SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_011938718.1 NCBI__GCF_000016745.1:WP_011938718.1 to proteins with known functional sites using BLASTp with E ≤ 0.001.

Or try Sites on a Tree, PaperBLAST, Conserved Domains, or compare to all protein structures

Found 20 (the maximum) hits to proteins with known functional sites (download)

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)
50% identity, 97% coverage: 1:140/144 of query aligns to 1:143/167 of Q48255

query
sites
Q48255

M

M

K

K

I

I

L

L

V

V

L

I

H

Q

G

G

P

P

N

N

L

L

N

N

M

M

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G

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H

R

R

E

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P

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Y

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A

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C

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E

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-

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-

N

L

L

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D

V

V

E

E

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L

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E

I

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Y

F

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N

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E

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D

D

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K

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V

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G

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S

-

D

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Y

D

E

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G

I

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I

I

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N

P

P

A

G

A

A

Y

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H

T

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S

V

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A

A

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D

A

A

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A

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A

A

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K

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P

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H

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L

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T

N

N

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I

H

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A

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F

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R

T

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K

N

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S

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Y

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Y

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N

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M

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A

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M

A

A

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M

F

V

N

N

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

4b6rA Structure of helicobacter pylori type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
50% identity, 97% coverage: 1:140/144 of query aligns to 1:143/157 of 4b6rA

query
sites
4b6rA

M

M

K

K

I

I

L

L

V

V

L

I

H

Q

G

G

P
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P

N
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N

L

L

N

N

M

M

L

L

G

G

T

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R
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R

E

D

P

P

E

R

V

L

Y
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Y

G

G

K

M

M

V

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T

L

L

D

D

D

Q

I

I

D

H

S

E

T

I

L

M

K

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E

T

L

F

A

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C

K

E

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-

G

-

N

L

L

G

D

V

V

E

E

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L

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E

I

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Y

F

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Q

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N

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E

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G

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E

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D

D

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K

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V

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G

S

S

-

D

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Y

D

E

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G

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L

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I

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N

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P

A
x
G

A
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A

Y

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H
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H

T

T

S

S

V

I

A

A

I

I

R

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D
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D

A

A

I

I

A

M

A
x
L

T

A

A

G

L

K

P

P

T

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V

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E
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E

V

V

H
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H

L
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L

S
x
T

N

N

I

I

H

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R

E

E

F

F

R
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R

T

K

K

N

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S

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Y

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A

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A

A

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G

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N

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N76 (= N73), A79 (= A76), E100 (= E97), H102 (= H99), R109 (= R106)
binding (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: Y22 (= Y22), N76 (= N73), G78 (≠ A75), A79 (= A76), H82 (= H79), D89 (= D86), L93 (≠ A90), H102 (= H99), L103 (= L100), T104 (≠ S101), R113 (= R110)

4b6sA Structure of helicobacter pylori type ii dehydroquinase inhibited by (2s)-2-perfluorobenzyl-3-dehydroquinic acid (see paper)
50% identity, 97% coverage: 1:140/144 of query aligns to 1:143/158 of 4b6sA

query
sites
4b6sA

M

M

K

K

I

I

L

L

V

V

L

I

H

Q

G

G

P
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P

N
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N

L

L

N

N

M

M

L
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L

G

G

T

H

R
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R

E

D

P

P

E

R

V

L

Y
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Y

G

G

K

M

M

V

T

T

L

L

D

D

D

Q

I

I

D

H

S

E

T

I

L

M

K

Q

E

T

L

F

A

V

C

K

E

Q

-

G

-

N

L

L

G

D

V

V

E

E

L

L

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E

I

F

Y

F

Q

Q

S

T

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N

S

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E

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G

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D

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K

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G

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I

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x
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A
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Y

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H

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A

A

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A

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A

A

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A

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A

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H
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S
x
T

N

N

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H

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R

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E

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F

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R

T

K

K

N

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S

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A

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Y

Y

L

N

L

M

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L

L

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M

A

A

L

M

F

V

N

N

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N76 (= N73), A79 (= A76), E100 (= E97), H102 (= H99), R109 (= 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), Y22 (= Y22), N76 (= N73), G78 (≠ A75), A79 (= A76), H82 (= H79), H102 (= H99), L103 (= L100), T104 (≠ S101), R113 (= R110)

