SitesBLAST

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)
48% identity, 98% coverage: 1:137/140 of query aligns to 1:142/167 of Q48255

query
sites
Q48255

M

M

R

K

I

I

Q

L

I

V

I

I

N

Q

G

G

P

P

N

N

I

L

N

N

L

M

L

L

G

G

K

H

R

R

E

D

P

P

S

R

I

L

Y

Y

G

G

S

M

V

V

T

T

F

L

E

-

D

D

Y

Q

L

I

A

H

E

E

L

I

R

M

K

Q

R

T

Y

F

A

V

-

K

-

Q

-

G

-

N

-

L

D

D

L

V

E

E

I

L

D

E

Y

F

F

F

Q

Q

S

T

N

N

I

F

E

E

G

G

E

E

M

I

I

I

D

D

C

K

I

I

Q

Q

Q

E

-

S

V

V

G

G

F

S

E

D

V

Y

D

E

G

G

I

I

L

I

N
|
N

A

P

G

G

A

A

Y

F

T

S

H
|
H

T

T

S

S

I

I

A

A

L

I

Q

A

D
|
D

A

A

I

I

R

M

S

L

V

A

T

G

S

K

P

P

V

V

I

I

E

E

V

V

H

H

I

L

S

T

N

N

V

I

H

Q

S

A

R

R

E

E

S

E

F

F

R
|
R

H

K

V

N

S

S

M

Y

I

T

A

G

C

A

A

A

C

C

K

G

G

G

V

V

I

I

C

M

G

G

F

F

G

G

L

P

N

L

S

G

Y

Y

R

N

L

M

A

A

L

L

E

M

A

A

L

M

L

V

N76 (= N71) binding
H82 (= H77) binding
D89 (= D84) binding
R113 (= R108) binding

4b6rA Structure of helicobacter pylori type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
48% identity, 98% coverage: 1:137/140 of query aligns to 1:142/157 of 4b6rA

query
sites
4b6rA

M

M

R

K

I

I

Q

L

I

V

I

I

N

Q

G

G

P
|
P

N
|
N

I

L

N

N

L

M

L

L

G

G

K

H

R
|
R

E

D

P

P

S

R

I

L

Y
|
Y

G

G

S

M

V

V

T

T

F

L

E

-

D

D

Y

Q

L

I

A

H

E

E

L

I

R

M

K

Q

R

T

Y

F

A

V

-

K

-

Q

-

G

-

N

-

L

D

D

L

V

E

E

I

L

D

E

Y

F

F

F

Q

Q

S

T

N

N

I

F

E

E

G

G

E

E

M

I

I

I

D

D

C

K

I

I

Q

Q

Q

E

-

S

V

V

G

G

F

S

E

D

V

Y

D

E

G

G

I

I

L

I

N
|
N

A

P

G
|
G

A
|
A

Y

F

T

S

H
|
H

T

T

S

S

I

I

A

A

L

I

Q

A

D
|
D

A

A

I

I

R

M

S
x
L

V

A

T

G

S

K

P

P

V

V

I

I

E
|
E

V

V

H
|
H

I
x
L

S
x
T

N

N

V

I

H

Q

S

A

R
|
R

E

E

S

E

F

F

R
|
R

H

K

V

N

S

S

M

Y

I

T

A

G

C

A

A

A

C

C

K

G

G

G

V

V

I

I

C

M

G

G

F

F

G

G

L

P

N

L

S

G

Y

Y

R

N

L

M

A

A

L

L

E

M

A

A

L

M

L

V

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N76 (= N71), A79 (= A74), E100 (= E95), H102 (= H97), R109 (= R104)
binding (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: Y22 (= Y22), N76 (= N71), G78 (= G73), A79 (= A74), H82 (= H77), D89 (= D84), L93 (≠ S88), H102 (= H97), L103 (≠ I98), T104 (≠ S99), R113 (= R108)

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)
48% identity, 98% coverage: 1:137/140 of query aligns to 1:142/150 of 2xdaA

