SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_012466065.1 NCBI__GCF_000020465.1:WP_012466065.1 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)

5ydbA Crystal structure of the complex of type ii dehydroquinate dehydratase from acinetobacter baumannii with dehydroquinic acid at 1.76 angstrom resolution
46% identity, 93% coverage: 5:146/153 of query aligns to 2:144/145 of 5ydbA

query
sites
5ydbA

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active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N74 (= N76), A77 (= A79), E98 (= E100), H100 (= H102), R107 (= R109)
binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: N74 (= N76), A76 (≠ G78), A77 (= A79), H80 (= H82), H100 (= H102), L101 (= L103), S102 (= S104), R111 (= R113)

5b6pB Structure of the dodecameric type-ii dehydrogenate dehydratase from acinetobacter baumannii at 2.00 a resolution (see paper)
46% identity, 93% coverage: 5:146/153 of query aligns to 2:144/145 of 5b6pB

query
sites
5b6pB

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active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N74 (= N76), A77 (= A79), E98 (= E100), H100 (= H102), R107 (= R109)
binding sulfate ion: N74 (= N76), H100 (= H102), L101 (= L103), S102 (= S104)

3n8kM Type ii dehydroquinase from mycobacterium tuberculosis complexed with citrazinic acid (see paper)
44% identity, 95% coverage: 1:145/153 of query aligns to 7:151/151 of 3n8kM

query
sites
3n8kM

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active site: P18 (= P12), N19 (= N13), N82 (= N76), G85 (≠ A79), E106 (= E100), H108 (= H102), R115 (= R109)
binding 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid: R26 (= R20), Y31 (= Y25), N82 (= N76), G84 (= G78), H88 (= H82), H108 (= H102), I109 (≠ L103), S110 (= S104), R119 (= R113)

3n76A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with compound 5 (see paper)
44% identity, 93% coverage: 4:145/153 of query aligns to 2:143/143 of 3n76A

query
sites
3n76A

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active site: P10 (= P12), N11 (= N13), R18 (= R20), Y23 (= Y25), N74 (= N76), G77 (≠ A79), E98 (= E100), H100 (= H102), R107 (= R109)
binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N11 (= N13), R14 (= R16), R18 (= R20), Y23 (= Y25), N74 (= N76), G76 (= G78), G77 (≠ A79), H80 (= H82), H100 (= H102), I101 (≠ L103), S102 (= S104), R111 (= R113)

4b6sA Structure of helicobacter pylori type ii dehydroquinase inhibited by (2s)-2-perfluorobenzyl-3-dehydroquinic acid (see paper)
42% identity, 94% coverage: 4:147/153 of query aligns to 1:147/158 of 4b6sA

query
sites
4b6sA

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active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N76 (= N76), A79 (= A79), E100 (= E100), H102 (= H102), R109 (= R109)
binding (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N10 (= N13), L14 (= L17), Y22 (= Y25), N76 (= N76), G78 (= G78), A79 (= A79), H82 (= H82), H102 (= H102), L103 (= L103), T104 (≠ S104), R113 (= R113)

2xb9A Structure of helicobacter pylori type ii dehydroquinase in complex with inhibitor compound (2r)-2-(4-methoxybenzyl)-3-dehydroquinic acid (see paper)
42% identity, 94% coverage: 4:147/153 of query aligns to 1:147/158 of 2xb9A

query
sites
2xb9A

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active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N76 (= N76), A79 (= A79), E100 (= E100), H102 (= H102), R109 (= R109)
binding (1r,2r,4s,5r)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid: N10 (= N13), Y22 (= Y25), N76 (= N76), A79 (= A79), H82 (= H82), H102 (= H102), L103 (= L103), T104 (≠ S104), R113 (= R113)

1j2yA Crystal structure of the type ii 3-dehydroquinase (see paper)
42% identity, 94% coverage: 4:147/153 of query aligns to 1:147/158 of 1j2yA

query
sites
1j2yA

L

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active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N76 (= N76), A79 (= A79), E100 (= E100), H102 (= H102), R109 (= R109)
binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: Y22 (= Y25), N76 (= N76), G78 (= G78), H82 (= H82), H102 (= H102), L103 (= L103), T104 (≠ S104), R113 (= R113)