2xb9A Structure of helicobacter pylori type ii dehydroquinase in complex with inhibitor compound (2r)-2-(4-methoxybenzyl)-3-dehydroquinic acid (see paper)
50% identity, 97% coverage: 1:140/144 of query aligns to 1:143/158 of 2xb9A

query
sites
2xb9A

M

M

K

K

I

I

L

L

V

V

L

I

H

Q

G

G

P
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P

N
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N

L

L

N

N

M

M

L

L

G

G

T

H

R
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R

E

D

P

P

E

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V

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Y
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Y

G

G

K

M

M

V

T

T

L

L

D

D

D

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I

I

D

H

S

E

T

I

L

M

K

Q

E

T

L

F

A

V

C

K

E

Q

-

G

-

N

L

L

G

D

V

V

E

E

L

L

T

E

I

F

Y

F

Q

Q

S

T

N

N

S

F

E

E

G

G

A

E

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I

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I

D

D

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K

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I

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Q

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E

A

S

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V

G

G

S

S

-

D

F

Y

D

E

G

G

I

I

L

I

I

I

N
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N

P

P

A

G

A
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A

Y

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H
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H

T

T

S

S

V

I

A

A

I

I

R

A

D

D

A

A

I

I

A

M

A

L

T

A

A

G

L

K

P

P

T

V

V

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E
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E

V

V

H
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H

L
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L

S
x
T

N

N

I

I

H

Q

S

A

R
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R

E

E

F

F

R
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R

T

K

K

N

S

S

F

Y

V

T

A

G

P

A

I

A

A

C

L

G

G

G

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I

I

S

M

G

G

F

F

G

G

A

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D

L

S

G

Y

Y

L

N

L

M

G

A

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L

R

M

A

A

L

M

F

V

N

N

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), 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 (= N10), Y22 (= Y22), N76 (= N73), A79 (= A76), H82 (= H79), H102 (= H99), L103 (= L100), T104 (≠ S101), R113 (= R110)

1j2yA Crystal structure of the type ii 3-dehydroquinase (see paper)
50% identity, 97% coverage: 1:140/144 of query aligns to 1:143/158 of 1j2yA

query
sites
1j2yA

M

M

K

K

I

I

L

L

V

V

L

I

H

Q

G

G

P
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P

N
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N

L

L

N

N

M

M

L

L

G

G

T

H

R
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R

E

D

P

P

E

R

V

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Y
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Y

G

G

K

M

M

V

T

T

L

L

D

D

D

Q

I

I

D

H

S

E

T

I

L

M

K

Q

E

T

L

F

A

V

C

K

E

Q

-

G

-

N

L

L

G

D

V

V

E

E

L

L

T

E

I

F

Y

F

Q

Q

S

T

N

N

S

F

E

E

G

G

A

E

L

I

V

I

D

D

K

K

I

I

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Q

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E

A

S

V

V

G

G

S

S

-

D

F

Y

D

E

G

G

I

I

L

I

I

I

N
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N

P

P

A
x
G

A
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A

Y

F

T

S

H
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H

T

T

S

S

V

I

A

A

I

I

R

A

D

D

A

A

I

I

A

M

A

L

T

A

A

G

L

K

P

P

T

V

V

I

E
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E

V

V

H
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H

L
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L

S
x
T

N

N

I

I

H

Q

S

A

R
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R

E

E

F

F

R
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R

T

K

K

N

S

S

F

Y

V

T

A

G

P

A

I

A

A

C

L

G

G

G

Q

V

I

I

S

M

G

G

F

F

G

G

A

P

D

L

S

G

Y

Y

L

N

L

M

G

A

L

L

R

M

A

A

L

M

F

V

N

N

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N76 (= N73), A79 (= A76), E100 (= E97), H102 (= H99), R109 (= R106)
binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: Y22 (= Y22), N76 (= N73), G78 (≠ A75), H82 (= H79), H102 (= H99), L103 (= L100), T104 (≠ S101), 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)
50% identity, 97% coverage: 1:140/144 of query aligns to 1:143/153 of 2xd9A

