SitesBLAST

2xb9A Structure of helicobacter pylori type ii dehydroquinase in complex with inhibitor compound (2r)-2-(4-methoxybenzyl)-3-dehydroquinic acid (see paper)
45% identity, 97% coverage: 2:142/145 of query aligns to 3:145/158 of 2xb9A

query
sites
2xb9A

V

I

L

L

I

V

L

I

N

Q

G

G

P
|
P

N
|
N

L

L

N

N

L

M

L

L

G

G

R

H

R
|
R

E

D

P

P

E

R

L

L

Y
|
Y

G

G

R

M

T

V

T

T

L

L

E

D

E

Q

L

I

E

H

A

E

L

I

C

M

E

Q

A

T

W

F

G

V

A

K

E

Q

L

G

G

N

L

L

G

D

V

V

V

E

-

L

-

E

F

F

R

F

Q

Q

S

T

N

N

Y

F

E

E

G

G

Q

E

L

I

I

I

D

D

W

K

V

I

Q

Q

Q

E

A

S

H

V

E

G

E

S

G

D

F

Y

L

E

A

G

I

I

V

I

L

I

N
|
N

P

P

G

G

A
|
A

L

F

T

S

H
|
H

Y

T

S

S

Y

I

A

A

L

I

L

A

D

D

A

A

I

I

K

M

A

L

Q

A

P

G

L

K

P

P

V

V

V

I

E
|
E

V

V

H
|
H

L
|
L

T
|
T

N

N

L

I

H

Q

A

A

R
|
R

E

E

P

E

F

F

R
|
R

Q

K

H

N

S

S

V

Y

T

T

A

G

A

A

C

C

R

G

G

G

I

V

V

I

S

M

G

G

F

F

G

G

P

P

L

L

S

G

Y

Y

K

N

L

M

A

A

L

L

A

M

Y

A

L

M

A

V

E

N

V

I

L

L

active site: P9 (= P8), N10 (= N9), R17 (= R16), Y22 (= Y21), N76 (= N73), A79 (= A76), E100 (= E97), H102 (= H99), R109 (= R106)
binding (1r,2r,4s,5r)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid: N10 (= N9), Y22 (= Y21), N76 (= N73), A79 (= A76), H82 (= H79), H102 (= H99), L103 (= L100), T104 (= T101), R113 (= R110)

1j2yA Crystal structure of the type ii 3-dehydroquinase (see paper)
45% identity, 97% coverage: 2:142/145 of query aligns to 3:145/158 of 1j2yA

query
sites
1j2yA

V

I

L

L

I

V

L

I

N

Q

G

G

P
|
P

N
|
N

L

L

N

N

L

M

L

L

G

G

R

H

R
|
R

E

D

P

P

E

R

L

L

Y
|
Y

G

G

R

M

T

V

T

T

L

L

E

D

E

Q

L

I

E

H

A

E

L

I

C

M

E

Q

A

T

W

F

G

V

A

K

E

Q

L

G

G

N

L

L

G

D

V

V

V

E

-

L

-

E

F

F

R

F

Q

Q

S

T

N

N

Y

F

E

E

G

G

Q

E

L

I

I

I

D

D

W

K

V

I

Q

Q

Q

E

A

S

H

V

E

G

E

S

G

D

F

Y

L

E

A

G

I

I

V

I

L

I

N
|
N

P

P

G
|
G

A
|
A

L

F

T

S

H
|
H

Y

T

S

S

Y

I

A

A

L

I

L

A

D

D

A

A

I

I

K

M

A

L

Q

A

P

G

L

K

P

P

V

V

V

I

E
|
E

V

V

H
|
H

L
|
L

T
|
T

N

N

L

I

H

Q

A

A

R
|
R

E

E

P

E

F

F

R
|
R

Q

K

H

N

S

S

V

Y

T

T

A

G

A

A

C

C

R

G

G

G

I

V

V

I

S

M

G

G

F

F

G

G

P

P

L

L

S

G

Y

Y

K

N

L

M

A

A

L

L

A

M

Y

A

L

M

A

V

E

N

V

I

L

L

active site: P9 (= P8), N10 (= N9), R17 (= R16), Y22 (= Y21), N76 (= N73), A79 (= A76), E100 (= E97), H102 (= H99), R109 (= R106)
binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: Y22 (= Y21), N76 (= N73), G78 (= G75), H82 (= H79), H102 (= H99), L103 (= L100), T104 (= T101), R113 (= R110)