query
sites
2xdaA

M

M

R

K

I

I

Q

L

I

V

I

I

N

Q

G

G

P
|
P

N
|
N

I
x
L

N

N

L
x
M

L

L

G

G

K

H

R
|
R

E

D

P

P

S

R

I

L

Y
|
Y

G

G

S

M

V

V

T

T

F

L

E

-

D

D

Y

Q

L

I

A

H

E

E

L

I

R

M

K

Q

R

T

Y

F

A

V

-

K

-

Q

-

G

-

N

-

L

D

D

L

V

E

E

I

L

D

E

Y

F

F

F

Q

Q

S

T

N

N

I

F

E

E

G

G

E

E

M

I

I

I

D

D

C

K

I

I

Q

Q

Q

E

-

S

V

V

G

G

F

S

E

D

V

Y

D

E

G

G

I

I

L

I

N
|
N

A

P

G

G

A
|
A

Y

F

T

S

H
|
H

T

T

S

S

I

I

A

A

L

I

Q

A

D

D

A

A

I

I

R

M

S

L

V

A

T

G

S

K

P

P

V

V

I

I

E
|
E

V

V

H
|
H

I
x
L

S
x
T

N

N

V

I

H

Q

S

A

R
|
R

E

E

S

E

F

F

R
|
R

H

K

V

N

S

S

M

Y

I

T

A

G

C

A

A

A

C

C

K

G

G

G

V

V

I

I

C

M

G

G

F

F

G

G

L

P

N

L

S

G

Y

Y

R

N

L

M

A

A

L

L

E

M

A

A

L

M

L

V

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N76 (= N71), A79 (= A74), E100 (= E95), H102 (= H97), R109 (= R104)
binding (4r,6r,7s)-2-(2-cyclopropylethyl)-4,6,7-trihydroxy-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid: N10 (= N10), L11 (≠ I11), M13 (≠ L13), Y22 (= Y22), N76 (= N71), A79 (= A74), H82 (= H77), H102 (= H97), L103 (≠ I98), T104 (≠ S99), R113 (= R108)

4b6sA Structure of helicobacter pylori type ii dehydroquinase inhibited by (2s)-2-perfluorobenzyl-3-dehydroquinic acid (see paper)
48% identity, 98% coverage: 1:137/140 of query aligns to 1:142/158 of 4b6sA

query
sites
4b6sA

M

M

R

K

I

I

Q

L

I

V

I

I

N

Q

G

G

P
|
P

N
|
N

I

L

N

N

L

M

L
|
L

G

G

K

H

R
|
R

E

D

P

P

S

R

I

L

Y
|
Y

G

G

S

M

V

V

T

T

F

L

E

-

D

D

Y

Q

L

I

A

H

E

E

L

I

R

M

K

Q

R

T

Y

F

A

V

-

K

-

Q

-

G

-

N

-

L

D

D

L

V

E

E

I

L

D

E

Y

F

F

F

Q

Q

S

T

N

N

I

F

E

E

G

G

E

E

M

I

I

I

D

D

C

K

I

I

Q

Q

Q

E

-

S

V

V

G

G

F

S

E

D

V

Y

D

E

G

G

I

I

L

I

N
|
N

A

P

G
|
G

A
|
A

Y

F

T

S

H
|
H

T

T

S

S

I

I

A

A

L

I

Q

A

D

D

A

A

I

I

R

M

S

L

V

A

T

G

S

K

P

P

V

V

I

I

E
|
E

V

V

H
|
H

I
x
L

S
x
T

N

N

V

I

H

Q

S

A

R
|
R

E

E

S

E

F

F

R
|
R

H

K

V

N

S

S

M

Y

I

T

A

G

C

A

A

A

C

C

K

G

G

G

V

V

I

I

C

M

G

G

F

F

G

G

L

P

N

L

S

G

Y

Y

R

N

L

M

A

A

L

L

E

M

A

A

L

M

L

V

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N76 (= N71), A79 (= A74), E100 (= E95), H102 (= H97), R109 (= R104)
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), Y22 (= Y22), N76 (= N71), G78 (= G73), A79 (= A74), H82 (= H77), H102 (= H97), L103 (≠ I98), T104 (≠ S99), R113 (= R108)

2xb9A Structure of helicobacter pylori type ii dehydroquinase in complex with inhibitor compound (2r)-2-(4-methoxybenzyl)-3-dehydroquinic acid (see paper)
48% identity, 98% coverage: 1:137/140 of query aligns to 1:142/158 of 2xb9A