query
sites
2xd9A

M

M

K

K

I

I

L

L

V

V

L

I

H

Q

G

G

P
|
P

N
|
N

L

L

N

N

M

M

L
|
L

G

G

T

H

R
|
R

E

D

P

P

E

R

V

L

Y
|
Y

G

G

K

M

M

V

T

T

L

L

D

D

D

Q

I

I

D

H

S

E

T

I

L

M

K

Q

E

T

L

F

A

V

C

K

E

Q

-

G

-

N

L

L

G

D

V

V

E

E

L

L

T

E

I

F

Y

F

Q

Q

S

T

N

N

S

F

E

E

G

G

A

E

L

I

V

I

D

D

K

K

I

I

Q

Q

S

E

A

S

V

V

G

G

S

S

-

D

F

Y

D

E

G

G

I

I

L

I

I

I

N
|
N

P

P

A
x
G

A
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A

Y

F

T

S

H
|
H

T

T

S

S

V

I

A

A

I

I

R

A

D

D

A

A

I

I

A

M

A

L

T

A

A

G

L

K

P

P

T

V

V

I

E
|
E

V

V

H
|
H

L
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L

S
x
T

N

N

I

I

H

Q

S

A

R
|
R

E

E

F

F

R
|
R

T

K

K

N

S

S

F

Y

V

T

A

G

P

A

I

A

A

C

L

G

G

G

Q

V

I

I

S

M

G

G

F

F

G

G

A

P

D

L

S

G

Y

Y

L

N

L

M

G

A

L

L

R

M

A

A

L

M

F

V

N

N

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), 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 (= N10), L14 (= L14), Y22 (= Y22), N76 (= N73), G78 (≠ A75), A79 (= A76), H82 (= H79), H102 (= H99), L103 (= L100), T104 (≠ S101), R113 (= R110)

2wksA Structure of helicobacter pylori type ii dehydroquinase with a new carbasugar-thiophene inhibitor. (see paper)
50% identity, 97% coverage: 1:140/144 of query aligns to 1:143/153 of 2wksA

query
sites
2wksA

M

M

K

K

I

I

L

L

V

V

L

I

H

Q

G

G

P
|
P

N
|
N

L
|
L

N

N

M

M

L

L

G

G

T

H

R
|
R

E

D

P

P

E

R

V

L

Y
|
Y

G

G

K

M

M

V

T

T

L

L

D

D

D

Q

I

I

D

H

S

E

T

I

L

M

K

Q

E

T

L

F

A

V

C

K

E

Q

-

G

-

N

L

L

G

D

V

V

E

E

L

L

T

E

I

F

Y

F

Q

Q

S

T

N

N

S

F

E

E

G

G

A

E

L

I

V

I

D

D

K

K

I

I

Q

Q

S

E

A

S

V

V

G

G

S

S

-

D

F

Y

D

E

G

G

I

I

L

I

I

I

N
|
N

P

P

A
x
G

A
|
A

Y

F

T

S

H
|
H

T

T

S

S

V

I

A

A

I

I

R

A

D

D

A

A

I

I

A

M

A

L

T

A

A

G

L

K

P

P

T

V

V

I

E
|
E

V

V

H
|
H

L
|
L

S
x
T

N

N

I

I

H

Q

S

A

R
|
R

E

E

F

F

R
|
R

T

K

K

N

S

S

F

Y

V

T

A

G

P

A

I

A

A

C

L

G

G

G

Q

V

I

I

S

M

G

G

F

F

G

G

A

P

D

L

S

G

Y

Y

L

N

L

M

G

A

L

L

R

M

A

A

L

M

F

V

N

N

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), 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 (= L11), Y22 (= Y22), N76 (= N73), G78 (≠ A75), A79 (= A76), H82 (= H79), H102 (= H99), L103 (= L100), T104 (≠ S101), R113 (= R110)

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)
50% identity, 97% coverage: 1:140/144 of query aligns to 1:143/150 of 2xdaA

