:141/144 of query aligns to 1:141/142 of 4b6pA

query
sites
4b6pA

M

L

K

I

V

V

L

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

R

R

L
|
L

G

G

T

R

R
|
R

E

E

P

P

S

A

V

V

Y
|
Y

G

G

S

G

T

T

S

T

Y

H

S

D

E

E

L

L

V

V

G

A

R

L

C

I

E

E

R

R

E

E

G

A

A

A

A

E

L

L

G

G

L

L

E

K

V

A

D

V

V

V

R

R

Q

Q

T

S

N

D

H

S

E

E

G

A

E

Q

L

L

V

L

E

D

W

W

L

I

H

H

E

Q

A

A

D

D

A

A

G

A

R

E

P

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

W

L

T

T

H
|
H

Y

T

S

S

V

V

A

A

V

L

R

R

D

D

A

A

A

C

S

A

Q

E

L

L

A

S

A

A

P

P

V

L

L

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

K

A

R
|
R

E

E

S

E

F

F

R
|
R

Q

R

H

H

S

S

V

Y

L

L

S

S

D

P

I

I

V

A

T

T

G

G

V

V

I

I

A

V

G

G

L

L

G

G

V

I

D

Q

G

G

Y

Y

L

L

A

A

L

L

R

R

W

Y

M

L

A

A

E

E

H

H

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N73 (= N73), G76 (≠ A76), E97 (= E97), H99 (= H99), R106 (= R106)
binding (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N10 (= N10), L14 (= L14), R17 (= R17), Y22 (= Y22), N73 (= N73), G75 (= G75), G76 (≠ A76), H79 (= H79), H99 (= H99), I100 (= I100), S101 (= S101), R110 (= R110)

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)
62% identity, 98% coverage: 1:141/144 of query aligns to 2:142/142 of 4kijA

query
sites
4kijA

M

L

K

I

V

V

L

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

R

R

L

L

G

A

T

R

R
|
R

E
|
E

P

P

S

A

V

V

Y
|
Y

G

G

S

G

T

T

S

T

Y

H

S

D

E

E

L

L

V

V

G

A

R

L

C

I

E

E

R

R

E

E

G

A

A

A

A

E

L

L

G

G

L

L

E

K

V

A

D

V

V

V

R

R

Q

Q

T

S

N

D

H

S

E

E

G

A

E

Q

L

L

V

L

E

D

W

W

L

I

H

H

E

Q

A

A

D

D

A

A

G

A

R

E

P

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

W

L

T

T

H

H

Y

T

S

S

V

V

A

A

V

L

R

R

D

D

A

A

A

C

S

A

Q

E

L

L

A

S

A

A

P

P

V

L

L

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

K

A

R
|
R

E

E

S

E

F

F

R
|
R

Q

R

H

H

S

S

V

Y

L

L

S

S

D

P

I

I

V

A

T

T

G

G

V

V

I

I

A

V

G

G

L

L

G

G

V

I

D

Q

G

G

Y

Y

L

L

A

A

L

L

R

R

W

Y

M

L

A

A

E

E

H

H

active site: P10 (= P9), N11 (= N10), R18 (= R17), Y23 (= Y22), N74 (= N73), G77 (≠ A76), E98 (= E97), H100 (= H99), R107 (= R106)
binding 3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid: E19 (= E18), Y23 (= Y22), N74 (= N73), G76 (= G75), H100 (= H99), I101 (= I100), S102 (= S101), R111 (= R110)