4b6rA Structure of helicobacter pylori type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
42% identity, 94% coverage: 4:147/153 of query aligns to 1:147/157 of 4b6rA

query
sites
4b6rA

L

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G

P
|
P

N
|
N

L

L

S

N

R

M

L

L

G

G

K

H

R
|
R

E

D

P

P

E

R

I

L

Y
|
Y

G

G

T

M

L

V

T

T

L

L

D

D

D

Q

I

I

N

H

R

E

G

-

L

I

A

M

E

Q

S

T

F

F

P

V

-

K

-

Q

-

G

-

N

-

L

E

D

V

V

A

E

F

L

D

E

F

F

Q

Q

S

T

E

N

D

F

E

E

G

G

V

E

L

I

I

I

E

D

K

K

L

I

F

-

Q

Q

A

E

E

S

D

V

N

G

G

S

S

D

C

Y

S

E

G

G

V

I

L

I

N
|
N

A

P

G
|
G

A
|
A

L

F

T

S

H
|
H

Y

T

S

S

I

I

A

A

L

I

R

A

D
|
D

A

A

I

I

S

M

A
x
L

I

A

K

G

L

K

P

P

V

V

V

I

E
|
E

V

V

H
|
H

L
|
L

S
x
T

N

N

I

I

Y

Q

A

A

R
|
R

E

E

F

F

R
|
R

R

K

T

N

S

S

V

Y

I

T

S

G

E

A

V

A

C

C

R

G

G

G

V

V

I

I

S

M

G

G

F

F

G

G

V

P

T

L

S

G

Y

Y

H

N

L

M

G

A

V

L

R

M

A

A

I

M

L

V

E

N

C

I

V

L

Q

A

E

E

active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N76 (= N76), A79 (= A79), E100 (= E100), H102 (= H102), R109 (= R109)
binding (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: Y22 (= Y25), N76 (= N76), G78 (= G78), A79 (= A79), H82 (= H82), D89 (= D89), L93 (≠ A93), H102 (= H102), L103 (= L103), T104 (≠ S104), R113 (= R113)

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)
42% identity, 94% coverage: 4:147/153 of query aligns to 1:147/167 of Q48255

query
sites
Q48255

L

M

S

K

I

I

L

L

V

V

L

I

N

Q

G

G

P

P

N

N

L

L

S

N

R

M

L

L

G

G

K

H

R

R

E

D

P

P

E

R

I

L

Y

Y

G

G

T

M

L

V

T

T

L

L

D

D

D

Q

I

I

N

H

R

E

G

-

L

I

A

M

E

Q

S

T

F

F

P

V

-

K

-

Q

-

G

-

N

-

L

E

D

V

V

A

E

F

L

D

E

F

F

Q

Q

S

T

E

N

D

F

E

E

G

G

V

E

L

I

I

I

E

D

K

K

L

I

F

-

Q

Q

A

E

E

S

D

V

N

G

G

S

S

D

C

Y

S

E

G

G

V

I

L

I

N
|
N

A

P

G

G

A

A

L

F

T

S

H
|
H

Y

T

S

S

I

I

A

A

L

I

R

A

D
|
D

A

A

I

I

S

M

A

L

I

A

K

G

L

K

P

P

V

V

V

I

E

E

V

V

H

H

L

L

S

T

N

N

I

I

Y

Q

A

A

R

R

E

E

F

F

R
|
R

R

K

T

N

S

S

V

Y

I

T

S

G

E

A

V

A

C

C

R

G

G

G

V

V

I

I

S

M

G

G

F

F

G

G

V

P

T

L

S

G

Y

Y

H

N

L

M

G

A

V

L

R

M

A

A

I

M

L

V

E

N

C

I

V

L

Q

A

E

E

N76 (= N76) binding substrate
H82 (= H82) binding substrate
D89 (= D89) binding substrate
R113 (= R113) binding substrate