query
sites
2xdaA

M

M

K

K

I

I

L

L

V

V

L

I

H

Q

G

G

P
|
P

N
|
N

L
|
L

N

N

M
|
M

L

L

G

G

T

H

R
|
R

E

D

P

P

E

R

V

L

Y
|
Y

G

G

K

M

M

V

T

T

L

L

D

D

D

Q

I

I

D

H

S

E

T

I

L

M

K

Q

E

T

L

F

A

V

C

K

E

Q

-

G

-

N

L

L

G

D

V

V

E

E

L

L

T

E

I

F

Y

F

Q

Q

S

T

N

N

S

F

E

E

G

G

A

E

L

I

V

I

D

D

K

K

I

I

Q

Q

S

E

A

S

V

V

G

G

S

S

-

D

F

Y

D

E

G

G

I

I

L

I

I

I

N
|
N

P

P

A

G

A
|
A

Y

F

T

S

H
|
H

T

T

S

S

V

I

A

A

I

I

R

A

D

D

A

A

I

I

A

M

A

L

T

A

A

G

L

K

P

P

T

V

V

I

E
|
E

V

V

H
|
H

L
|
L

S
x
T

N

N

I

I

H

Q

S

A

R
|
R

E

E

F

F

R
|
R

T

K

K

N

S

S

F

Y

V

T

A

G

P

A

I

A

A

C

L

G

G

G

Q

V

I

I

S

M

G

G

F

F

G

G

A

P

D

L

S

G

Y

Y

L

N

L

M

G

A

L

L

R

M

A

A

L

M

F

V

N

N

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), 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 (= N10), L11 (= L11), M13 (= M13), Y22 (= Y22), N76 (= N73), A79 (= A76), H82 (= H79), H102 (= H99), L103 (= L100), T104 (≠ S101), R113 (= R110)

2c4wA Type ii dehydroquinase from h. Pylori in complex with ah9095 (see paper)
50% identity, 97% coverage: 1:140/144 of query aligns to 10:152/168 of 2c4wA

query
sites
2c4wA

M

M

K

K

I

I

L

L

V

V

L

I

H

Q

G

G

P
|
P

N
|
N

L
|
L

N

N

M

M

L
|
L

G

G

T

H

R
|
R

E
x
D

P

P

E

R

V

L

Y
|
Y

G

G

K

M

M

V

T

T

L

L

D

D

D

Q

I

I

D

H

S

E

T

I

L

M

K

Q

E

T

L

F

A

V

C

K

E

Q

-

G

-

N

L

L

G

D

V

V

E

E

L

L

T

E

I

F

Y

F

Q

Q

S

T

N

N

S

F

E

E

G

G

A

E

L

I

V

I

D

D

K

K

I

I

Q

Q

S

E

A

S

V

V

G

G

S

S

-

E

F

Y

D

E

G

G

I

I

L

I

I

I

N
|
N

P

P

A
x
G

A
|
A

Y

F

T

S

H
|
H

T

T

S

S

V

I

A

A

I

I

R

A

D

D

A

A

I

I

A

M

A

L

T

A

A

G

L

K

P

P

T

V

V

I

E
|
E

V

V

H
|
H

L
|
L

S
x
T

N

N

I
|
I

H

Q

S

A

R
|
R

E

E

F

F

R
|
R

T

K

K

N

S

S

F

Y

V

T

A

G

P

A

I

A

A

C

L

G

G

G

Q

V

I

I

S

M

G

G

F

F

G

G

A

P

D

L

S

G

Y

Y

L

N

L

M

G

A

L

L

R

M

A

A

L

M

F

V

N

N

active site: P18 (= P9), N19 (= N10), R26 (= R17), Y31 (= Y22), N85 (= N73), A88 (= A76), E109 (= E97), H111 (= H99), R118 (= R106)
binding n-tetrazol-5-yl 9-oxo-9h-xanthene-2 sulphonamide: L20 (= L11), L23 (= L14), D27 (≠ E18), G87 (≠ A75), H91 (= H79), H111 (= H99), L112 (= L100), T113 (≠ S101), I115 (= I103), R122 (= R110)

5ydbA Crystal structure of the complex of type ii dehydroquinate dehydratase from acinetobacter baumannii with dehydroquinic acid at 1.76 angstrom resolution
54% identity, 92% coverage: 3:135/144 of query aligns to 3:136/145 of 5ydbA