4cl0A Structure of the mycobacterium tuberculosis type ii dehydroquinase inhibited by a 3-dehydroquinic acid derivative
62% identity, 97% coverage: 1:140/144 of query aligns to 1:140/140 of 4cl0A

query
sites
4cl0A

M

L

K

I

V

V

L

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

R

R

L

L

G

G

T

R

R
|
R

E

E

P

P

S

A

V

V

Y
|
Y

G

G

S

G

T

T

S

T

Y

H

S

D

E

E

L

L

V

V

G

A

R

L

C

I

E

E

R

R

E

E

G

A

A

A

A

E

L

L

G

G

L

L

E

K

V

A

D

V

V

V

R

R

Q

Q

T

S

N

D

H

S

E

E

G

A

E

Q

L

L

V

L

E

D

W

W

L

I

H

H

E

Q

A

A

D

D

A

A

G

A

R

E

P

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

W

L

T

T

H
|
H

Y

T

S

S

V

V

A

A

V

L

R

R

D

D

A

A

A

C

S

A

Q

E

L

L

A

S

A

A

P

P

V

L

L

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

K

A

R
|
R

E

E

S

E

F

F

R
|
R

Q

R

H

H

S

S

V

Y

L

L

S

S

D

P

I

I

V

A

T

T

G

G

V

V

I

I

A

V

G

G

L

L

G

G

V

I

D

Q

G

G

Y

Y

L

L

A

A

L

L

R

R

W

Y

M

L

A

A

E

E

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N73 (= N73), G76 (≠ A76), E97 (= E97), H99 (= H99), R106 (= R106)
binding (2r)-2-methyl-3-dehydroquinic acid: R17 (= R17), Y22 (= Y22), N73 (= N73), G75 (= G75), G76 (≠ A76), H79 (= H79), H99 (= H99), I100 (= I100), S101 (= S101), R110 (= R110)

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)
61% identity, 98% coverage: 1:141/144 of query aligns to 1:138/138 of 2y71A

query
sites
2y71A

M

L

K

I

V

V

L

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

R
|
R

L

L

G

G

T

-

R

-

E

-

P

P

S

A

V

V

Y
|
Y

G

G

S

G

T

T

S

T

Y

H

S

D

E

E

L

L

V

V

G

A

R

L

C

I

E

E

R

R

E

E

G

A

A

A

A

E

L

L

G

G

L

L

E

K

V

A

D

V

V

V

R

R

Q

Q

T

S

N

D

H

S

E

E

G

A

E

Q

L

L

V

L

E

D

W

W

L

I

H

H

E

Q

A

A

D

D

A

A

G

A

R

E

P

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

W

L

T

T

H
|
H

Y

T

S

S

V

V

A

A

V

L

R

R

D

D

A

A

A

C

S

A

Q

E

L

L

A

S

A

A

P

P

V

L

L

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

K

A

R
|
R

E

E

S

E

F

F

R
|
R

Q

R

H

H

S

S

V

Y

L

L

S

S

D

P

I

I

V

A

T

T

G

G

V

V

I

I

A

V

G

G

L

L

G

G

V

I

D

Q

G

G

Y

Y

L

L

A

A

L

L

R

R

W

Y

M

L

A

A

E

E

H

H

active site: P9 (= P9), N10 (= N10), Y19 (= Y22), N70 (= N73), G73 (≠ A76), E94 (= E97), H96 (= H99), R103 (= R106)
binding (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid: N10 (= N10), R13 (= R13), Y19 (= Y22), N70 (= N73), G72 (= G75), G73 (≠ A76), H76 (= H79), H96 (= H99), I97 (= I100), S98 (= S101), R107 (= R110)

3n8nA Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 6 (see paper)
60% identity, 98% coverage: 1:141/144 of query aligns to 1:137/137 of 3n8nA

