SitesBLAST

5ydbA Crystal structure of the complex of type ii dehydroquinate dehydratase from acinetobacter baumannii with dehydroquinic acid at 1.76 angstrom resolution
44% identity, 96% coverage: 3:145/149 of query aligns to 3:144/145 of 5ydbA

query
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5ydbA

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active site: P9 (≠ V9), N10 (= N10), R17 (= R17), Y22 (= Y22), N74 (= N75), A77 (= A78), E98 (= E99), H100 (= H101), R107 (= R108)
binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: N74 (= N75), A76 (≠ G77), A77 (= A78), H80 (= H81), H100 (= H101), L101 (≠ M102), S102 (= S103), R111 (= R112)

5b6pB Structure of the dodecameric type-ii dehydrogenate dehydratase from acinetobacter baumannii at 2.00 a resolution (see paper)
44% identity, 96% coverage: 3:145/149 of query aligns to 3:144/145 of 5b6pB

query
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5b6pB

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active site: P9 (≠ V9), N10 (= N10), R17 (= R17), Y22 (= Y22), N74 (= N75), A77 (= A78), E98 (= E99), H100 (= H101), R107 (= R108)
binding sulfate ion: N74 (= N75), H100 (= H101), L101 (≠ M102), S102 (= S103)

Q48255 3-dehydroquinate dehydratase; 3-dehydroquinase; Type II DHQase; EC 4.2.1.10 from Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacter pylori) (see paper)
45% identity, 95% coverage: 1:141/149 of query aligns to 1:142/167 of Q48255

query
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Q48255

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N76 (= N75) binding substrate
H82 (= H81) binding substrate
D89 (= D88) binding substrate
R113 (= R112) binding substrate

4b6rA Structure of helicobacter pylori type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
45% identity, 95% coverage: 1:141/149 of query aligns to 1:142/157 of 4b6rA

query
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4b6rA

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active site: P9 (≠ V9), N10 (= N10), R17 (= R17), Y22 (= Y22), N76 (= N75), A79 (= A78), E100 (= E99), H102 (= H101), R109 (= R108)
binding (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: Y22 (= Y22), N76 (= N75), G78 (= G77), A79 (= A78), H82 (= H81), D89 (= D88), L93 (≠ M92), H102 (= H101), L103 (≠ M102), T104 (≠ S103), R113 (= R112)

4b6sA Structure of helicobacter pylori type ii dehydroquinase inhibited by (2s)-2-perfluorobenzyl-3-dehydroquinic acid (see paper)
45% identity, 95% coverage: 1:141/149 of query aligns to 1:142/158 of 4b6sA

query
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4b6sA

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active site: P9 (≠ V9), N10 (= N10), R17 (= R17), Y22 (= Y22), N76 (= N75), A79 (= A78), E100 (= E99), H102 (= H101), R109 (= R108)
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 (≠ F14), Y22 (= Y22), N76 (= N75), G78 (= G77), A79 (= A78), H82 (= H81), H102 (= H101), L103 (≠ M102), T104 (≠ S103), R113 (= R112)

2xb9A Structure of helicobacter pylori type ii dehydroquinase in complex with inhibitor compound (2r)-2-(4-methoxybenzyl)-3-dehydroquinic acid (see paper)
45% identity, 95% coverage: 1:141/149 of query aligns to 1:142/158 of 2xb9A

query
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2xb9A

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active site: P9 (≠ V9), N10 (= N10), R17 (= R17), Y22 (= Y22), N76 (= N75), A79 (= A78), E100 (= E99), H102 (= H101), R109 (= R108)
binding (1r,2r,4s,5r)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid: N10 (= N10), Y22 (= Y22), N76 (= N75), A79 (= A78), H82 (= H81), H102 (= H101), L103 (≠ M102), T104 (≠ S103), R113 (= R112)