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, 97% coverage: 2:142/145 of query aligns to 3:145/167 of Q48255

query
sites
Q48255

V

I

L

L

I

V

L

I

N

Q

G

G

P

P

N

N

L

L

N

N

L

M

L

L

G

G

R

H

R

R

E

D

P

P

E

R

L

L

Y

Y

G

G

R

M

T

V

T

T

L

L

E

D

E

Q

L

I

E

H

A

E

L

I

C

M

E

Q

A

T

W

F

G

V

A

K

E

Q

L

G

G

N

L

L

G

D

V

V

V

E

-

L

-

E

F

F

R

F

Q

Q

S

T

N

N

Y

F

E

E

G

G

Q

E

L

I

I

I

D

D

W

K

V

I

Q

Q

Q

E

A

S

H

V

E

G

E

S

G

D

F

Y

L

E

A

G

I

I

V

I

L

I

N
|
N

P

P

G

G

A

A

L

F

T

S

H
|
H

Y

T

S

S

Y

I

A

A

L

I

L

A

D
|
D

A

A

I

I

K

M

A

L

Q

A

P

G

L

K

P

P

V

V

V

I

E

E

V

V

H

H

L

L

T

T

N

N

L

I

H

Q

A

A

R

R

E

E

P

E

F

F

R
|
R

Q

K

H

N

S

S

V

Y

T

T

A

G

A

A

C

C

R

G

G

G

I

V

V

I

S

M

G

G

F

F

G

G

P

P

L

L

S

G

Y

Y

K

N

L

M

A

A

L

L

A

M

Y

A

L

M

A

V

E

N

V

I

L

L

N76 (= N73) binding substrate
H82 (= H79) binding substrate
D89 (= D86) binding substrate
R113 (= R110) binding substrate

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, 97% coverage: 2:142/145 of query aligns to 3:145/150 of 2xdaA

query
sites
2xdaA

V

I

L

L

I

V

L

I

N

Q

G

G

P
|
P

N
|
N

L
|
L

N

N

L
x
M

L

L

G

G

R

H

R
|
R

E

D

P

P

E

R

L

L

Y
|
Y

G

G

R

M

T

V

T

T

L

L

E

D

E

Q

L

I

E

H

A

E

L

I

C

M

E

Q

A

T

W

F

G

V

A

K

E

Q

L

G

G

N

L

L

G

D

V

V

V

E

-

L

-

E

F

F

R

F

Q

Q

S

T

N

N

Y

F

E

E

G

G

Q

E

L

I

I

I

D

D

W

K

V

I

Q

Q

Q

E

A

S

H

V

E

G

E

S

G

D

F

Y

L

E

A

G

I

I

V

I

L

I

N
|
N

P

P

G

G

A
|
A

L

F

T

S

H
|
H

Y

T

S

S

Y

I

A

A

L

I

L

A

D

D

A

A

I

I

K

M

A

L

Q

A

P

G

L

K

P

P

V

V

V

I

E
|
E

V

V

H
|
H

L
|
L

T
|
T

N

N

L

I

H

Q

A

A

R
|
R

E

E

P

E

F

F

R
|
R

Q

K

H

N

S

S

V

Y

T

T

A

G

A

A

C

C

R

G

G

G

I

V

V

I

S

M

G

G

F

F

G

G

P

P

L

L

S

G

Y

Y

K

N

L

M

A

A

L

L

A

M

Y

A

L

M

A

V

E

N

V

I

L

L

active site: P9 (= P8), N10 (= N9), R17 (= R16), Y22 (= Y21), N76 (= N73), A79 (= A76), E100 (= E97), H102 (= H99), R109 (= R106)
binding (4r,6r,7s)-2-(2-cyclopropylethyl)-4,6,7-trihydroxy-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid: N10 (= N9), L11 (= L10), M13 (≠ L12), Y22 (= Y21), N76 (= N73), A79 (= A76), H82 (= H79), H102 (= H99), L103 (= L100), T104 (= T101), R113 (= R110)

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, 97% coverage: 2:142/145 of query aligns to 3:145/153 of 2xd9A