query
sites
2xb9A

M

M

R

K

I

I

Q

L

I

V

I

I

N

Q

G

G

P
|
P

N
|
N

I

L

N

N

L

M

L

L

G

G

K

H

R
|
R

E

D

P

P

S

R

I

L

Y
|
Y

G

G

S

M

V

V

T

T

F

L

E

-

D

D

Y

Q

L

I

A

H

E

E

L

I

R

M

K

Q

R

T

Y

F

A

V

-

K

-

Q

-

G

-

N

-

L

D

D

L

V

E

E

I

L

D

E

Y

F

F

F

Q

Q

S

T

N

N

I

F

E

E

G

G

E

E

M

I

I

I

D

D

C

K

I

I

Q

Q

Q

E

-

S

V

V

G

G

F

S

E

D

V

Y

D

E

G

G

I

I

L

I

N
|
N

A

P

G

G

A
|
A

Y

F

T

S

H
|
H

T

T

S

S

I

I

A

A

L

I

Q

A

D

D

A

A

I

I

R

M

S

L

V

A

T

G

S

K

P

P

V

V

I

I

E
|
E

V

V

H
|
H

I
x
L

S
x
T

N

N

V

I

H

Q

S

A

R
|
R

E

E

S

E

F

F

R
|
R

H

K

V

N

S

S

M

Y

I

T

A

G

C

A

A

A

C

C

K

G

G

G

V

V

I

I

C

M

G

G

F

F

G

G

L

P

N

L

S

G

Y

Y

R

N

L

M

A

A

L

L

E

M

A

A

L

M

L

V

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N76 (= N71), A79 (= A74), E100 (= E95), H102 (= H97), R109 (= R104)
binding (1r,2r,4s,5r)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid: N10 (= N10), Y22 (= Y22), N76 (= N71), A79 (= A74), H82 (= H77), H102 (= H97), L103 (≠ I98), T104 (≠ S99), R113 (= R108)

1j2yA Crystal structure of the type ii 3-dehydroquinase (see paper)
48% identity, 98% coverage: 1:137/140 of query aligns to 1:142/158 of 1j2yA

query
sites
1j2yA

M

M

R

K

I

I

Q

L

I

V

I

I

N

Q

G

G

P
|
P

N
|
N

I

L

N

N

L

M

L

L

G

G

K

H

R
|
R

E

D

P

P

S

R

I

L

Y
|
Y

G

G

S

M

V

V

T

T

F

L

E

-

D

D

Y

Q

L

I

A

H

E

E

L

I

R

M

K

Q

R

T

Y

F

A

V

-

K

-

Q

-

G

-

N

-

L

D

D

L

V

E

E

I

L

D

E

Y

F

F

F

Q

Q

S

T

N

N

I

F

E

E

G

G

E

E

M

I

I

I

D

D

C

K

I

I

Q

Q

Q

E

-

S

V

V

G

G

F

S

E

D

V

Y

D

E

G

G

I

I

L

I

N
|
N

A

P

G
|
G

A
|
A

Y

F

T

S

H
|
H

T

T

S

S

I

I

A

A

L

I

Q

A

D

D

A

A

I

I

R

M

S

L

V

A

T

G

S

K

P

P

V

V

I

I

E
|
E

V

V

H
|
H

I
x
L

S
x
T

N

N

V

I

H

Q

S

A

R
|
R

E

E

S

E

F

F

R
|
R

H

K

V

N

S

S

M

Y

I

T

A

G

C

A

A

A

C

C

K

G

G

G

V

V

I

I

C

M

G

G

F

F

G

G

L

P

N

L

S

G

Y

Y

R

N

L

M

A

A

L

L

E

M

A

A

L

M

L

V

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N76 (= N71), A79 (= A74), E100 (= E95), H102 (= H97), R109 (= R104)
binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: Y22 (= Y22), N76 (= N71), G78 (= G73), H82 (= H77), H102 (= H97), L103 (≠ I98), T104 (≠ S99), R113 (= R108)

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)
48% identity, 98% coverage: 1:137/140 of query aligns to 1:142/153 of 2xd9A