1j2yA Crystal structure of the type ii 3-dehydroquinase (see paper)
45% identity, 95% coverage: 1:141/149 of query aligns to 1:142/158 of 1j2yA

query
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1j2yA

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active site: P9 (≠ V9), N10 (= N10), R17 (= R17), Y22 (= Y22), N76 (= N75), A79 (= A78), E100 (= E99), H102 (= H101), R109 (= R108)
binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: Y22 (= Y22), N76 (= N75), G78 (= G77), H82 (= H81), H102 (= H101), L103 (≠ M102), T104 (≠ S103), R113 (= R112)

2xdaA Structure of helicobacter pylori type ii dehydroquinase in complex with inhibitor compound (4r,6r,7s)-2-(2-cyclopropyl)ethyl-4,6,7- trihydroxy-4,5,6,7-tetrahydrobenzo(b)thiophene-4-carboxylic acid (see paper)
45% identity, 95% coverage: 1:141/149 of query aligns to 1:142/150 of 2xdaA

query
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2xdaA

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G

D

V

V

E

E

V

L

E

E

C

F

F

F

Q

Q

S

T

N

N

S

F

E

E

A

G

E

E

I

I

G

D

Q

K

I

I

H

Q

R

E

V

-

H

S

V

V

E

G

K

S

S

D

A

Y

D

E

G

G

I

I

L

I

I

I

N
|
N

P

P

G

G

A
|
A

W

F

T

S

H
|
H

Y

T

S

S

Y

I

A

A

L

I

R

A

D

D

A

A

L

I

E

M

M

L

L

A

T

G

I

K

P

P

V

V

V

I

E
|
E

V

V

H
|
H

M
x
L

S
x
T

N

N

I

I

H

Q

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

K

V

N

S

S

V

Y

I

T

A

G

P

A

V

A

A

C

K

G

G

G

Q

V

I

I

S

M

G

G

F

F

G

G

I

P

N

L

S

G

Y

Y

L

N

L

M

G

A

L

L

R

M

A

A

L

M

V

V

active site: P9 (≠ V9), N10 (= N10), R17 (= R17), Y22 (= Y22), N76 (= N75), A79 (= A78), E100 (= E99), H102 (= H101), R109 (= R108)
binding (4r,6r,7s)-2-(2-cyclopropylethyl)-4,6,7-trihydroxy-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid: N10 (= N10), L11 (= L11), M13 (= M13), Y22 (= Y22), N76 (= N75), A79 (= A78), H82 (= H81), H102 (= H101), L103 (≠ M102), T104 (≠ S103), R113 (= R112)

2xd9A Structure of helicobacter pylori type ii dehydroquinase in complex with inhibitor compound (4r,6r,7s)-4,6,7-trihydroxy-2-((e)-prop-1- enyl)-4,5,6,7-tetrahydrobenzo(b)thiophene-4-carboxylic acid (see paper)
45% identity, 95% coverage: 1:141/149 of query aligns to 1:142/153 of 2xd9A