query
sites
2xd9A

V

I

L

L

I

V

L

I

N

Q

G

G

P
|
P

N
|
N

L

L

N

N

L

M

L
|
L

G

G

R

H

R
|
R

E

D

P

P

E

R

L

L

Y
|
Y

G

G

R

M

T

V

T

T

L

L

E

D

E

Q

L

I

E

H

A

E

L

I

C

M

E

Q

A

T

W

F

G

V

A

K

E

Q

L

G

G

N

L

L

G

D

V

V

V

E

-

L

-

E

F

F

R

F

Q

Q

S

T

N

N

Y

F

E

E

G

G

Q

E

L

I

I

I

D

D

W

K

V

I

Q

Q

Q

E

A

S

H

V

E

G

E

S

G

D

F

Y

L

E

A

G

I

I

V

I

L

I

N
|
N

P

P

G
|
G

A
|
A

L

F

T

S

H
|
H

Y

T

S

S

Y

I

A

A

L

I

L

A

D

D

A

A

I

I

K

M

A

L

Q

A

P

G

L

K

P

P

V

V

V

I

E
|
E

V

V

H
|
H

L
|
L

T
|
T

N

N

L

I

H

Q

A

A

R
|
R

E

E

P

E

F

F

R
|
R

Q

K

H

N

S

S

V

Y

T

T

A

G

A

A

C

C

R

G

G

G

I

V

V

I

S

M

G

G

F

F

G

G

P

P

L

L

S

G

Y

Y

K

N

L

M

A

A

L

L

A

M

Y

A

L

M

A

V

E

N

V

I

L

L

active site: P9 (= P8), N10 (= N9), R17 (= R16), Y22 (= Y21), N76 (= N73), A79 (= A76), E100 (= E97), H102 (= H99), R109 (= R106)
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 (= N9), L14 (= L13), Y22 (= Y21), N76 (= N73), G78 (= G75), A79 (= A76), H82 (= H79), H102 (= H99), L103 (= L100), T104 (= T101), R113 (= R110)

2wksA Structure of helicobacter pylori type ii dehydroquinase with a new carbasugar-thiophene inhibitor. (see paper)
45% identity, 97% coverage: 2:142/145 of query aligns to 3:145/153 of 2wksA

query
sites
2wksA

V

I

L

L

I

V

L

I

N

Q

G

G

P
|
P

N
|
N

L
|
L

N

N

L

M

L

L

G

G

R

H

R
|
R

E

D

P

P

E

R

L

L

Y
|
Y

G

G

R

M

T

V

T

T

L

L

E

D

E

Q

L

I

E

H

A

E

L

I

C

M

E

Q

A

T

W

F

G

V

A

K

E

Q

L

G

G

N

L

L

G

D

V

V

V

E

-

L

-

E

F

F

R

F

Q

Q

S

T

N

N

Y

F

E

E

G

G

Q

E

L

I

I

I

D

D

W

K

V

I

Q

Q

Q

E

A

S

H

V

E

G

E

S

G

D

F

Y

L

E

A

G

I

I

V

I

L

I

N
|
N

P

P

G
|
G

A
|
A

L

F

T

S

H
|
H

Y

T

S

S

Y

I

A

A

L

I

L

A

D

D

A

A

I

I

K

M

A

L

Q

A

P

G

L

K

P

P

V

V

V

I

E
|
E

V

V

H
|
H

L
|
L

T
|
T

N

N

L

I

H

Q

A

A

R
|
R

E

E

P

E

F

F

R
|
R

Q

K

H

N

S

S

V

Y

T

T

A

G

A

A

C

C

R

G

G

G

I

V

V

I

S

M

G

G

F

F

G

G

P

P

L

L

S

G

Y

Y

K

N

L

M

A

A

L

L

A

M

Y

A

L

M

A

V

E

N

V

I

L

L

active site: P9 (= P8), N10 (= N9), R17 (= R16), Y22 (= Y21), N76 (= N73), A79 (= A76), E100 (= E97), H102 (= H99), R109 (= R106)
binding (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid: L11 (= L10), Y22 (= Y21), N76 (= N73), G78 (= G75), A79 (= A76), H82 (= H79), H102 (= H99), L103 (= L100), T104 (= T101), R113 (= R110)

2c4wA Type ii dehydroquinase from h. Pylori in complex with ah9095 (see paper)
45% identity, 97% coverage: 2:142/145 of query aligns to 12:154/168 of 2c4wA