query
sites
3n8nA

M

L

K

I

V

V

L

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

R

R

L

L

G

G

T

R

R

R

E

E

P

P

S

G

V

-

Y

-

G

-

S

-

T

T

S

T

Y

H

S

D

E

E

L

L

V

V

G

A

R

L

C

I

E

E

R

R

E

E

G

A

A

A

A

E

L

L

G

G

L

L

E

K

V

A

D

V

V

V

R

R

Q

Q

T

S

N

D

H

S

E

E

G

A

E

Q

L

L

V

L

E

D

W

W

L

I

H

H

E

Q

A

A

D

D

A

A

G

A

R

E

P

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

W

L

T

T

H

H

Y

T

S

S

V

V

A

A

V

L

R

R

D

D

A

A

A

C

S

A

Q

E

L

L

A

S

A

A

P

P

V

L

L

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

K

A

R
|
R

E

E

S

E

F

F

R
|
R

Q

R

H

H

S

S

V

Y

L

L

S

S

D

P

I

I

V

A

T

T

G

G

V

V

I

I

A

V

G

G

L

L

G

G

V

I

D

Q

G

G

Y

Y

L

L

A

A

L

L

R

R

W

Y

M

L

A

A

E

E

H

H

active site: P9 (= P9), N10 (= N10), N69 (= N73), G72 (≠ A76), E93 (= E97), H95 (= H99), R102 (= R106)
binding (1R,4R,5R)-3-(tert-butylcarbamoyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid: N69 (= N73), G71 (= G75), G72 (≠ A76), H95 (= H99), I96 (= I100), S97 (= S101), R106 (= R110)

1h0rA Type ii dehydroquinase from mycobacterium tuberculosis complexed with 2,3-anhydro-quinic acid
60% identity, 98% coverage: 1:141/144 of query aligns to 2:138/139 of 1h0rA

query
sites
1h0rA

M

L

K

I

V

V

L

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

R

R

L

L

G

G

T

-

R

-

E

-

P

-

S

R

V

V

Y
|
Y

G

G

S

G

T

T

S

T

Y

H

S

D

E

E

L

L

V

V

G

A

R

L

C

I

E

E

R

R

E

E

G

A

A

A

A

E

L

L

G

G

L

L

E

K

V

A

D

V

V

V

R

R

Q

Q

T

S

N

D

H

S

E

E

G

A

E

Q

L

L

V

L

E

D

W

W

L

I

H

H

E

Q

A

A

D

D

A

A

G

A

R

E

P

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

W

L

T

T

H
|
H

Y

T

S

S

V

V

A

A

V

L

R

R

D

D

A

A

A

C

S

A

Q

E

L

L

A

S

A

A

P

P

V

L

L

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

K

A

R
|
R

E

E

S

E

F

F

R
|
R

Q

R

H

H

S

S

V

Y

L

L

S

S

D

P

I

I

V

A

T

T

G

G

V

V

I

I

A

V

G

G

L

L

G

G

V

I

D

Q

G

G

Y

Y

L

L

A

A

L

L

R

R

W

Y

M

L

A

A

E

E

H

H

active site: P10 (= P9), N11 (= N10), Y19 (= Y22), N70 (= N73), G73 (≠ A76), E94 (= E97), H96 (= H99), R103 (= R106)
binding 2,3 -anhydro-quinic acid: Y19 (= Y22), N70 (= N73), G72 (= G75), G73 (≠ A76), H76 (= H79), H96 (= H99), I97 (= I100), S98 (= S101), R107 (= R110)

4ciyA Crystal structure of mycobacterium tuberculosis type 2 dehydroquinase in complex with (1r,4r,5r)-1,4,5-trihydroxy-3-((1r)-1-hydroxy-2- phenyl)ethylcyclohex-2-en-1-carboxylic acid (see paper)
60% identity, 98% coverage: 1:141/144 of query aligns to 1:136/136 of 4ciyA