query
sites
2xd9A

M

M

K

K

V

I

L

L

V

V

L

I

H

Q

G

G

V
x
P

N
|
N

L

L

N

N

M

M

F
x
L

G

G

K

H

R
|
R

P

D

S

P

G

R

L

L

Y
|
Y

G

G

N

M

W

V

T

T

L

L

K

D

E

Q

I

I

D

H

E

E

A

I

L

M

R

Q

E

T

L

F

G

V

R

K

E

Q

-

G

-

N

L

L

G

D

V

V

E

E

V

L

E

E

C

F

F

F

Q

Q

S

T

N

N

S

F

E

E

A

G

E

E

I

I

G

D

Q

K

I

I

H

Q

R

E

V

-

H

S

V

V

E

G

K

S

S

D

A

Y

D

E

G

G

I

I

L

I

I

I

N
|
N

P

P

G
|
G

A
|
A

W

F

T

S

H
|
H

Y

T

S

S

Y

I

A

A

L

I

R

A

D

D

A

A

L

I

E

M

M

L

L

A

T

G

I

K

P

P

V

V

V

I

E
|
E

V

V

H
|
H

M
x
L

S
x
T

N

N

I

I

H

Q

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

K

V

N

S

S

V

Y

I

T

A

G

P

A

V

A

A

C

K

G

G

G

Q

V

I

I

S

M

G

G

F

F

G

G

I

P

N

L

S

G

Y

Y

L

N

L

M

G

A

L

L

R

M

A

A

L

M

V

V

active site: P9 (≠ V9), N10 (= N10), R17 (= R17), Y22 (= Y22), N76 (= N75), A79 (= A78), E100 (= E99), H102 (= H101), R109 (= R108)
binding (4r,6r,7s)-4,6,7-trihydroxy-2-[(1e)-prop-1-en-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid: N10 (= N10), L14 (≠ F14), Y22 (= Y22), N76 (= N75), G78 (= G77), A79 (= A78), H82 (= H81), H102 (= H101), L103 (≠ M102), T104 (≠ S103), R113 (= R112)

2wksA Structure of helicobacter pylori type ii dehydroquinase with a new carbasugar-thiophene inhibitor. (see paper)
45% identity, 95% coverage: 1:141/149 of query aligns to 1:142/153 of 2wksA

query
sites
2wksA

M

M

K

K

V

I

L

L

V

V

L

I

H

Q

G

G

V
x
P

N
|
N

L
|
L

N

N

M

M

F

L

G

G

K

H

R
|
R

P

D

S

P

G

R

L

L

Y
|
Y

G

G

N

M

W

V

T

T

L

L

K

D

E

Q

I

I

D

H

E

E

A

I

L

M

R

Q

E

T

L

F

G

V

R

K

E

Q

-

G

-

N

L

L

G

D

V

V

E

E

V

L

E

E

C

F

F

F

Q

Q

S

T

N

N

S

F

E

E

A

G

E

E

I

I

G

D

Q

K

I

I

H

Q

R

E

V

-

H

S

V

V

E

G

K

S

S

D

A

Y

D

E

G

G

I

I

L

I

I

I

N
|
N

P

P

G
|
G

A
|
A

W

F

T

S

H
|
H

Y

T

S

S

Y

I

A

A

L

I

R

A

D

D

A

A

L

I

E

M

M

L

L

A

T

G

I

K

P

P

V

V

V

I

E
|
E

V

V

H
|
H

M
x
L

S
x
T

N

N

I

I

H

Q

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

K

V

N

S

S

V

Y

I

T

A

G

P

A

V

A

A

C

K

G

G

G

Q

V

I

I

S

M

G

G

F

F

G

G

I

P

N

L

S

G

Y

Y

L

N

L

M

G

A

L

L

R

M

A

A

L

M

V

V

active site: P9 (≠ V9), N10 (= N10), R17 (= R17), Y22 (= Y22), N76 (= N75), A79 (= A78), E100 (= E99), H102 (= H101), R109 (= R108)
binding (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid: L11 (= L11), Y22 (= Y22), N76 (= N75), G78 (= G77), A79 (= A78), H82 (= H81), H102 (= H101), L103 (≠ M102), T104 (≠ S103), R113 (= R112)

2c4wA Type ii dehydroquinase from h. Pylori in complex with ah9095 (see paper)
45% identity, 95% coverage: 1:141/149 of query aligns to 10:151/168 of 2c4wA