query
sites
2c4wA

V

I

L

L

I

V

L

I

N

Q

G

G

P
|
P

N
|
N

L
|
L

N

N

L

M

L
|
L

G

G

R

H

R
|
R

E
x
D

P

P

E

R

L

L

Y
|
Y

G

G

R

M

T

V

T

T

L

L

E

D

E

Q

L

I

E

H

A

E

L

I

C

M

E

Q

A

T

W

F

G

V

A

K

E

Q

L

G

G

N

L

L

G

D

V

V

V

E

-

L

-

E

F

F

R

F

Q

Q

S

T

N

N

Y

F

E

E

G

G

Q

E

L

I

I

I

D

D

W

K

V

I

Q

Q

Q

E

A

S

H

V

E

G

E

S

G

E

F

Y

L

E

A

G

I

I

V

I

L

I

N
|
N

P

P

G
|
G

A
|
A

L

F

T

S

H
|
H

Y

T

S

S

Y

I

A

A

L

I

L

A

D

D

A

A

I

I

K

M

A

L

Q

A

P

G

L

K

P

P

V

V

V

I

E
|
E

V

V

H
|
H

L
|
L

T
|
T

N

N

L
x
I

H

Q

A

A

R
|
R

E

E

P

E

F

F

R
|
R

Q

K

H

N

S

S

V

Y

T

T

A

G

A

A

C

C

R

G

G

G

I

V

V

I

S

M

G

G

F

F

G

G

P

P

L

L

S

G

Y

Y

K

N

L

M

A

A

L

L

A

M

Y

A

L

M

A

V

E

N

V

I

L

L

active site: P18 (= P8), N19 (= N9), R26 (= R16), Y31 (= Y21), N85 (= N73), A88 (= A76), E109 (= E97), H111 (= H99), R118 (= R106)
binding n-tetrazol-5-yl 9-oxo-9h-xanthene-2 sulphonamide: L20 (= L10), L23 (= L13), D27 (≠ E17), G87 (= G75), H91 (= H79), H111 (= H99), L112 (= L100), T113 (= T101), I115 (≠ L103), R122 (= R110)

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)
48% identity, 99% coverage: 2:145/145 of query aligns to 10:153/157 of P15474

query
sites
P15474

V

I

L

M

I

I

L

L

N

N

G

G

P

P

N

N

L

L

N

N

L

L

G

G

R

Q

R
|
R

E

Q

P

P

E

E

L

I

Y

Y

G

G

R

S

T

D

T

T

L

L

E

A

E

D

L

V

E

E

A

A

L

L

C

C

E

V

A

K

W

A

G

A

A

A

E

A

L

H

G

G

L

G

G

T

V

V

V

D

F

F

R

R

Q

Q

S

S

N

N

Y

H

E

E

G

G

Q

E

L

L

I

V

D

D

W

W

V

I

Q

H

Q

E

A

A

H

-

E

R

E

L

G

N

F

H

L

C

A

G

I

I

V

V

L

I

N

N

P

P

G

A

A

A

L

Y

T

S

H

H

Y

T

S

S

Y

V

A

A

L

I

L

L

D

D

A

A

I

L

K

N

-

T

A

C

Q

D

P

G

L

L

P

P

V

V

E

E

V

V

H

H

L

I

T

S

N

N

L

I

H

H

A

Q

R

R

E

E

P

P

F

F

R

R

Q

H

H

H

S

S

V

Y

T

V

A

S

A

Q

A

R

C

A

R

D

G

G

I

V

V

V

S

A

G

G

F

C

G

G

P

V

L

Q

S

G

Y

Y

K

V

L

F

A

G

L

V

A

E

Y

R

L

I

A

A

E

A

V

L

L

A

E

G

V

A

G

G

R24 (= R16) 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)
50% identity, 95% coverage: 2:139/145 of query aligns to 8:145/149 of 2cjfA

query
sites
2cjfA

V

I

L

M

I

I

L

L

N

N

G

G

P

P

N
|
N

L
|
L

N

N

L
|
L

G

G

R

Q

R
|
R

E

Q

P

P

E

E

L

I

Y
|
Y

G

G

R

S

T

D

T

T

L

L

E

A

E

D

L

V

E

E

A

A

L

L

C

C

E

V

A

K

W

A

G

A

A

A

E

A

L

H

G

G

L

G

G

T

V

V

V

D

F

F

R

R

Q

Q

S

S

N

N

Y

H

E

E

G

G

Q

E

L

L

I

V

D

D

W

W

V

I

Q

H

Q

E

A

A

H

-

E

R

E

L

G

N

F

H

L

C

A

G

I

I

V

V

L

I

N
|
N

P

P

G
x
A

A
|
A

L

Y

T

S

H
|
H

Y

T

S

S

Y

V

A

A

L

I

L

L

D

D

A

A

I

L

K

N

-

T

A

C

Q

D

P

G

L

L

P

P

V

V

E

E

V

V

H
|
H

L
x
I

T
x
S

N

N

L

I

H

H

A

Q

R

R

E

E

P

P

F

F

R
|
R

Q

H

H

H

S

S

V

Y

T

V

A

S

A

Q

A

R

C

A

R

D

G

G

I

V

V

V

S

A

G

G

F

C

G

G

P

V

L

Q

S

G

Y

Y

K

V

L

F

A

G

L

V

A

E

Y

R

L

I

A

A

binding (1s,4s,5s)-1,4,5-trihydroxy-3-[3-(phenylthio)phenyl]cyclohex-2-ene-1-carboxylic acid: N15 (= N9), L16 (= L10), L18 (= L12), L19 (= L13), R22 (= R16), Y27 (= Y21), N78 (= N73), A80 (≠ G75), A81 (= A76), H84 (= H79), H105 (= H99), I106 (≠ L100), S107 (≠ T101), R116 (= R110)