4b6pA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-perfluorobenzyl-3-dehydroquinic acid (see paper)
45% identity, 90% coverage: 8:145/153 of query aligns to 5:142/142 of 4b6pA

query
sites
4b6pA

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

S

G

R

R

L
|
L

G

G

K

R

R
|
R

E

E

P

P

E

A

I

V

Y
|
Y

G

G

T

G

L

T

T

T

L

H

D

D

D

E

I

L

N

V

R

A

G

L

L

I

A

E

E

R

S

E

F

A

P

A

E

E

V

L

A

G

F

L

D

K

F

A

F

V

-

V

-

R

Q

Q

S

S

E

D

D

S

E

E

G

A

V

Q

L

L

I

L

E

D

K

W

L

I

F

H

Q

Q

A

A

E

A

D

D

N

-

G

-

S

A

C

A

S

E

G

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

L

L

T

T

H
|
H

Y

T

S

S

I

V

A

A

L

L

R

R

D

D

A

A

I

C

S

A

A

E

I

L

K

S

L

A

P

P

V

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

Y

H

A

A

R
|
R

E

E

F

F

R
|
R

R

R

T

H

S

S

V

Y

I

L

S

S

E

P

V

I

C

A

R

T

G

G

V

V

I

I

S

V

G

G

F

L

G

G

V

I

T

Q

S

G

Y

Y

H

L

L

L

G

A

V

L

R

R

A

Y

I

L

L

A

E

E

C

H

V

V

active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N73 (= N76), G76 (≠ A79), E97 (= E100), H99 (= H102), R106 (= R109)
binding (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N10 (= N13), L14 (= L17), R17 (= R20), Y22 (= Y25), N73 (= N76), G75 (= G78), G76 (≠ A79), H79 (= H82), H99 (= H102), I100 (≠ L103), S101 (= S104), R110 (= R113)

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)
42% identity, 94% coverage: 4:147/153 of query aligns to 1:147/150 of 2xdaA

query
sites
2xdaA

L

M

S

K

I

I

L

L

V

V

L

I

N

Q

G

G

P
|
P

N
|
N

L
|
L

S

N

R
x
M

L

L

G

G

K

H

R
|
R

E

D

P

P

E

R

I

L

Y
|
Y

G

G

T

M

L

V

T

T

L

L

D

D

D

Q

I

I

N

H

R

E

G

-

L

I

A

M

E

Q

S

T

F

F

P

V

-

K

-

Q

-

G

-

N

-

L

E

D

V

V

A

E

F

L

D

E

F

F

Q

Q

S

T

E

N

D

F

E

E

G

G

V

E

L

I

I

I

E

D

K

K

L

I

F

-

Q

Q

A

E

E

S

D

V

N

G

G

S

S

D

C

Y

S

E

G

G

V

I

L

I

N
|
N

A

P

G

G

A
|
A

L

F

T

S

H
|
H

Y

T

S

S

I

I

A

A

L

I

R

A

D

D

A

A

I

I

S

M

A

L

I

A

K

G

L

K

P

P

V

V

V

I

E
|
E

V

V

H
|
H

L
|
L

S
x
T

N

N

I

I

Y

Q

A

A

R
|
R

E

E

F

F

R
|
R

R

K

T

N

S

S

V

Y

I

T

S

G

E

A

V

A

C

C

R

G

G

G

V

V

I

I

S

M

G

G

F

F

G

G

V

P

T

L

S

G

Y

Y

H

N

L

M

G

A

V

L

R

M

A

A

I

M

L

V

E

N

C

I

V

L

Q

A

E

E

active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N76 (= N76), A79 (= A79), E100 (= E100), H102 (= H102), R109 (= R109)
binding (4r,6r,7s)-2-(2-cyclopropylethyl)-4,6,7-trihydroxy-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid: N10 (= N13), L11 (= L14), M13 (≠ R16), Y22 (= Y25), N76 (= N76), A79 (= A79), H82 (= H82), H102 (= H102), L103 (= L103), T104 (≠ S104), R113 (= R113)