query
sites
2c4wA

M

M

K

K

V

I

L

L

V

V

L

I

H

Q

G

G

V
x
P

N
|
N

L
|
L

N

N

M

M

F
x
L

G

G

K

H

R
|
R

P
x
D

S

P

G

R

L

L

Y
|
Y

G

G

N

M

W

V

T

T

L

L

K

D

E

Q

I

I

D

H

E

E

A

I

L

M

R

Q

E

T

L

F

G

V

R

K

E

Q

-

G

-

N

L

L

G

D

V

V

E

E

V

L

E

E

C

F

F

F

Q

Q

S

T

N

N

S

F

E

E

A

G

E

E

I

I

G

D

Q

K

I

I

H

Q

R

E

V

-

H

S

V

V

E

G

K

S

S

E

A

Y

D

E

G

G

I

I

L

I

I

I

N
|
N

P

P

G
|
G

A
|
A

W

F

T

S

H
|
H

Y

T

S

S

Y

I

A

A

L

I

R

A

D

D

A

A

L

I

E

M

M

L

L

A

T

G

I

K

P

P

V

V

V

I

E
|
E

V

V

H
|
H

M
x
L

S
x
T

N

N

I
|
I

H

Q

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

K

V

N

S

S

V

Y

I

T

A

G

P

A

V

A

A

C

K

G

G

G

Q

V

I

I

S

M

G

G

F

F

G

G

I

P

N

L

S

G

Y

Y

L

N

L

M

G

A

L

L

R

M

A

A

L

M

V

V

active site: P18 (≠ V9), N19 (= N10), R26 (= R17), Y31 (= Y22), N85 (= N75), A88 (= A78), E109 (= E99), H111 (= H101), R118 (= R108)
binding n-tetrazol-5-yl 9-oxo-9h-xanthene-2 sulphonamide: L20 (= L11), L23 (≠ F14), D27 (≠ P18), G87 (= G77), H91 (= H81), H111 (= H101), L112 (≠ M102), T113 (≠ S103), I115 (= I105), R122 (= R112)

3n8kM Type ii dehydroquinase from mycobacterium tuberculosis complexed with citrazinic acid (see paper)
42% identity, 94% coverage: 5:144/149 of query aligns to 14:151/151 of 3n8kM

query
sites
3n8kM

V

V

L

I

H

N

G

G

V
x
P

N
|
N

L

L

N

G

M

R

F

L

G

G

K

R

R
|
R

P

E

S

P

G

A

L

V

Y
|
Y

G

G

N

G

W

T

T

T

L

H

K

D

E

E

I

L

D

V

E

A

A

L

L

I

R

E

E

R

L

E

G

A

R

A

E

E

L

L

G

G

V

L

E

K

V

A

E

V

C

V

F

R

Q

Q

S

S

N

D

S

S

E

E

A

A

E

Q

I

L

G

D

Q

W

I

I

H

H

R

Q

V

A

H

-

V

-

E

A

K

D

S

A

A

A

D

E

G

P

I

V

L

I

I

L

N
|
N

P

A

G
|
G

A
x
G

W

L

T

T

H
|
H

Y

T

S

S

Y

V

A

A

L

L

R

R

D

D

A

A

L

C

E

A

M

E

L

L

T

S

I

A

P

P

V

L

V

I

E
|
E

V

V

H
|
H

M
x
I

S
|
S

N

N

I

V

H

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

V

H

S

S

V

Y

I

L

A

S

P

P

V

I

A

A

K

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

I

I

N

Q

S

G

Y

Y

L

L

G

A

L

L

R

R

A

Y

L

L

V

A

E

E

E

H

I

V

active site: P18 (≠ V9), N19 (= N10), N82 (= N75), G85 (≠ A78), E106 (= E99), H108 (= H101), R115 (= R108)
binding 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid: R26 (= R17), Y31 (= Y22), N82 (= N75), G84 (= G77), H88 (= H81), H108 (= H101), I109 (≠ M102), S110 (= S103), R119 (= R112)