query
sites
5ydbA

I

I

L

L

V

V

L

I

H

H

G

G

P
|
P

N
|
N

L

L

N

N

M

L

L

L

G

G

T

K

R
|
R

E

E

P

P

E

E

V

V

Y
|
Y

G

G

K

H

M

L

T

T

L

L

D

D

D

N

I

I

D

N

S

R

T

Q

L

L

K

I

E

A

L

Q

A

A

C

E

E

Q

L

A

G

S

V

I

E

T

L

L

T

D

I

T

Y

F

Q

Q

S

S

N

N

S

W

E

E

G

G

A

A

L

I

V

V

D

D

K

R

I

I

-

H

Q

Q

S

A

A

Q

V

T

G

E

S

G

F

V

D

K

G

L

I

I

L

I

I

I

N
|
N

P

P

A
|
A

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

R

R

D

D

A

A

I

L

A

L

A

G

T

V

A

A

L

I

P

P

T

F

V

I

E
|
E

V

V

H
|
H

L
|
L

S
|
S

N

N

I

V

H

H

S

A

R
|
R

E

E

E

A

F

F

R
|
R

T

H

K

H

S

S

F

Y

V

L

A

S

P

D

I

K

A

A

L

I

G

G

Q

V

I

I

S

C

G

G

F

L

G

G

A

A

D

K

S

G

Y

Y

L

S

L

F

G

A

L

L

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N74 (= N73), A77 (= A76), E98 (= E97), H100 (= H99), R107 (= R106)
binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: N74 (= N73), A76 (= A75), A77 (= A76), H80 (= H79), H100 (= H99), L101 (= L100), S102 (= S101), R111 (= R110)

5b6pB Structure of the dodecameric type-ii dehydrogenate dehydratase from acinetobacter baumannii at 2.00 a resolution (see paper)
54% identity, 92% coverage: 3:135/144 of query aligns to 3:136/145 of 5b6pB

query
sites
5b6pB

I

I

L

L

V

V

L

I

H

H

G

G

P
|
P

N
|
N

L

L

N

N

M

L

L

L

G

G

T

K

R
|
R

E

E

P

P

E

E

V

V

Y
|
Y

G

G

K

H

M

L

T

T

L

L

D

D

D

N

I

I

D

N

S

R

T

Q

L

L

K

I

E

A

L

Q

A

A

C

E

E

Q

L

A

G

S

V

I

E

T

L

L

T

D

I

T

Y

F

Q

Q

S

S

N

N

S

W

E

E

G

G

A

A

L

I

V

V

D

D

K

R

I

I

-

H

Q

Q

S

A

A

Q

V

T

G

E

S

G

F

V

D

K

G

L

I

I

L

I

I

I

N
|
N

P

P

A

A

A
|
A

Y

L

T

T

H

H

T

T

S

S

V

V

A

A

I

L

R

R

D

D

A

A

I

L

A

L

A

G

T

V

A

A

L

I

P

P

T

F

V

I

E
|
E

V

V

H
|
H

L
|
L

S
|
S

N

N

I

V

H

H

S

A

R
|
R

E

E

E

A

F

F

R

R

T

H

K

H

S

S

F

Y

V

L

A

S

P

D

I

K

A

A

L

I

G

G

Q

V

I

I

S

C

G

G

F

L

G

G

A

A

D

K

S

G

Y

Y

L

S

L

F

G

A

L

L

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N74 (= N73), A77 (= A76), E98 (= E97), H100 (= H99), R107 (= R106)
binding sulfate ion: N74 (= N73), H100 (= H99), L101 (= L100), S102 (= S101)

8idrC Crystal structure of apo-form of dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
49% identity, 99% coverage: 2:143/144 of query aligns to 3:144/147 of 8idrC

query
sites
8idrC

K

K

I

I

L

L

V

L

L

L

H

N

G

G

P

P

N

N

L

L

N

N

M

M

L

L

G

G

T

K

R

R

E

E

P

P

E

D

V

I

Y

Y

G

G

K

H

M

D

T

T

L

L

D

E

D

D

I

V

D

V

S

A

T

L

L

A

K

T

E

A

L

E

A

A

C

A

E

K

L

H

G

G

V

L

E

E

L

V

T

E

I

A

Y

L

Q

Q

S

S

N

N

S

H

E

E

G

G

A

E

L

L

V

I

D

D

K

A

I

L

Q

H

S

N

A

A

V

R

G

G

S

T

F

H

D

I

G

G

I

C

L

V

I

I

N
|
N

P

P

A
x
G

A

G

Y

L

T

T

H

H

T

T

S

S

V

V

A

A

I

L

R

L

D

D

A

A

I

V

A

K

A

A

T

S

A

E

L

L

P

P

T

T

V

V

E

E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

P

H

H

S

A

R

R

E

E

F

F

R

R

T

H

K

H

S

S

F

Y

V

I

A

S

P

L

I

A

A

A

L

V

G

S

Q

V

I

I

S

A

G

G

F

A

G

G

A

I

D

Q

S

G

Y

Y

L

R

L

F

G

A

L

V

R

D

A

I

L

L

F

A

N

N

H

L

N

K

K

K

binding citrate anion: N74 (= N73), G76 (≠ A75), H100 (= H99), I101 (≠ L100), S102 (= S101)