2bt4A Type ii dehydroquinase inhibitor complex (see paper)
50% identity, 95% coverage: 2:139/145 of query aligns to 8:145/149 of 2bt4A

query
sites
2bt4A

V

I

L

M

I

I

L

L

N

N

G

G

P

P

N
|
N

L

L

N

N

L
|
L

L

L

G

G

R

Q

R
|
R

E

Q

P

P

E

E

L

I

Y
|
Y

G

G

R

S

T

D

T

T

L

L

E

A

E

D

L

V

E

E

A

A

L

L

C

C

E

V

A

K

W

A

G

A

A

A

E

A

L

H

G

G

L

G

G

T

V

V

V

D

F

F

R

R

Q

Q

S

S

N

N

Y

H

E

E

G

G

Q

E

L

L

I

V

D

D

W

W

V

I

Q

H

Q

E

A

A

H

-

E

R

E

L

G

N

F

H

L

C

A

G

I

I

V

V

L

I

N
|
N

P

P

G
x
A

A
|
A

L

Y

T

S

H
|
H

Y

T

S

S

Y

V

A

A

L

I

L

L

D

D

A

A

I

L

K

N

-

T

A

C

Q

D

P

G

L

L

P

P

V

V

E

E

V

V

H
|
H

L
x
I

T
x
S

N

N

L

I

H

H

A

Q

R

R

E

E

P

P

F

F

R
|
R

Q

H

H

H

S

S

V

Y

T

V

A

S

A

Q

A

R

C

A

R

D

G

G

I

V

V

V

S

A

G

G

F

C

G

G

P

V

L

Q

S

G

Y

Y

K

V

L

F

A

G

L

V

A

E

Y

R

L

I

A

A

binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N15 (= N9), L18 (= L12), R22 (= R16), Y27 (= Y21), N78 (= N73), A80 (≠ G75), A81 (= A76), H84 (= H79), H105 (= H99), I106 (≠ L100), S107 (≠ T101), R116 (= R110)

1gu1A Crystal structure of type ii dehydroquinase from streptomyces coelicolor complexed with 2,3-anhydro-quinic acid (see paper)
50% identity, 95% coverage: 2:139/145 of query aligns to 8:145/149 of 1gu1A

query
sites
1gu1A

V

I

L

M

I

I

L

L

N

N

G

G

P
|
P

N
|
N

L
|
L

N

N

L

L

L
|
L

G

G

R

Q

R
|
R

E

Q

P

P

E

E

L

I

Y
|
Y

G

G

R

S

T

D

T

T

L

L

E

A

E

D

L

V

E

E

A

A

L

L

C

C

E

V

A

K

W

A

G

A

A

A

E

A

L

H

G

G

L

G

G

T

V

V

V

D

F

F

R

R

Q

Q

S

S

N

N

Y

H

E

E

G

G

Q

E

L

L

I

V

D

D

W

W

V

I

Q

H

Q

E

A

A

H

-

E

R

E

L

G

N

F

H

L

C

A

G

I

I

V

V

L

I

N
|
N

P

P

G
x
A

A
|
A

L

Y

T

S

H
|
H

Y

T

S

S

Y

V

A

A

L

I

L

L

D

D

A

A

I

L

K

N

-

T

A

C

Q

D

P

G

L

L

P

P

V

V

E
|
E

V

V

H
|
H

L
x
I

T
x
S

N

N

L

I

H

H

A

Q

R
|
R

E

E

P

P

F

F

R
|
R

Q

H

H

H

S

S

V

Y

T

V

A

S

A

Q

A

R

C

A

R

D

G

G

I

V

V

V

S

A

G

G

F

C

G

G

P

V

L

Q

S

G

Y

Y

K

V

L

F

A

G

L

V

A

E

Y

R

L

I

A

A

active site: P14 (= P8), N15 (= N9), R22 (= R16), Y27 (= Y21), N78 (= N73), A81 (= A76), E103 (= E97), H105 (= H99), R112 (= R106)
binding 2,3 -anhydro-quinic acid: Y27 (= Y21), N78 (= N73), A80 (≠ G75), A81 (= A76), H84 (= H79), H105 (= H99), I106 (≠ L100), S107 (≠ T101), R116 (= R110)
binding glycerol: N15 (= N9), L16 (= L10), L19 (= L13), Y27 (= Y21)