4b6pA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-perfluorobenzyl-3-dehydroquinic acid (see paper)
42% identity, 94% coverage: 5:144/149 of query aligns to 5:142/142 of 4b6pA

query
sites
4b6pA

V

V

L

I

H

N

G

G

V
x
P

N
|
N

L

L

N

G

M

R

F
x
L

G

G

K

R

R
|
R

P

E

S

P

G

A

L

V

Y
|
Y

G

G

N

G

W

T

T

T

L

H

K

D

E

E

I

L

D

V

E

A

A

L

L

I

R

E

E

R

L

E

G

A

R

A

E

E

L

L

G

G

V

L

E

K

V

A

E

V

C

V

F

R

Q

Q

S

S

N

D

S

S

E

E

A

A

E

Q

I

L

G

D

Q

W

I

I

H

H

R

Q

V

A

H

-

V

-

E

A

K

D

S

A

A

A

D

E

G

P

I

V

L

I

I

L

N
|
N

P

A

G
|
G

A
x
G

W

L

T

T

H
|
H

Y

T

S

S

Y

V

A

A

L

L

R

R

D

D

A

A

L

C

E

A

M

E

L

L

T

S

I

A

P

P

V

L

V

I

E
|
E

V

V

H
|
H

M
x
I

S
|
S

N

N

I

V

H

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

V

H

S

S

V

Y

I

L

A

S

P

P

V

I

A

A

K

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

I

I

N

Q

S

G

Y

Y

L

L

G

A

L

L

R

R

A

Y

L

L

V

A

E

E

E

H

I

V

active site: P9 (≠ V9), N10 (= N10), R17 (= R17), Y22 (= Y22), N73 (= N75), G76 (≠ A78), E97 (= E99), H99 (= H101), R106 (= R108)
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 (≠ F14), R17 (= R17), Y22 (= Y22), N73 (= N75), G75 (= G77), G76 (≠ A78), H79 (= H81), H99 (= H101), I100 (≠ M102), S101 (= S103), R110 (= R112)

3n76A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with compound 5 (see paper)
42% identity, 94% coverage: 5:144/149 of query aligns to 6:143/143 of 3n76A

query
sites
3n76A

V

V

L

I

H

N

G

G

V
x
P

N
|
N

L

L

N

G

M
x
R

F

L

G

G

K

R

R
|
R

P

E

S

P

G

A

L

V

Y
|
Y

G

G

N

G

W

T

T

T

L

H

K

D

E

E

I

L

D

V

E

A

A

L

L

I

R

E

E

R

L

E

G

A

R

A

E

E

L

L

G

G

V

L

E

K

V

A

E

V

C

V

F

R

Q

Q

S

S

N

D

S

S

E

E

A

A

E

Q

I

L

G

D

Q

W

I

I

H

H

R

Q

V

A

H

-

V

-

E

A

K

D

S

A

A

A

D

E

G

P

I

V

L

I

I

L

N
|
N

P

A

G
|
G

A
x
G

W

L

T

T

H
|
H

Y

T

S

S

Y

V

A

A

L

L

R

R

D

D

A

A

L

C

E

A

M

E

L

L

T

S

I

A

P

P

V

L

V

I

E
|
E

V

V

H
|
H

M
x
I

S
|
S

N

N

I

V

H

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

V

H

S

S

V

Y

I

L

A

S

P

P

V

I

A

A

K

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

I

I

N

Q

S

G

Y

Y

L

L

G

A

L

L

R

R

A

Y

L

L

V

A

E

E

E

H

I

V

active site: P10 (≠ V9), N11 (= N10), R18 (= R17), Y23 (= Y22), N74 (= N75), G77 (≠ A78), E98 (= E99), H100 (= H101), R107 (= R108)
binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N11 (= N10), R14 (≠ M13), R18 (= R17), Y23 (= Y22), N74 (= N75), G76 (= G77), G77 (≠ A78), H80 (= H81), H100 (= H101), I101 (≠ M102), S102 (= S103), R111 (= R112)