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)
42% identity, 94% coverage: 4:147/153 of query aligns to 1:147/153 of 2xd9A

query
sites
2xd9A

L

M

S

K

I

I

L

L

V

V

L

I

N

Q

G

G

P
|
P

N
|
N

L

L

S

N

R

M

L
|
L

G

G

K

H

R
|
R

E

D

P

P

E

R

I

L

Y
|
Y

G

G

T

M

L

V

T

T

L

L

D

D

D

Q

I

I

N

H

R

E

G

-

L

I

A

M

E

Q

S

T

F

F

P

V

-

K

-

Q

-

G

-

N

-

L

E

D

V

V

A

E

F

L

D

E

F

F

Q

Q

S

T

E

N

D

F

E

E

G

G

V

E

L

I

I

I

E

D

K

K

L

I

F

-

Q

Q

A

E

E

S

D

V

N

G

G

S

S

D

C

Y

S

E

G

G

V

I

L

I

N
|
N

A

P

G
|
G

A
|
A

L

F

T

S

H
|
H

Y

T

S

S

I

I

A

A

L

I

R

A

D

D

A

A

I

I

S

M

A

L

I

A

K

G

L

K

P

P

V

V

V

I

E
|
E

V

V

H
|
H

L
|
L

S
x
T

N

N

I

I

Y

Q

A

A

R
|
R

E

E

F

F

R
|
R

R

K

T

N

S

S

V

Y

I

T

S

G

E

A

V

A

C

C

R

G

G

G

V

V

I

I

S

M

G

G

F

F

G

G

V

P

T

L

S

G

Y

Y

H

N

L

M

G

A

V

L

R

M

A

A

I

M

L

V

E

N

C

I

V

L

Q

A

E

E

active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N76 (= N76), A79 (= A79), E100 (= E100), H102 (= H102), R109 (= R109)
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 (= N13), L14 (= L17), Y22 (= Y25), N76 (= N76), G78 (= G78), A79 (= A79), H82 (= H82), H102 (= H102), L103 (= L103), T104 (≠ S104), R113 (= R113)

2wksA Structure of helicobacter pylori type ii dehydroquinase with a new carbasugar-thiophene inhibitor. (see paper)
42% identity, 94% coverage: 4:147/153 of query aligns to 1:147/153 of 2wksA

query
sites
2wksA

L

M

S

K

I

I

L

L

V

V

L

I

N

Q

G

G

P
|
P

N
|
N

L
|
L

S

N

R

M

L

L

G

G

K

H

R
|
R

E

D

P

P

E

R

I

L

Y
|
Y

G

G

T

M

L

V

T

T

L

L

D

D

D

Q

I

I

N

H

R

E

G

-

L

I

A

M

E

Q

S

T

F

F

P

V

-

K

-

Q

-

G

-

N

-

L

E

D

V

V

A

E

F

L

D

E

F

F

Q

Q

S

T

E

N

D

F

E

E

G

G

V

E

L

I

I

I

E

D

K

K

L

I

F

-

Q

Q

A

E

E

S

D

V

N

G

G

S

S

D

C

Y

S

E

G

G

V

I

L

I

N
|
N

A

P

G
|
G

A
|
A

L

F

T

S

H
|
H

Y

T

S

S

I

I

A

A

L

I

R

A

D

D

A

A

I

I

S

M

A

L

I

A

K

G

L

K

P

P

V

V

V

I

E
|
E

V

V

H
|
H

L
|
L

S
x
T

N

N

I

I

Y

Q

A

A

R
|
R

E

E

F

F

R
|
R

R

K

T

N

S

S

V

Y

I

T

S

G

E

A

V

A

C

C

R

G

G

G

V

V

I

I

S

M

G

G

F

F

G

G

V

P

T

L

S

G

Y

Y

H

N

L

M

G

A

V

L

R

M

A

A

I

M

L

V

E

N

C

I

V

L

Q

A

E

E

active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N76 (= N76), A79 (= A79), E100 (= E100), H102 (= H102), R109 (= R109)
binding (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid: L11 (= L14), Y22 (= Y25), N76 (= N76), G78 (= G78), A79 (= A79), H82 (= H82), H102 (= H102), L103 (= L103), T104 (≠ S104), R113 (= R113)