query
sites
2xd9A

M

M

R

K

I

I

Q

L

I

V

I

I

N

Q

G

G

P
|
P

N
|
N

I

L

N

N

L

M

L
|
L

G

G

K

H

R
|
R

E

D

P

P

S

R

I

L

Y
|
Y

G

G

S

M

V

V

T

T

F

L

E

-

D

D

Y

Q

L

I

A

H

E

E

L

I

R

M

K

Q

R

T

Y

F

A

V

-

K

-

Q

-

G

-

N

-

L

D

D

L

V

E

E

I

L

D

E

Y

F

F

F

Q

Q

S

T

N

N

I

F

E

E

G

G

E

E

M

I

I

I

D

D

C

K

I

I

Q

Q

Q

E

-

S

V

V

G

G

F

S

E

D

V

Y

D

E

G

G

I

I

L

I

N
|
N

A

P

G
|
G

A
|
A

Y

F

T

S

H
|
H

T

T

S

S

I

I

A

A

L

I

Q

A

D

D

A

A

I

I

R

M

S

L

V

A

T

G

S

K

P

P

V

V

I

I

E
|
E

V

V

H
|
H

I
x
L

S
x
T

N

N

V

I

H

Q

S

A

R
|
R

E

E

S

E

F

F

R
|
R

H

K

V

N

S

S

M

Y

I

T

A

G

C

A

A

A

C

C

K

G

G

G

V

V

I

I

C

M

G

G

F

F

G

G

L

P

N

L

S

G

Y

Y

R

N

L

M

A

A

L

L

E

M

A

A

L

M

L

V

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N76 (= N71), A79 (= A74), E100 (= E95), H102 (= H97), R109 (= R104)
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 (= L14), Y22 (= Y22), N76 (= N71), G78 (= G73), A79 (= A74), H82 (= H77), H102 (= H97), L103 (≠ I98), T104 (≠ S99), R113 (= R108)

2wksA Structure of helicobacter pylori type ii dehydroquinase with a new carbasugar-thiophene inhibitor. (see paper)
48% identity, 98% coverage: 1:137/140 of query aligns to 1:142/153 of 2wksA

query
sites
2wksA

M

M

R

K

I

I

Q

L

I

V

I

I

N

Q

G

G

P
|
P

N
|
N

I
x
L

N

N

L

M

L

L

G

G

K

H

R
|
R

E

D

P

P

S

R

I

L

Y
|
Y

G

G

S

M

V

V

T

T

F

L

E

-

D

D

Y

Q

L

I

A

H

E

E

L

I

R

M

K

Q

R

T

Y

F

A

V

-

K

-

Q

-

G

-

N

-

L

D

D

L

V

E

E

I

L

D

E

Y

F

F

F

Q

Q

S

T

N

N

I

F

E

E

G

G

E

E

M

I

I

I

D

D

C

K

I

I

Q

Q

Q

E

-

S

V

V

G

G

F

S

E

D

V

Y

D

E

G

G

I

I

L

I

N
|
N

A

P

G
|
G

A
|
A

Y

F

T

S

H
|
H

T

T

S

S

I

I

A

A

L

I

Q

A

D

D

A

A

I

I

R

M

S

L

V

A

T

G

S

K

P

P

V

V

I

I

E
|
E

V

V

H
|
H

I
x
L

S
x
T

N

N

V

I

H

Q

S

A

R
|
R

E

E

S

E

F

F

R
|
R

H

K

V

N

S

S

M

Y

I

T

A

G

C

A

A

A

C

C

K

G

G

G

V

V

I

I

C

M

G

G

F

F

G

G

L

P

N

L

S

G

Y

Y

R

N

L

M

A

A

L

L

E

M

A

A

L

M

L

V

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N76 (= N71), A79 (= A74), E100 (= E95), H102 (= H97), R109 (= R104)
binding (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid: L11 (≠ I11), Y22 (= Y22), N76 (= N71), G78 (= G73), A79 (= A74), H82 (= H77), H102 (= H97), L103 (≠ I98), T104 (≠ S99), R113 (= R108)

5ydbA Crystal structure of the complex of type ii dehydroquinate dehydratase from acinetobacter baumannii with dehydroquinic acid at 1.76 angstrom resolution
50% identity, 94% coverage: 3:134/140 of query aligns to 3:137/145 of 5ydbA

query
sites
5ydbA

I

I

Q

L

I

V

I

I

N

H

G

G

P
|
P

N
|
N

I

L

N

N

L

L

G

G

K

K

R
|
R

E

E

P

P

S

E

I

V

Y
|
Y

G

G

S

H

V

L

T

T

F

L

E

D

D

N

Y

I

L

N

A

R

E

Q

L

L

-

I

-

A

R

Q

K

A

R

E

Y

Q

A

A

D

S

L

I

E

T

I

L

D

D

Y

T

F

F

Q

Q

S

S

N

N

I

W

E

E

G

G

E

A

M

I

I

V

D

D

C

R

I

I

Q

H

Q

Q

V

A

G

Q

F

T

E

E

-

G

V

V

D

K

G

L

I

I

L

I

N
|
N

A

P

G
x
A

A
|
A

Y

L

T

T

H
|
H

T

T

S

S

I

V

A

A

L

L

Q

R

D

D

A

A

I

L

R

L

S

G

V

V

T

A

S

I

P

P

V

F

I

I

E
|
E

V

V

H
|
H

I
x
L

S
|
S

N

N

V

V

H

H

S

A

R
|
R

E

E

S

A

F

F

R
|
R

H

H

V

H

S

S

M

Y

I

L

A

S

C

D

A

K

C

A

K

I

G

G

V

V

I

I

C

C

G

G

F

L

G

G

L

A

N

K

S

G

Y

Y

R

S

L

F

A

A

L

L

E

D

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N74 (= N71), A77 (= A74), E98 (= E95), H100 (= H97), R107 (= R104)
binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: N74 (= N71), A76 (≠ G73), A77 (= A74), H80 (= H77), H100 (= H97), L101 (≠ I98), S102 (= S99), R111 (= R108)