4b6oA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
43% identity, 94% coverage: 3:142/149 of query aligns to 4:141/142 of 4b6oA

query
sites
4b6oA

V

V

L

N

V

V

L

I

H

N

G

G

V
x
P

N
|
N

L

L

N

G

M

R

F

L

G

G

K

R

R
|
R

P

E

S

P

G

A

L

V

Y
|
Y

G

G

N

G

W

T

T

T

L

H

K

D

E

E

I

L

D

V

E

A

A

L

L

I

R

E

E

R

L

E

G

A

R

A

E

E

L

L

G

G

V

L

E

K

V

A

E

V

C

V

F

R

Q

Q

S

S

N

D

S

S

E

E

A

A

E

Q

I

L

G

D

Q

W

I

I

H

H

R

Q

V

A

H

-

V

-

E

A

K

D

S

A

A

A

D

E

G

P

I

V

L

I

I

L

N
|
N

P

A

G
|
G

A
x
G

W

L

T

T

H
|
H

Y

T

S

S

Y

V

A

A

L

L

R

R

D

D

A

A

L

C

E

A

M

E

L

L

T

S

I

A

P

P

V

L

V

I

E
|
E

V

V

H
|
H

M
x
I

S
|
S

N

N

I

V

H

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

V

H

S

S

V

Y

I

L

A

S

P

P

V

I

A

A

K

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

I

I

N

Q

S

G

Y

Y

L

L

G

A

L

L

R

R

A

Y

L

L

V

A

E

E

active site: P10 (≠ V9), N11 (= N10), R18 (= R17), Y23 (= Y22), N74 (= N75), G77 (≠ A78), E98 (= E99), H100 (= H101), R107 (= R108)
binding (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N11 (= N10), N74 (= N75), G76 (= G77), G77 (≠ A78), H80 (= H81), H100 (= H101), I101 (≠ M102), S102 (= S103), R111 (= R112)

3n59C Type ii dehydroquinase from mycobacterium tuberculosis complexed with 3-dehydroshikimate (see paper)
43% identity, 94% coverage: 3:142/149 of query aligns to 4:141/142 of 3n59C

query
sites
3n59C

V

V

L

N

V

V

L

I

H

N

G

G

V
x
P

N
|
N

L

L

N

G

M

R

F

L

G

G

K

R

R
|
R

P

E

S

P

G

A

L

V

Y
|
Y

G

G

N

G

W

T

T

T

L

H

K

D

E

E

I

L

D

V

E

A

A

L

L

I

R

E

E

R

L

E

G

A

R

A

E

E

L

L

G

G

V

L

E

K

V

A

E

V

C

V

F

R

Q

Q

S

S

N

D

S

S

E

E

A

A

E

Q

I

L

G

D

Q

W

I

I

H

H

R

Q

V

A

H

-

V

-

E

A

K

D

S

A

A

A

D

E

G

P

I

V

L

I

I

L

N
|
N

P

A

G
|
G

A
x
G

W

L

T

T

H
|
H

Y

T

S

S

Y

V

A

A

L

L

R

R

D

D

A

A

L

C

E

A

M

E

L

L

T

S

I

A

P

P

V

L

V

I

E
|
E

V

V

H
|
H

M
x
I

S
|
S

N

N

I

V

H

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

V

H

S

S

V

Y

I

L

A

S

P

P

V

I

A

A

K

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

I

I

N

Q

S

G

Y

Y

L

L

G

A

L

L

R

R

A

Y

L

L

V

A

E

E

active site: P10 (≠ V9), N11 (= N10), R18 (= R17), N74 (= N75), G77 (≠ A78), E98 (= E99), H100 (= H101), R107 (= R108)
binding (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid: R18 (= R17), Y23 (= Y22), G76 (= G77), G77 (≠ A78), H80 (= H81), H100 (= H101), I101 (≠ M102), S102 (= S103), R111 (= R112)