2c4wA Type ii dehydroquinase from h. Pylori in complex with ah9095 (see paper)
42% identity, 94% coverage: 4:147/153 of query aligns to 10:156/168 of 2c4wA

query
sites
2c4wA

L

M

S

K

I

I

L

L

V

V

L

I

N

Q

G

G

P
|
P

N
|
N

L
|
L

S

N

R

M

L
|
L

G

G

K

H

R
|
R

E
x
D

P

P

E

R

I

L

Y
|
Y

G

G

T

M

L

V

T

T

L

L

D

D

D

Q

I

I

N

H

R

E

G

-

L

I

A

M

E

Q

S

T

F

F

P

V

-

K

-

Q

-

G

-

N

-

L

E

D

V

V

A

E

F

L

D

E

F

F

Q

Q

S

T

E

N

D

F

E

E

G

G

V

E

L

I

I

I

E

D

K

K

L

I

F

-

Q

Q

A

E

E

S

D

V

N

G

G

S

S

E

C

Y

S

E

G

G

V

I

L

I

N
|
N

A

P

G
|
G

A
|
A

L

F

T

S

H
|
H

Y

T

S

S

I

I

A

A

L

I

R

A

D

D

A

A

I

I

S

M

A

L

I

A

K

G

L

K

P

P

V

V

V

I

E
|
E

V

V

H
|
H

L
|
L

S
x
T

N

N

I
|
I

Y

Q

A

A

R
|
R

E

E

F

F

R
|
R

R

K

T

N

S

S

V

Y

I

T

S

G

E

A

V

A

C

C

R

G

G

G

V

V

I

I

S

M

G

G

F

F

G

G

V

P

T

L

S

G

Y

Y

H

N

L

M

G

A

V

L

R

M

A

A

I

M

L

V

E

N

C

I

V

L

Q

A

E

E

active site: P18 (= P12), N19 (= N13), R26 (= R20), Y31 (= Y25), N85 (= N76), A88 (= A79), E109 (= E100), H111 (= H102), R118 (= R109)
binding n-tetrazol-5-yl 9-oxo-9h-xanthene-2 sulphonamide: L20 (= L14), L23 (= L17), D27 (≠ E21), G87 (= G78), H91 (= H82), H111 (= H102), L112 (= L103), T113 (≠ S104), I115 (= I106), R122 (= R113)

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)
45% identity, 89% coverage: 8:143/153 of query aligns to 5:140/141 of 4kiwA

query
sites
4kiwA

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L
|
L

S

G

R
|
R

L
|
L

G

G

K

R

R
|
R

E

E

P

P

E

A

I

V

Y
|
Y

G

G

T

G

L

T

T

T

L

H

D

D

D

E

I

L

N

V

R

A

G

L

L

I

A

E

E

R

S

E

F

A

P

A

E

E

V

L

A

G

F

L

D

K

F

A

F

V

-

V

-

R

Q

Q

S

S

E

D

D

S

E

E

G

A

V

Q

L

L

I

L

E

D

K

W

L

I

F

H

Q

Q

A

A

E

A

D

D

N

-

G

-

S

A

C

A

S

E

G

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

L

L

T

T

H
|
H

Y

T

S

S

I

V

A

A

L

L

R

R

D

D

A

A

I

C

S

A

A

E

I

L

K

S

L

A

P

P

V

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I
x
V

Y

H

A

A

R
|
R

E

E

F

F

R
|
R

R

R

T

H

S

S

V

Y

I

L

S

S

E

P

V

I

C

A

R

T

G

G

V

V

I

I

S

V

G

G

F

L

G

G

V

I

T

Q

S

G

Y

Y

H

L

L

L

G

A

V

L

R

R

A

Y

I

L

L

A

E

E

active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N73 (= N76), G76 (≠ A79), E97 (= E100), H99 (= H102), R106 (= R109)
binding 5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid: N10 (= N13), L11 (= L14), R13 (= R16), L14 (= L17), Y22 (= Y25), N73 (= N76), G75 (= G78), G76 (≠ A79), H79 (= H82), H99 (= H102), I100 (≠ L103), S101 (= S104), V103 (≠ I106), R110 (= R113)