3n76A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with compound 5 (see paper)
47% identity, 95% coverage: 5:141/144 of query aligns to 6:142/143 of 3n76A

query
sites
3n76A

V

V

L

I

H

N

G

G

P
|
P

N
|
N

L

L

N

G

M
x
R

L

L

G

G

T

R

R
|
R

E

E

P

P

E

A

V

V

Y
|
Y

G

G

K

G

M

T

T

T

L

H

D

D

D

E

I

L

D

V

S

A

T

L

L

I

K

E

E

R

L

E

A

A

C

A

E

E

L

L

G

G

V

L

E

K

L

A

T

V

I

V

Y

R

Q

Q

S

S

N

D

S

S

E

E

G

A

A

Q

L

L

V

L

D

D

K

W

I

I

Q

H

S

Q

A

A

V

A

G

D

S

A

F

A

D

E

G

P

I

V

L

I

I

L

N
|
N

P

A

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

R

R

D

D

A

A

I

C

A

A

A

E

T

L

A

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

H

H

S

A

R
|
R

E

E

F

F

R
|
R

T

R

K

H

S

S

F

Y

V

L

A

S

P

P

I

I

A

A

L

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

A

I

D

Q

S

G

Y

Y

L

L

G

A

L

L

R

R

A

Y

L

L

F

A

N

E

H

H

active site: P10 (= P9), N11 (= N10), R18 (= R17), Y23 (= Y22), 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 (= N10), R14 (≠ M13), R18 (= R17), Y23 (= Y22), N74 (= N73), G76 (≠ A75), G77 (≠ A76), H80 (= H79), H100 (= H99), I101 (≠ L100), S102 (= S101), R111 (= R110)

4b6oA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
47% identity, 95% coverage: 5:141/144 of query aligns to 6:142/142 of 4b6oA

query
sites
4b6oA

V

V

L

I

H

N

G

G

P
|
P

N
|
N

L

L

N

G

M

R

L

L

G

G

T

R

R
|
R

E

E

P

P

E

A

V

V

Y
|
Y

G

G

K

G

M

T

T

T

L

H

D

D

D

E

I

L

D

V

S

A

T

L

L

I

K

E

E

R

L

E

A

A

C

A

E

E

L

L

G

G

V

L

E

K

L

A

T

V

I

V

Y

R

Q

Q

S

S

N

D

S

S

E

E

G

A

A

Q

L

L

V

L

D

D

K

W

I

I

Q

H

S

Q

A

A

V

A

G

D

S

A

F

A

D

E

G

P

I

V

L

I

I

L

N
|
N

P

A

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

R

R

D

D

A

A

I

C

A

A

A

E

T

L

A

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

H

H

S

A

R
|
R

E

E

F

F

R
|
R

T

R

K

H

S

S

F

Y

V

L

A

S

P

P

I

I

A

A

L

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

A

I

D

Q

S

G

Y

Y

L

L

G

A

L

L

R

R

A

Y

L

L

F

A

N

E

H

H

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 (≠ A75), G77 (≠ A76), H80 (= H79), H100 (= H99), I101 (≠ L100), S102 (= S101), R111 (= R110)

3n59C Type ii dehydroquinase from mycobacterium tuberculosis complexed with 3-dehydroshikimate (see paper)
47% identity, 95% coverage: 5:141/144 of query aligns to 6:142/142 of 3n59C

query
sites
3n59C

V

V

L

I

H

N

G

G

P
|
P

N
|
N

L

L

N

G

M

R

L

L

G

G

T

R

R
|
R

E

E

P

P

E

A

V

V

Y
|
Y

G

G

K

G

M

T

T

T

L

H

D

D

D

E

I

L

D

V

S

A

T

L

L

I

K

E

E

R

L

E

A

A

C

A

E

E

L

L

G

G

V

L

E

K

L

A

T

V

I

V

Y

R

Q

Q

S

S

N

D

S

S

E

E

G

A

A

Q

L

L

V

L

D

D

K

W

I

I

Q

H

S

Q

A

A

V

A

G

D

S

A

F

A

D

E

G

P

I

V

L

I

I

L

N
|
N

P

A

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

R

R

D

D

A

A

I

C

A

A

A

E

T

L

A

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

H

H

S

A

R
|
R

E

E

F

F

R
|
R

T

R

K

H

S

S

F

Y

V

L

A

S

P

P

I

I

A

A

L

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

A

I

D

Q

S

G

Y

Y

L

L

G

A

L

L

R

R

A

Y

L

L

F

A

N

E

H

H

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 (≠ A75), G77 (≠ A76), H80 (= H79), H100 (= H99), I101 (≠ L100), S102 (= S101), R111 (= R110)