5b6pB Structure of the dodecameric type-ii dehydrogenate dehydratase from acinetobacter baumannii at 2.00 a resolution (see paper)
50% identity, 94% coverage: 3:134/140 of query aligns to 3:137/145 of 5b6pB

query
sites
5b6pB

I

I

Q

L

I

V

I

I

N

H

G

G

P
|
P

N
|
N

I

L

N

N

L

L

G

G

K

K

R
|
R

E

E

P

P

S

E

I

V

Y
|
Y

G

G

S

H

V

L

T

T

F

L

E

D

D

N

Y

I

L

N

A

R

E

Q

L

L

-

I

-

A

R

Q

K

A

R

E

Y

Q

A

A

D

S

L

I

E

T

I

L

D

D

Y

T

F

F

Q

Q

S

S

N

N

I

W

E

E

G

G

E

A

M

I

I

V

D

D

C

R

I

I

Q

H

Q

Q

V

A

G

Q

F

T

E

E

-

G

V

V

D

K

G

L

I

I

L

I

N
|
N

A

P

G

A

A
|
A

Y

L

T

T

H

H

T

T

S

S

I

V

A

A

L

L

Q

R

D

D

A

A

I

L

R

L

S

G

V

V

T

A

S

I

P

P

V

F

I

I

E
|
E

V

V

H
|
H

I
x
L

S
|
S

N

N

V

V

H

H

S

A

R
|
R

E

E

S

A

F

F

R

R

H

H

V

H

S

S

M

Y

I

L

A

S

C

D

A

K

C

A

K

I

G

G

V

V

I

I

C

C

G

G

F

L

G

G

L

A

N

K

S

G

Y

Y

R

S

L

F

A

A

L

L

E

D

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N74 (= N71), A77 (= A74), E98 (= E95), H100 (= H97), R107 (= R104)
binding sulfate ion: N74 (= N71), H100 (= H97), L101 (≠ I98), S102 (= S99)

8idrC Crystal structure of apo-form of dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
47% identity, 96% coverage: 2:136/140 of query aligns to 3:139/147 of 8idrC

query
sites
8idrC

R

K

I

I

Q

L

I

L

N

N

G

G

P

P

N

N

I

L

N

N

L

M

L

L

G

G

K

K

R

R

E

E

P

P

S

D

I

I

Y

Y

G

G

S

H

V

D

T

T

F

L

E

E

D

D

Y

V

L

V

A

A

E

L

L

A

R

T

K

A

R

E

Y

A

A

A

D

K

-

H

-

G

L

L

E

E

I

V

D

E

Y

A

F

L

Q

Q

S

S

N

N

I

H

E

E

G

G

E

E

M

L

I

I

D

D

C

A

I

L

Q

H

Q

N

V

A

G

R

F

G

E

T

V

H

D

I

G

G

I

C

I

V

L

I

N
|
N

A

P

G
|
G

A

G

Y

L

T

T

H

H

T

T

S

S

I

V

A

A

L

L

Q

L

D

D

A

A

I

V

R

K

S

A

V

S

T

E

S

L

P

P

V

T

I

V

E

E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

P

H

H

S

A

R

R

E

E

S

E

F

F

R

R

H

H

V

H

S

S

M

Y

I

I

A

S

C

L

A

A

C

A

K

V

G

S

V

V

I

I

C

A

G

G

F

A

G

G

L

I

N

Q

S

G

Y

Y

R

R

L

F

A

A

L

V

E

D

A

I

L

L

binding citrate anion: N74 (= N71), G76 (= G73), H100 (= H97), I101 (= I98), S102 (= S99)