query
sites
4ciyA

M

L

K

I

V

V

L

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

R

R

L

L

G

G

T

R

R

-

E

-

P

-

S

-

V

-

Y
|
Y

G

G

S

G

T

T

S

T

Y

H

S

D

E

E

L

L

V

V

G

A

R

L

C

I

E

E

R

R

E

E

G

A

A

A

A

E

L

L

G

G

L

L

E

K

V

A

D

V

V

V

R

R

Q

Q

T

S

N

D

H

S

E

E

G

A

E

Q

L

L

V

L

E

D

W

W

L

I

H

H

E

Q

A

A

D

D

A

A

G

A

R

E

P

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

W

L

T

T

H
|
H

Y

T

S

S

V

V

A

A

V

L

R

R

D

D

A

A

A

C

S

A

Q

E

L

L

A

S

A

A

P

P

V

L

L

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

K

A

R
|
R

E

E

S

E

F

F

R
|
R

Q

R

H

H

S

S

V

Y

L

L

S

S

D

P

I

I

V

A

T

T

G

G

V

V

I

I

A

V

G

G

L

L

G

G

V

I

D

Q

G

G

Y

Y

L

L

A

A

L

L

R

R

W

Y

M

L

A

A

E

E

H

H

active site: P9 (= P9), N10 (= N10), Y17 (= Y22), N68 (= N73), G71 (≠ A76), E92 (= E97), H94 (= H99), R101 (= R106)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-[(1R)-1-hydroxy-2-phenyl]ethylcyclohex-2-ene-1-carboxylic acid: N10 (= N10), Y17 (= Y22), N68 (= N73), G70 (= G75), G71 (≠ A76), H74 (= H79), H94 (= H99), I95 (= I100), S96 (= S101), R105 (= R110)

4civA Crystal structure of mycobacterium tuberculosis type 2 dehydroquinase in complex with (1r,4r,5r)-1,4,5-trihydroxy-3-hydroxymethylcyclohex- 2-ene-1-carboxylic acid (see paper)
60% identity, 98% coverage: 1:141/144 of query aligns to 1:136/137 of 4civA

query
sites
4civA

M

L

K

I

V

V

L

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

R

R

L

L

G

G

T

R

R
|
R

E

-

P

-

S

-

V

-

Y

-

G

G

S

G

T

T

S

T

Y

H

S

D

E

E

L

L

V

V

G

A

R

L

C

I

E

E

R

R

E

E

G

A

A

A

A

E

L

L

G

G

L

L

E

K

V

A

D

V

V

V

R

R

Q

Q

T

S

N

D

H

S

E

E

G

A

E

Q

L

L

V

L

E

D

W

W

L

I

H

H

E

Q

A

A

D

D

A

A

G

A

R

E

P

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

W

L

T

T

H

H

Y

T

S

S

V

V

A

A

V

L

R

R

D

D

A

A

A

C

S

A

Q

E

L

L

A

S

A

A

P

P

V

L

L

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

K

A

R
|
R

E

E

S

E

F

F

R
|
R

Q

R

H

H

S

S

V

Y

L

L

S

S

D

P

I

I

V

A

T

T

G

G

V

V

I

I

A

V

G

G

L

L

G

G

V

I

D

Q

G

G

Y

Y

L

L

A

A

L

L

R

R

W

Y

M

L

A

A

E

E

H

H

active site: P9 (= P9), N10 (= N10), R17 (= R17), N68 (= N73), G71 (≠ A76), E92 (= E97), H94 (= H99), R101 (= R106)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-hydroxymethylcyclohex-2-ene-1-carboxylic acid: R17 (= R17), G70 (= G75), G71 (≠ A76), H94 (= H99), I95 (= I100), S96 (= S101), R105 (= R110)