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)
47% identity, 95% coverage: 5:141/144 of query aligns to 5:141/141 of 4kiwA

query
sites
4kiwA

V

V

L

I

H

N

G

G

P
|
P

N
|
N

L
|
L

N

G

M
x
R

L
|
L

G

G

T

R

R
|
R

E

E

P

P

E

A

V

V

Y
|
Y

G

G

K

G

M

T

T

T

L

H

D

D

D

E

I

L

D

V

S

A

T

L

L

I

K

E

E

R

L

E

A

A

C

A

E

E

L

L

G

G

V

L

E

K

L

A

T

V

I

V

Y

R

Q

Q

S

S

N

D

S

S

E

E

G

A

A

Q

L

L

V

L

D

D

K

W

I

I

Q

H

S

Q

A

A

V

A

G

D

S

A

F

A

D

E

G

P

I

V

L

I

I

L

N
|
N

P

A

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

R

R

D

D

A

A

I

C

A

A

A

E

T

L

A

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I
x
V

H

H

S

A

R
|
R

E

E

F

F

R
|
R

T

R

K

H

S

S

F

Y

V

L

A

S

P

P

I

I

A

A

L

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

A

I

D

Q

S

G

Y

Y

L

L

G

A

L

L

R

R

A

Y

L

L

F

A

N

E

H

H

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 (≠ M13), L14 (= L14), Y22 (= Y22), N73 (= N73), G75 (≠ A75), G76 (≠ A76), H79 (= H79), H99 (= H99), I100 (≠ L100), S101 (= S101), V103 (≠ I103), 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)
47% identity, 95% coverage: 5:141/144 of query aligns to 5:141/141 of 4kiuA

query
sites
4kiuA

V

V

L

I

H

N

G

G

P
|
P

N
|
N

L

L

N

G

M
x
R

L
|
L

G

G

T

R

R
|
R

E
|
E

P

P

E

A

V

V

Y
|
Y

G

G

K

G

M

T

T

T

L

H

D

D

D

E

I

L

D

V

S

A

T

L

L

I

K

E

E

R

L

E

A

A

C

A

E

E

L

L

G

G

V

L

E

K

L

A

T

V

I

V

Y

R

Q

Q

S

S

N

D

S

S

E

E

G

A

A

Q

L

L

V

L

D

D

K

W

I

I

Q

H

S

Q

A

A

V

A

G

D

S

A

F

A

D

E

G

P

I

V

L

I

I

L

N
|
N

P

A

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

R

R

D

D

A

A

I

C

A

A

A

E

T

L

A

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

H

H

S

A

R
|
R

E

E

F

F

R
|
R

T

R

K

H

S

S

F

Y

V

L

A

S

P

P

I

I

A

A

L

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

A

I

D

Q

S

G

Y

Y

L

L

G

A

L

L

R

R

A

Y

L

L

F

A

N

E

H

H

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 (≠ M13), L14 (= L14), E18 (= E18), Y22 (= Y22), G75 (≠ A75), H79 (= H79), H99 (= H99), I100 (≠ L100), 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)
47% identity, 95% coverage: 5:141/144 of query aligns to 5:141/141 of 4ciwA