8iduA Crystal structure of substrate bound-form dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
47% identity, 96% coverage: 2:136/140 of query aligns to 3:139/145 of 8iduA

query
sites
8iduA

R

K

I

I

Q

L

I

L

N

N

G

G

P

P

N

N

I

L

N

N

L

M

L

L

G

G

K

K

R

A

E

E

P

P

S

D

I

I

Y
|
Y

G

G

S

H

V

D

T

T

F

L

E

E

D

D

Y

V

L

V

A

A

E

L

L

A

R

T

K

A

R

E

Y

A

A

A

D

K

-

H

-

G

L

L

E

E

I

V

D

E

Y

A

F

L

Q

Q

S

S

N

N

I

H

E

E

G

G

E

E

M

L

I

I

D

D

C

A

I

L

Q

H

Q

N

V

A

G

R

F

G

E

T

V

H

D

I

G

G

I

C

I

V

L

I

N
|
N

A

P

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

I

V

A

A

L

L

Q

L

D

D

A

A

I

V

R

K

S

A

V

S

T

E

S

L

P

P

V

T

I

V

E

E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

P

H

H

S

A

R

R

E

E

S

E

F

F

R
|
R

H

H

V

H

S

S

M

Y

I

I

A

S

C

L

A

A

C

A

K

V

G

S

V

V

I

I

C

A

G

G

F

A

G

G

L

I

N

Q

S

G

Y

Y

R

R

L

F

A

A

L

V

E

D

A

I

L

L

binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: Y23 (= Y22), N74 (= N71), G76 (= G73), G77 (≠ A74), H80 (= H77), H100 (= H97), I101 (= I98), S102 (= S99), R111 (= R108)

4cl0A Structure of the mycobacterium tuberculosis type ii dehydroquinase inhibited by a 3-dehydroquinic acid derivative
44% identity, 96% coverage: 3:136/140 of query aligns to 3:138/140 of 4cl0A

query
sites
4cl0A

I

V

Q

N

I

V

I

I

N

N

G

G

P
|
P

N
|
N

I

L

N

G

L

R

L

L

G

G

K

R

R
|
R

E

E

P

P

S

A

I

V

Y
|
Y

G

G

S

G

V

T

T

T

F

H

E

D

D

E

Y

L

L

V

A

A

E

L

L

I

R

E

K

R

R

E

Y

A

A

A

D

E

L

L

E

G

I

L

D

K

Y

A

F

V

-

V

-

R

Q

Q

S

S

N

D

I

S

E

E

G

A

E

Q

M

L

I

L

D

D

C

W

I

I

Q

H

Q

Q

V

A

G

A

F

D

E

A

V

A

D

E

G

P

I

V

I

I

L

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

I

V

A

A

L

L

Q

R

D

D

A

A

I

C

R

A

S

E

V

L

T

S

S

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

S

A

R
|
R

E

E

S

E

F

F

R
|
R

H

R

V

H

S

S

M

Y

I

L

A

S

C

P

A

I

C

A

K

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

L

I

N

Q

S

G

Y

Y

R

L

L

L

A

A

L

L

E

R

A

Y

L

L

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N73 (= N71), G76 (≠ A74), E97 (= E95), H99 (= H97), R106 (= R104)
binding (2r)-2-methyl-3-dehydroquinic acid: R17 (= R17), Y22 (= Y22), N73 (= N71), G75 (= G73), G76 (≠ A74), H79 (= H77), H99 (= H97), I100 (= I98), S101 (= S99), R110 (= R108)

4b6pA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-perfluorobenzyl-3-dehydroquinic acid (see paper)
44% identity, 96% coverage: 3:136/140 of query aligns to 3:138/142 of 4b6pA

query
sites
4b6pA

I

V

Q

N

I

V

I

I

N

N

G

G

P
|
P

N
|
N

I

L

N

G

L

R

L
|
L

G

G

K

R

R
|
R

E

E

P

P

S

A

I

V

Y
|
Y

G

G

S

G

V

T

T

T

F

H

E

D

D

E

Y

L

L

V

A

A

E

L

L

I

R

E

K

R

R

E

Y

A

A

A

D

E

L

L

E

G

I

L

D

K

Y

A

F

V

-

V

-

R

Q

Q

S

S

N

D

I

S

E

E

G

A

E

Q

M

L

I

L

D

D

C

W

I

I

Q

H

Q

Q

V

A

G

A

F

D

E

A

V

A

D

E

G

P

I

V

I

I

L

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

I

V

A

A

L

L

Q

R

D

D

A

A

I

C

R

A

S

E

V

L

T

S

S

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

S

A

R
|
R

E

E

S

E

F

F

R
|
R

H

R

V

H

S

S

M

Y

I

L

A

S

C

P

A

I

C

A

K

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

L

I

N

Q

S

G

Y

Y

R

L

L

L

A

A

L

L

E

R

A

Y

L

L

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N73 (= N71), G76 (≠ A74), E97 (= E95), H99 (= H97), R106 (= R104)
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 (= N71), G75 (= G73), G76 (≠ A74), H79 (= H77), H99 (= H97), I100 (= I98), S101 (= S99), R110 (= R108)