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)
45% identity, 89% coverage: 8:143/153 of query aligns to 5:140/141 of 4kiuA

query
sites
4kiuA

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

S

G

R
|
R

L
|
L

G

G

K

R

R
|
R

E
|
E

P

P

E

A

I

V

Y
|
Y

G

G

T

G

L

T

T

T

L

H

D

D

D

E

I

L

N

V

R

A

G

L

L

I

A

E

E

R

S

E

F

A

P

A

E

E

V

L

A

G

F

L

D

K

F

A

F

V

-

V

-

R

Q

Q

S

S

E

D

D

S

E

E

G

A

V

Q

L

L

I

L

E

D

K

W

L

I

F

H

Q

Q

A

A

E

A

D

D

N

-

G

-

S

A

C

A

S

E

G

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

L

L

T

T

H
|
H

Y

T

S

S

I

V

A

A

L

L

R

R

D

D

A

A

I

C

S

A

A

E

I

L

K

S

L

A

P

P

V

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

Y

H

A

A

R
|
R

E

E

F

F

R
|
R

R

R

T

H

S

S

V

Y

I

L

S

S

E

P

V

I

C

A

R

T

G

G

V

V

I

I

S

V

G

G

F

L

G

G

V

I

T

Q

S

G

Y

Y

H

L

L

L

G

A

V

L

R

R

A

Y

I

L

L

A

E

E

active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N73 (= N76), G76 (≠ A79), E97 (= E100), H99 (= H102), R106 (= R109)
binding 5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid: N10 (= N13), R13 (= R16), L14 (= L17), E18 (= E21), Y22 (= Y25), G75 (= G78), H79 (= H82), H99 (= H102), I100 (≠ L103), S101 (= S104), R110 (= R113)

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)
45% identity, 89% coverage: 8:143/153 of query aligns to 5:140/141 of 4ciwA

query
sites
4ciwA

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

S

G

R

R

L

L

G

G

K

R

R
|
R

E

E

P

P

E

A

I

V

Y
|
Y

G

G

T

G

L

T

T

T

L

H

D

D

D

E

I

L

N

V

R

A

G

L

L

I

A

E

E

R

S

E

F

A

P

A

E

E

V

L

A

G

F

L

D

K

F

A

F

V

-

V

-

R

Q

Q

S

S

E

D

D

S

E

E

G

A

V

Q

L

L

I

L

E

D

K

W

L

I

F

H

Q

Q

A

A

E

A

D

D

N

-

G

-

S

A

C

A

S

E

G

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

L

L

T

T

H
|
H

Y

T

S

S

I

V

A

A

L

L

R

R

D

D

A

A

I

C

S

A

A

E

I

L

K

S

L

A

P

P

V

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

Y

H

A

A

R
|
R

E

E

F

F

R
|
R

R

R

T

H

S

S

V

Y

I

L

S

S

E

P

V

I

C

A

R

T

G

G

V

V

I

I

S

V

G

G

F

L

G

G

V

I

T

Q

S

G

Y

Y

H

L

L

L

G

A

V

L

R

R

A

Y

I

L

L

A

E

E

active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N73 (= N76), G76 (≠ A79), E97 (= E100), H99 (= H102), R106 (= R109)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid: Y22 (= Y25), N73 (= N76), G75 (= G78), G76 (≠ A79), H79 (= H82), H99 (= H102), I100 (≠ L103), S101 (= S104), R110 (= R113)