4v0sA Crystal structure of mycobacterium tuberculosis type ii dehydroquinase d88n mutant inhibited by a 3-dehydroquinic acid derivative
59% identity, 98% coverage: 1:141/144 of query aligns to 3:137/140 of 4v0sA

query
sites
4v0sA

M

L

K

I

V

V

L
x
N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

R

R

L
|
L

G

G

T

R

R
|
R

E

E

P

P

S

A

V

V

Y
|
Y

G

G

S

G

T

T

S

T

Y

H

S

D

E

E

L

L

V

V

G

A

R

L

C

I

E

E

R

R

E

E

G

A

A

A

A

E

L

L

G

G

L

L

E

K

V

A

D
x
V

V

V

R
|
R

Q

Q

T

S

N

D

H

S

E

E

G

A

E

Q

L

L

V

L

E

D

W
|
W

L

I

H

H

E
x
Q

A

A

D

D

A

A

G

A

R

E

P

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

W

L

T

T

H

H

Y

T

S

S

V

V

A

A

V

L

R
|
R

D
x
N

A

A

A

C

S

A

Q

E

L

L

A

S

A

A

P

P

V

L

L

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

K

A

R

-

E

-

S

-

F

-

R

-

Q

-

H

H

S

S

V

Y

L

L

S

S

D

P

I

I

V

A

T

T

G

G

V

V

I

I

A

V

G

G

L

L

G

G

V

I

D

Q

G

G

Y

Y

L

L

A

A

L

L

R

R

W

Y

M

L

A

A

E

E

H

H

active site: P11 (= P9), N12 (= N10), R19 (= R17), Y24 (= Y22), N75 (= N73), G78 (≠ A76), E99 (= E97), H101 (= H99)
binding (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N6 (≠ L4), N12 (= N10), L16 (= L14), R19 (= R17), Y24 (= Y22), V48 (≠ D46), R50 (= R48), W61 (= W59), Q64 (≠ E62), N75 (= N73), G77 (= G75), G78 (≠ A76), H101 (= H99), I102 (= I100), S103 (= S101)
binding 3,4-dihydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methyl]benzoic acid: R87 (= R85), N88 (≠ D86)

1h0sA 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with 3-hydroxyimino-quinic acid
59% identity, 98% coverage: 1:141/144 of query aligns to 2:136/137 of 1h0sA

query
sites
1h0sA

M

L

K

I

V

V

L

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

R

R

L

L

G

G

T

R

R
|
R

E

-

P

-

S

-

V

-

Y

-

G

-

S

G

T

T

S

T

Y

H

S

D

E

E

L

L

V

V

G

A

R

L

C

I

E

E

R

R

E

E

G

A

A

A

A

E

L

L

G

G

L

L

E

K

V

A

D

V

V

V

R

R

Q

Q

T

S

N

D

H

S

E

E

G

A

E

Q

L

L

V

L

E

D

W

W

L

I

H

H

E

Q

A

A

D

D

A

A

G

A

R

E

P

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

W

L

T

T

H
|
H

Y

T

S

S

V

V

A

A

V

L

R

R

D

D

A

A

A

C

S

A

Q

E

L

L

A

S

A

A

P

P

V

L

L

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

K

A

R
|
R

E

E

S

E

F

F

R
|
R

Q

R

H

H

S

S

V

Y

L

L

S

S

D

P

I

I

V

A

T

T

G

G

V

V

I

I

A

V

G

G

L

L

G

G

V

I

D

Q

G

G

Y

Y

L

L

A

A

L

L

R

R

W

Y

M

L

A

A

E

E

H

H

active site: P10 (= P9), N11 (= N10), R18 (= R17), N68 (= N73), G71 (≠ A76), E92 (= E97), H94 (= H99), R101 (= R106)
binding 3-hydroxyimino quinic acid: N68 (= N73), G70 (= G75), G71 (≠ A76), H74 (= H79), H94 (= H99), I95 (= I100), S96 (= S101), R105 (= R110)

Query Sequence

>WP_089301129.1 NCBI__GCF_900188115.1:WP_089301129.1
MKVLVLNGPNLNRLGTREPSVYGSTSYSELVGRCEREGAALGLEVDVRQTNHEGELVEWL
HEAADAGRPVVLNAGAWTHYSVAVRDAASQLAAPVLELHISNVHKRESFRQHSVLSDIVT
GVIAGLGVDGYLLALRWMAEHGEQ

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