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)
43% identity, 93% coverage: 5:142/149 of query aligns to 5:140/141 of 4kiwA

query
sites
4kiwA

V

V

L

I

H

N

G

G

V
x
P

N
|
N

L
|
L

N

G

M
x
R

F
x
L

G

G

K

R

R
|
R

P

E

S

P

G

A

L

V

Y
|
Y

G

G

N

G

W

T

T

T

L

H

K

D

E

E

I

L

D

V

E

A

A

L

L

I

R

E

E

R

L

E

G

A

R

A

E

E

L

L

G

G

V

L

E

K

V

A

E

V

C

V

F

R

Q

Q

S

S

N

D

S

S

E

E

A

A

E

Q

I

L

G

D

Q

W

I

I

H

H

R

Q

V

A

H

-

V

-

E

A

K

D

S

A

A

A

D

E

G

P

I

V

L

I

I

L

N
|
N

P

A

G
|
G

A
x
G

W

L

T

T

H
|
H

Y

T

S

S

Y

V

A

A

L

L

R

R

D

D

A

A

L

C

E

A

M

E

L

L

T

S

I

A

P

P

V

L

V

I

E
|
E

V

V

H
|
H

M
x
I

S
|
S

N

N

I
x
V

H

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

V

H

S

S

V

Y

I

L

A

S

P

P

V

I

A

A

K

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

I

I

N

Q

S

G

Y

Y

L

L

G

A

L

L

R

R

A

Y

L

L

V

A

E

E

active site: P9 (≠ V9), N10 (= N10), R17 (= R17), Y22 (= Y22), N73 (= N75), G76 (≠ A78), E97 (= E99), H99 (= H101), R106 (= R108)
binding 5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid: N10 (= N10), L11 (= L11), R13 (≠ M13), L14 (≠ F14), Y22 (= Y22), N73 (= N75), G75 (= G77), G76 (≠ A78), H79 (= H81), H99 (= H101), I100 (≠ M102), S101 (= S103), V103 (≠ I105), R110 (= R112)

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)
43% identity, 93% coverage: 5:142/149 of query aligns to 5:140/141 of 4kiuA

query
sites
4kiuA

V

V

L

I

H

N

G

G

V
x
P

N
|
N

L

L

N

G

M
x
R

F
x
L

G

G

K

R

R
|
R

P
x
E

S

P

G

A

L

V

Y
|
Y

G

G

N

G

W

T

T

T

L

H

K

D

E

E

I

L

D

V

E

A

A

L

L

I

R

E

E

R

L

E

G

A

R

A

E

E

L

L

G

G

V

L

E

K

V

A

E

V

C

V

F

R

Q

Q

S

S

N

D

S

S

E

E

A

A

E

Q

I

L

G

D

Q

W

I

I

H

H

R

Q

V

A

H

-

V

-

E

A

K

D

S

A

A

A

D

E

G

P

I

V

L

I

I

L

N
|
N

P

A

G
|
G

A
x
G

W

L

T

T

H
|
H

Y

T

S

S

Y

V

A

A

L

L

R

R

D

D

A

A

L

C

E

A

M

E

L

L

T

S

I

A

P

P

V

L

V

I

E
|
E

V

V

H
|
H

M
x
I

S
|
S

N

N

I

V

H

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

V

H

S

S

V

Y

I

L

A

S

P

P

V

I

A

A

K

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

I

I

N

Q

S

G

Y

Y

L

L

G

A

L

L

R

R

A

Y

L

L

V

A

E

E

active site: P9 (≠ V9), N10 (= N10), R17 (= R17), Y22 (= Y22), N73 (= N75), G76 (≠ A78), E97 (= E99), H99 (= H101), R106 (= R108)
binding 5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid: N10 (= N10), R13 (≠ M13), L14 (≠ F14), E18 (≠ P18), Y22 (= Y22), G75 (= G77), H79 (= H81), H99 (= H101), I100 (≠ M102), S101 (= S103), R110 (= R112)

Query Sequence

>WP_093394299.1 NCBI__GCF_900114975.1:WP_093394299.1
MKVLVLHGVNLNMFGKRPSGLYGNWTLKEIDEALRELGRELGVEVECFQSNSEAEIIGQI
HRVHVEKSADGILINPGAWTHYSYALRDALEMLTIPVVEVHMSNIHAREPFRHVSVIAPV
AKGQISGFGINSYLLGLRALVEEIRKTGS

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