query
sites
4ciwA

V

V

L

I

H

N

G

G

P
|
P

N
|
N

L

L

N

G

M

R

L

L

G

G

T

R

R
|
R

E

E

P

P

E

A

V

V

Y
|
Y

G

G

K

G

M

T

T

T

L

H

D

D

D

E

I

L

D

V

S

A

T

L

L

I

K

E

E

R

L

E

A

A

C

A

E

E

L

L

G

G

V

L

E

K

L

A

T

V

I

V

Y

R

Q

Q

S

S

N

D

S

S

E

E

G

A

A

Q

L

L

V

L

D

D

K

W

I

I

Q

H

S

Q

A

A

V

A

G

D

S

A

F

A

D

E

G

P

I

V

L

I

I

L

N
|
N

P

A

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

R

R

D

D

A

A

I

C

A

A

A

E

T

L

A

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

H

H

S

A

R
|
R

E

E

F

F

R
|
R

T

R

K

H

S

S

F

Y

V

L

A

S

P

P

I

I

A

A

L

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

A

I

D

Q

S

G

Y

Y

L

L

G

A

L

L

R

R

A

Y

L

L

F

A

N

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,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid: Y22 (= Y22), N73 (= N73), G75 (≠ A75), G76 (≠ A76), H79 (= H79), H99 (= H99), I100 (≠ L100), S101 (= S101), R110 (= R110)

3n87A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 3 (see paper)
47% identity, 95% coverage: 5:141/144 of query aligns to 5:141/141 of 3n87A

query
sites
3n87A

V

V

L

I

H

N

G

G

P
|
P

N
|
N

L

L

N

G

M

R

L

L

G

G

T

R

R
|
R

E

E

P

P

E

A

V

V

Y
|
Y

G

G

K

G

M

T

T

T

L

H

D

D

D

E

I

L

D

V

S

A

T

L

L

I

K

E

E

R

L

E

A

A

C

A

E

E

L

L

G

G

V

L

E

K

L

A

T

V

I

V

Y

R

Q

Q

S

S

N

D

S

S

E

E

G

A

A

Q

L

L

V

L

D

D

K

W

I

I

Q

H

S

Q

A

A

V

A

G

D

S

A

F

A

D

E

G

P

I

V

L

I

I

L

N
|
N

P

A

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

R

R

D

D

A

A

I

C

A

A

A

E

T

L

A

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

H

H

S

A

R
|
R

E

E

F

F

R
|
R

T

R

K

H

S

S

F

Y

V

L

A

S

P

P

I

I

A

A

L

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

A

I

D

Q

S

G

Y

Y

L

L

G

A

L

L

R

R

A

Y

L

L

F

A

N

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,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N10), Y22 (= Y22), N73 (= N73), G75 (≠ A75), G76 (≠ A76), H79 (= H79), H99 (= H99), I100 (≠ L100), S101 (= S101), R110 (= R110)

3n86A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 4 (see paper)
47% identity, 95% coverage: 5:141/144 of query aligns to 5:141/141 of 3n86A

query
sites
3n86A

V

V

L

I

H

N

G

G

P
|
P

N
|
N

L

L

N

G

M
x
R

L

L

G

G

T

R

R
|
R

E
|
E

P

P

E

A

V

V

Y
|
Y

G

G

K

G

M

T

T

T

L

H

D

D

D

E

I

L

D

V

S

A

T

L

L

I

K

E

E

R

L

E

A

A

C

A

E

E

L

L

G

G

V

L

E

K

L

A

T

V

I

V

Y

R

Q

Q

S

S

N

D

S

S

E

E

G

A

A

Q

L

L

V

L

D

D

K

W

I

I

Q

H

S

Q

A

A

V

A

G

D

S

A

F

A

D

E

G

P

I

V

L

I

I

L

N
|
N

P

A

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

R

R

D
|
D

A

A

I

C

A

A

A
x
E

T

L

A

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

H

H

S

A

R
|
R

E

E

F

F

R
|
R

T

R

K

H

S

S

F

Y

V

L

A

S

P

P

I

I

A

A

L

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

A

I

D

Q

S

G

Y

Y

L

L

G

A

L

L

R

R

A

Y

L

L

F

A

N

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,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N10), R13 (≠ M13), E18 (= E18), Y22 (= Y22), N73 (= N73), G75 (≠ A75), G76 (≠ A76), H79 (= H79), D86 (= D86), E90 (≠ A90), H99 (= H99), I100 (≠ L100), S101 (= S101), R110 (= R110)

Query Sequence

>WP_011938718.1 NCBI__GCF_000016745.1:WP_011938718.1
MKILVLHGPNLNMLGTREPEVYGKMTLDDIDSTLKELACELGVELTIYQSNSEGALVDKI
QSAVGSFDGILINPAAYTHTSVAIRDAIAATALPTVEVHLSNIHSREEFRTKSFVAPIAL
GQISGFGADSYLLGLRALFNHNKK

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