1v1jA Crystal structure of type ii dehydroquintae dehydratase from streptomyces coelicolor in complex with 3-fluoro (see paper)
50% identity, 95% coverage: 2:139/145 of query aligns to 9:146/150 of 1v1jA

query
sites
1v1jA

V

I

L

M

I

I

L

L

N

N

G

G

P
|
P

N
|
N

L

L

N

N

L

L

G

G

R

Q

R
|
R

E

Q

P

P

E

E

L

I

Y
|
Y

G

G

R

S

T

D

T

T

L

L

E

A

E

D

L

V

E

E

A

A

L

L

C

C

E

V

A

K

W

A

G

A

A

A

E

A

L

H

G

G

L

G

G

T

V

V

V

D

F

F

R

R

Q

Q

S

S

N

N

Y

H

E

E

G

G

Q

E

L

L

I

V

D

D

W

W

V

I

Q

H

Q

E

A

A

H

-

E

R

E

L

G

N

F

H

L

C

A

G

I

I

V

V

L

I

N
|
N

P

P

G
x
A

A
|
A

L

Y

T

S

H
|
H

Y

T

S

S

Y

V

A

A

L

I

L

L

D

D

A

A

I

L

K

N

-

T

A

C

Q

D

P

G

L

L

P

P

V

V

E
|
E

V

V

H
|
H

L
x
I

T
x
S

N

N

L

I

H

H

A

Q

R
|
R

E

E

P

P

F

F

R
|
R

Q

H

H

H

S

S

V

Y

T

V

A

S

A

Q

A

R

C

A

R

D

G

G

I

V

V

V

S

A

G

G

F

C

G

G

P

V

L

Q

S

G

Y

Y

K

V

L

F

A

G

L

V

A

E

Y

R

L

I

A

A

active site: P15 (= P8), N16 (= N9), R23 (= R16), Y28 (= Y21), N79 (= N73), A82 (= A76), E104 (= E97), H106 (= H99), R113 (= R106)
binding 2-anhydro-3-fluoro-quinic acid: Y28 (= Y21), N79 (= N73), A81 (≠ G75), A82 (= A76), H85 (= H79), H106 (= H99), I107 (≠ L100), S108 (≠ T101), R117 (= R110)

8idrC Crystal structure of apo-form of dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
51% identity, 97% coverage: 2:141/145 of query aligns to 4:142/147 of 8idrC

query
sites
8idrC

V

I

L

L

I

L

L

L

N

N

G

G

P

P

N

N

L

L

N

N

L

M

L

L

G

G

R

K

R

R

E

E

P

P

E

D

L

I

Y

Y

G

G

R

H

T

D

T

T

L

L

E

E

E

D

L

V

E

V

A

A

L

L

C

A

E

T

A

A

W

E

G

A

A

A

E

K

L

H

G

G

L

L

G

E

V

V

V

E

F

A

R

L

Q

Q

S

S

N

N

Y

H

E

E

G

G

Q

E

L

L

I

I

D

D

W

A

V

L

Q

H

Q

N

A

A

H

-

E

R

E

G

G

T

F

H

L

I

A

G

I

C

V

V

L

I

N
|
N

P

P

G
|
G

A

G

L

L

T

T

H

H

Y

T

S

S

Y

V

A

A

L

L

D

D

A

A

I

V

K

K

A

A

Q

S

P

E

L

L

P

P

V

T

V

V

E

E

V

V

H
|
H

L
x
I

T
x
S

N

N

L

P

H

H

A

A

R

R

E

E

P

E

F

F

R

R

Q

H

H

H

S

S

V

Y

T

I

A

S

A

L

A

A

C

A

R

V

G

S

I

V

V

I

S

A

G

G

F

A

G

G

P

I

L

Q

S

G

Y

Y

K

R

L

F

A

A

L

V

A

D

Y

I

L

L

A

A

E

N

V

L

binding citrate anion: N74 (= N73), G76 (= G75), H100 (= H99), I101 (≠ L100), S102 (≠ T101)

1gtzA Structure of streptomyces coelicolor type ii dehydroquinase r23a mutant in complex with dehydroshikimate (see paper)
49% identity, 95% coverage: 2:139/145 of query aligns to 8:145/149 of 1gtzA