4b6oA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
44% identity, 96% coverage: 3:136/140 of query aligns to 4:139/142 of 4b6oA

query
sites
4b6oA

I

V

Q

N

I

V

I

I

N

N

G

G

P
|
P

N
|
N

I

L

N

G

L

R

L

L

G

G

K

R

R
|
R

E

E

P

P

S

A

I

V

Y
|
Y

G

G

S

G

V

T

T

T

F

H

E

D

D

E

Y

L

L

V

A

A

E

L

L

I

R

E

K

R

R

E

Y

A

A

A

D

E

L

L

E

G

I

L

D

K

Y

A

F

V

-

V

-

R

Q

Q

S

S

N

D

I

S

E

E

G

A

E

Q

M

L

I

L

D

D

C

W

I

I

Q

H

Q

Q

V

A

G

A

F

D

E

A

V

A

D

E

G

P

I

V

I

I

L

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

I

V

A

A

L

L

Q

R

D

D

A

A

I

C

R

A

S

E

V

L

T

S

S

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

S

A

R
|
R

E

E

S

E

F

F

R
|
R

H

R

V

H

S

S

M

Y

I

L

A

S

C

P

A

I

C

A

K

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

L

I

N

Q

S

G

Y

Y

R

L

L

L

A

A

L

L

E

R

A

Y

L

L

active site: P10 (= P9), N11 (= N10), R18 (= R17), Y23 (= Y22), N74 (= N71), G77 (≠ A74), E98 (= E95), H100 (= H97), R107 (= R104)
binding (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N11 (= N10), N74 (= N71), G76 (= G73), G77 (≠ A74), H80 (= H77), H100 (= H97), I101 (= I98), S102 (= S99), R111 (= R108)

3n59C Type ii dehydroquinase from mycobacterium tuberculosis complexed with 3-dehydroshikimate (see paper)
44% identity, 96% coverage: 3:136/140 of query aligns to 4:139/142 of 3n59C

query
sites
3n59C

I

V

Q

N

I

V

I

I

N

N

G

G

P
|
P

N
|
N

I

L

N

G

L

R

L

L

G

G

K

R

R
|
R

E

E

P

P

S

A

I

V

Y
|
Y

G

G

S

G

V

T

T

T

F

H

E

D

D

E

Y

L

L

V

A

A

E

L

L

I

R

E

K

R

R

E

Y

A

A

A

D

E

L

L

E

G

I

L

D

K

Y

A

F

V

-

V

-

R

Q

Q

S

S

N

D

I

S

E

E

G

A

E

Q

M

L

I

L

D

D

C

W

I

I

Q

H

Q

Q

V

A

G

A

F

D

E

A

V

A

D

E

G

P

I

V

I

I

L

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

I

V

A

A

L

L

Q

R

D

D

A

A

I

C

R

A

S

E

V

L

T

S

S

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

S

A

R
|
R

E

E

S

E

F

F

R
|
R

H

R

V

H

S

S

M

Y

I

L

A

S

C

P

A

I

C

A

K

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

L

I

N

Q

S

G

Y

Y

R

L

L

L

A

A

L

L

E

R

A

Y

L

L

active site: P10 (= P9), N11 (= N10), R18 (= R17), N74 (= N71), G77 (≠ A74), E98 (= E95), H100 (= H97), R107 (= R104)
binding (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid: R18 (= R17), Y23 (= Y22), G76 (= G73), G77 (≠ A74), H80 (= H77), H100 (= H97), I101 (= I98), S102 (= S99), R111 (= R108)

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)
44% identity, 96% coverage: 3:136/140 of query aligns to 3:138/141 of 4kiwA