query
sites
1gtzA

V

I

L

M

I

I

L

L

N

N

G

G

P
|
P

N
|
N

L

L

N

N

L

L

G

G

R

Q

R
x
A

E

Q

P

P

E

E

L

I

Y
|
Y

G

G

R

S

T

D

T

T

L

L

E

A

E

D

L

V

E

E

A

A

L

L

C

C

E

V

A

K

W

A

G

A

A

A

E

A

L

H

G

G

L

G

G

T

V

V

V

D

F

F

R

R

Q

Q

S

S

N

N

Y

H

E

E

G

G

Q

E

L

L

I

V

D

D

W

W

V

I

Q

H

Q

E

A

A

H

-

E

R

E

L

G

N

F

H

L

C

A

G

I

I

V

V

L

I

N
|
N

P

P

G
x
A

A
|
A

L

Y

T

S

H
|
H

Y

T

S

S

Y

V

A

A

L

I

L

L

D

D

A

A

I

L

K

N

-

T

A

C

Q

D

P

G

L

L

P

P

V

V

E
|
E

V

V

H
|
H

L
x
I

T
x
S

N

N

L

I

H

H

A

Q

R
|
R

E

E

P

P

F

F

R
|
R

Q

H

H

H

S

S

V

Y

T

V

A

S

A

Q

A

R

C

A

R

D

G

G

I

V

V

V

S

A

G

G

F

C

G

G

P

V

L

Q

S

G

Y

Y

K

V

L

F

A

G

L

V

A

E

Y

R

L

I

A

A

active site: P14 (= P8), N15 (= N9), A22 (≠ R16), Y27 (= Y21), N78 (= N73), A81 (= A76), E103 (= E97), H105 (= H99), R112 (= R106)
binding 3-dehydroshikimate: Y27 (= Y21), A80 (≠ G75), A81 (= A76), H84 (= H79), H105 (= H99), I106 (≠ L100), S107 (≠ T101), R116 (= R110)

3n76A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with compound 5 (see paper)
51% identity, 97% coverage: 1:140/145 of query aligns to 3:141/143 of 3n76A

query
sites
3n76A

M

I

V

V

L

N

I

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L
x
R

L

L

G

G

R

R

R
|
R

E

E

P

P

E

A

L

V

Y
|
Y

G

G

R

G

T

T

L

H

E

D

E

E

L

L

E

V

A

A

L

L

C

I

E

E

A

R

W

E

G

A

A

A

E

E

L

L

G

G

L

L

G

K

V

A

V

V

F

V

R

R

Q

Q

S

S

N

D

Y

S

E

E

G

A

Q

Q

L

L

I

L

D

D

W

W

V

I

Q

H

Q

Q

A

A

H

-

E

A

E

D

G

A

F

A

L

E

A

P

I

V

V

I

L

L

N
|
N

P

A

G
|
G

A
x
G

L

L

T

T

H
|
H

Y

T

S

S

Y

V

A

A

L

L

L

R

D

D

A

A

I

C

K

A

A

E

Q

L

P

S

L

A

P

P

V

L

V

I

E
|
E

V

V

H
|
H

L
x
I

T
x
S

N

N

L

V

H

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

Q

R

H

H

S

S

V

Y

T

L

A

S

A

P

A

I

C

A

R

T

G

G

I

V

V

I

S

V

G

G

F

L

G

G

P

I

L

Q

S

G

Y

Y

K

L

L

L

A

A

L

L

A

R

Y

Y

L

L

A

A

E

E

active site: P10 (= P8), N11 (= N9), R18 (= R16), Y23 (= Y21), N74 (= N73), G77 (≠ A76), E98 (= E97), H100 (= H99), R107 (= R106)
binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N11 (= N9), R14 (≠ L12), R18 (= R16), Y23 (= Y21), N74 (= N73), G76 (= G75), G77 (≠ A76), H80 (= H79), H100 (= H99), I101 (≠ L100), S102 (≠ T101), R111 (= R110)

4b6oA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
51% identity, 97% coverage: 1:140/145 of query aligns to 3:141/142 of 4b6oA

query
sites
4b6oA

M

I

V

V

L

N

I

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

R

R

R
|
R

E

E

P

P

E

A

L

V

Y
|
Y

G

G

R

G

T

T

L

H

E

D

E

E

L

L

E

V

A

A

L

L

C

I

E

E

A

R

W

E

G

A

A

A

E

E

L

L

G

G

L

L

G

K

V

A

V

V

F

V

R

R

Q

Q

S

S

N

D

Y

S

E

E

G

A

Q

Q

L

L

I

L

D

D

W

W

V

I

Q

H

Q

Q

A

A

H

-

E

A

E

D

G

A

F

A

L

E

A

P

I

V

V

I

L

L

N
|
N

P

A

G
|
G

A
x
G

L

L

T

T

H
|
H

Y

T

S

S

Y

V

A

A

L

L

L

R

D

D

A

A

I

C

K

A

A

E

Q

L

P

S

L

A

P

P

V

L

V

I

E
|
E

V

V

H
|
H

L
x
I

T
x
S

N

N

L

V

H

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

Q

R

H

H

S

S

V

Y

T

L

A

S

A

P

A

I

C

A

R

T

G

G

I

V

V

I

S

V

G

G

F

L

G

G

P

I

L

Q

S

G

Y

Y

K

L

L

L

A

A

L

L

A

R

Y

Y

L

L

A

A

E

E

active site: P10 (= P8), N11 (= N9), R18 (= R16), Y23 (= Y21), 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 (= N9), N74 (= N73), G76 (= G75), G77 (≠ A76), H80 (= H79), H100 (= H99), I101 (≠ L100), S102 (≠ T101), R111 (= R110)

3n59C Type ii dehydroquinase from mycobacterium tuberculosis complexed with 3-dehydroshikimate (see paper)
51% identity, 97% coverage: 1:140/145 of query aligns to 3:141/142 of 3n59C

query
sites
3n59C

M

I

V

V

L

N

I

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

R

R

R
|
R

E

E

P

P

E

A

L

V

Y
|
Y

G

G

R

G

T

T

L

H

E

D

E

E

L

L

E

V

A

A

L

L

C

I

E

E

A

R

W

E

G

A

A

A

E

E

L

L

G

G

L

L

G

K

V

A

V

V

F

V

R

R

Q

Q

S

S

N

D

Y

S

E

E

G

A

Q

Q

L

L

I

L

D

D

W

W

V

I

Q

H

Q

Q

A

A

H

-

E

A

E

D

G

A

F

A

L

E

A

P

I

V

V

I

L

L

N
|
N

P

A

G
|
G

A
x
G

L

L

T

T

H
|
H

Y

T

S

S

Y

V

A

A

L

L

L

R

D

D

A

A

I

C

K

A

A

E

Q

L

P

S

L

A

P

P

V

L

V

I

E
|
E

V

V

H
|
H

L
x
I

T
x
S

N

N

L

V

H

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

Q

R

H

H

S

S

V

Y

T

L

A

S

A

P

A

I

C

A

R

T

G

G

I

V

V

I

S

V

G

G

F

L

G

G

P

I

L

Q

S

G

Y

Y

K

L

L

L

A

A

L

L

A

R

Y

Y

L

L

A

A

E

E

active site: P10 (= P8), N11 (= N9), R18 (= R16), N74 (= N73), G77 (≠ A76), E98 (= E97), H100 (= H99), R107 (= R106)
binding (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid: R18 (= R16), Y23 (= Y21), G76 (= G75), G77 (≠ A76), H80 (= H79), H100 (= H99), I101 (≠ L100), S102 (≠ T101), R111 (= R110)

4b6pA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-perfluorobenzyl-3-dehydroquinic acid (see paper)
51% identity, 97% coverage: 1:140/145 of query aligns to 2:140/142 of 4b6pA

query
sites
4b6pA

M

I

V

V

L

N

I

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L
|
L

G

G

R

R

R
|
R

E

E

P

P

E

A

L

V

Y
|
Y

G

G

R

G

T

T

L

H

E

D

E

E

L

L

E

V

A

A

L

L

C

I

E

E

A

R

W

E

G

A

A

A

E

E

L

L

G

G

L

L

G

K

V

A

V

V

F

V

R

R

Q

Q

S

S

N

D

Y

S

E

E

G

A

Q

Q

L

L

I

L

D

D

W

W

V

I

Q

H

Q

Q

A

A

H

-

E

A

E

D

G

A

F

A

L

E

A

P

I

V

V

I

L

L

N
|
N

P

A

G
|
G

A
x
G

L

L

T

T

H
|
H

Y

T

S

S

Y

V

A

A

L

L

L

R

D

D

A

A

I

C

K

A

A

E

Q

L

P

S

L

A

P

P

V

L

V

I

E
|
E

V

V

H
|
H

L
x
I

T
x
S

N

N

L

V

H

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

Q

R

H

H

S

S

V

Y

T

L

A

S

A

P

A

I

C

A

R

T

G

G

I

V

V

I

S

V

G

G

F

L

G

G

P

I

L

Q

S

G

Y

Y

K

L

L

L

A

A

L

L

A

R

Y

Y

L

L

A

A

E

E

active site: P9 (= P8), N10 (= N9), R17 (= R16), Y22 (= Y21), 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 (= N9), L14 (= L13), R17 (= R16), Y22 (= Y21), N73 (= N73), G75 (= G75), G76 (≠ A76), H79 (= H79), H99 (= H99), I100 (≠ L100), S101 (≠ T101), R110 (= R110)

Query Sequence

>WP_003044442.1 NCBI__GCF_001280255.1:WP_003044442.1
MVLILNGPNLNLLGRREPELYGRTTLEELEALCEAWGAELGLGVVFRQSNYEGQLIDWVQ
QAHEEGFLAIVLNPGALTHYSYALLDAIKAQPLPVVEVHLTNLHAREPFRQHSVTAAACR
GIVSGFGPLSYKLALAYLAEVLEVG

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