query
sites
4kiwA

I

V

Q

N

I

V

I

I

N

N

G

G

P
|
P

N
|
N

I
x
L

N

G

L
x
R

L
|
L

G

G

K

R

R
|
R

E

E

P

P

S

A

I

V

Y
|
Y

G

G

S

G

V

T

T

T

F

H

E

D

D

E

Y

L

L

V

A

A

E

L

L

I

R

E

K

R

R

E

Y

A

A

A

D

E

L

L

E

G

I

L

D

K

Y

A

F

V

-

V

-

R

Q

Q

S

S

N

D

I

S

E

E

G

A

E

Q

M

L

I

L

D

D

C

W

I

I

Q

H

Q

Q

V

A

G

A

F

D

E

A

V

A

D

E

G

P

I

V

I

I

L

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

I

V

A

A

L

L

Q

R

D

D

A

A

I

C

R

A

S

E

V

L

T

S

S

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V
|
V

H

H

S

A

R
|
R

E

E

S

E

F

F

R
|
R

H

R

V

H

S

S

M

Y

I

L

A

S

C

P

A

I

C

A

K

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

L

I

N

Q

S

G

Y

Y

R

L

L

L

A

A

L

L

E

R

A

Y

L

L

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N73 (= N71), G76 (≠ A74), E97 (= E95), H99 (= H97), R106 (= R104)
binding 5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid: N10 (= N10), L11 (≠ I11), R13 (≠ L13), L14 (= L14), Y22 (= Y22), N73 (= N71), G75 (= G73), G76 (≠ A74), H79 (= H77), H99 (= H97), I100 (= I98), S101 (= S99), V103 (= V101), R110 (= R108)

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)
44% identity, 96% coverage: 3:136/140 of query aligns to 3:138/141 of 4kiuA

query
sites
4kiuA

I

V

Q

N

I

V

I

I

N

N

G

G

P
|
P

N
|
N

I

L

N

G

L
x
R

L
|
L

G

G

K

R

R
|
R

E
|
E

P

P

S

A

I

V

Y
|
Y

G

G

S

G

V

T

T

T

F

H

E

D

D

E

Y

L

L

V

A

A

E

L

L

I

R

E

K

R

R

E

Y

A

A

A

D

E

L

L

E

G

I

L

D

K

Y

A

F

V

-

V

-

R

Q

Q

S

S

N

D

I

S

E

E

G

A

E

Q

M

L

I

L

D

D

C

W

I

I

Q

H

Q

Q

V

A

G

A

F

D

E

A

V

A

D

E

G

P

I

V

I

I

L

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

I

V

A

A

L

L

Q

R

D

D

A

A

I

C

R

A

S

E

V

L

T

S

S

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

S

A

R
|
R

E

E

S

E

F

F

R
|
R

H

R

V

H

S

S

M

Y

I

L

A

S

C

P

A

I

C

A

K

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

L

I

N

Q

S

G

Y

Y

R

L

L

L

A

A

L

L

E

R

A

Y

L

L

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N73 (= N71), G76 (≠ A74), E97 (= E95), H99 (= H97), R106 (= R104)
binding 5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid: N10 (= N10), R13 (≠ L13), L14 (= L14), E18 (= E18), Y22 (= Y22), G75 (= G73), H79 (= H77), H99 (= H97), I100 (= I98), S101 (= S99), R110 (= R108)

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)
44% identity, 96% coverage: 3:136/140 of query aligns to 3:138/141 of 4ciwA

query
sites
4ciwA

I

V

Q

N

I

V

I

I

N

N

G

G

P
|
P

N
|
N

I

L

N

G

L

R

L

L

G

G

K

R

R
|
R

E

E

P

P

S

A

I

V

Y
|
Y

G

G

S

G

V

T

T

T

F

H

E

D

D

E

Y

L

L

V

A

A

E

L

L

I

R

E

K

R

R

E

Y

A

A

A

D

E

L

L

E

G

I

L

D

K

Y

A

F

V

-

V

-

R

Q

Q

S

S

N

D

I

S

E

E

G

A

E

Q

M

L

I

L

D

D

C

W

I

I

Q

H

Q

Q

V

A

G

A

F

D

E

A

V

A

D

E

G

P

I

V

I

I

L

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

I

V

A

A

L

L

Q

R

D

D

A

A

I

C

R

A

S

E

V

L

T

S

S

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

S

A

R
|
R

E

E

S

E

F

F

R
|
R

H

R

V

H

S

S

M

Y

I

L

A

S

C

P

A

I

C

A

K

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

L

I

N

Q

S

G

Y

Y

R

L

L

L

A

A

L

L

E

R

A

Y

L

L

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N73 (= N71), G76 (≠ A74), E97 (= E95), H99 (= H97), R106 (= R104)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid: Y22 (= Y22), N73 (= N71), G75 (= G73), G76 (≠ A74), H79 (= H77), H99 (= H97), I100 (= I98), S101 (= S99), R110 (= R108)

Query Sequence

>352369 FitnessBrowser__Btheta:352369
MRIQIINGPNINLLGKREPSIYGSVTFEDYLAELRKRYADLEIDYFQSNIEGEMIDCIQQ
VGFEVDGIILNAGAYTHTSIALQDAIRSVTSPVIEVHISNVHSRESFRHVSMIACACKGV
ICGFGLNSYRLALEALLGNK

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