3n87A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 3 (see paper)
45% identity, 89% coverage: 8:143/153 of query aligns to 5:140/141 of 3n87A

query
sites
3n87A

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

S

G

R

R

L

L

G

G

K

R

R
|
R

E

E

P

P

E

A

I

V

Y
|
Y

G

G

T

G

L

T

T

T

L

H

D

D

D

E

I

L

N

V

R

A

G

L

L

I

A

E

E

R

S

E

F

A

P

A

E

E

V

L

A

G

F

L

D

K

F

A

F

V

-

V

-

R

Q

Q

S

S

E

D

D

S

E

E

G

A

V

Q

L

L

I

L

E

D

K

W

L

I

F

H

Q

Q

A

A

E

A

D

D

N

-

G

-

S

A

C

A

S

E

G

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

L

L

T

T

H
|
H

Y

T

S

S

I

V

A

A

L

L

R

R

D

D

A

A

I

C

S

A

A

E

I

L

K

S

L

A

P

P

V

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

Y

H

A

A

R
|
R

E

E

F

F

R
|
R

R

R

T

H

S

S

V

Y

I

L

S

S

E

P

V

I

C

A

R

T

G

G

V

V

I

I

S

V

G

G

F

L

G

G

V

I

T

Q

S

G

Y

Y

H

L

L

L

G

A

V

L

R

R

A

Y

I

L

L

A

E

E

active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N73 (= N76), G76 (≠ A79), E97 (= E100), H99 (= H102), R106 (= R109)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N13), Y22 (= Y25), N73 (= N76), G75 (= G78), G76 (≠ A79), H79 (= H82), H99 (= H102), I100 (≠ L103), S101 (= S104), R110 (= R113)

3n86A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 4 (see paper)
45% identity, 89% coverage: 8:143/153 of query aligns to 5:140/141 of 3n86A

query
sites
3n86A

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

S

G

R
|
R

L

L

G

G

K

R

R
|
R

E
|
E

P

P

E

A

I

V

Y
|
Y

G

G

T

G

L

T

T

T

L

H

D

D

D

E

I

L

N

V

R

A

G

L

L

I

A

E

E

R

S

E

F

A

P

A

E

E

V

L

A

G

F

L

D

K

F

A

F

V

-

V

-

R

Q

Q

S

S

E

D

D

S

E

E

G

A

V

Q

L

L

I

L

E

D

K

W

L

I

F

H

Q

Q

A

A

E

A

D

D

N

-

G

-

S

A

C

A

S

E

G

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

L

L

T

T

H
|
H

Y

T

S

S

I

V

A

A

L

L

R

R

D
|
D

A

A

I

C

S

A

A
x
E

I

L

K

S

L

A

P

P

V

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

Y

H

A

A

R
|
R

E

E

F

F

R
|
R

R

R

T

H

S

S

V

Y

I

L

S

S

E

P

V

I

C

A

R

T

G

G

V

V

I

I

S

V

G

G

F

L

G

G

V

I

T

Q

S

G

Y

Y

H

L

L

L

G

A

V

L

R

R

A

Y

I

L

L

A

E

E

active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N73 (= N76), G76 (≠ A79), E97 (= E100), H99 (= H102), R106 (= R109)
binding (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N13), R13 (= R16), E18 (= E21), Y22 (= Y25), N73 (= N76), G75 (= G78), G76 (≠ A79), H79 (= H82), D86 (= D89), E90 (≠ A93), H99 (= H102), I100 (≠ L103), S101 (= S104), R110 (= R113)

2xb8A Structure of mycobacterium tuberculosis type ii dehydroquinase in complex with inhibitor compound (2r)-2-(4-methoxybenzyl)-3- dehydroquinic acid (see paper)
45% identity, 89% coverage: 8:143/153 of query aligns to 5:140/141 of 2xb8A

query
sites
2xb8A

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L
|
L

S

G

R

R

L

L

G

G

K

R

R
|
R

E

E

P

P

E

A

I

V

Y
|
Y

G

G

T

G

L

T

T

T

L

H

D

D

D

E

I

L

N

V

R

A

G

L

L

I

A

E

E

R

S

E

F

A

P

A

E

E

V

L

A

G

F

L

D

K

F

A

F

V

-

V

-

R

Q

Q

S

S

E

D

D

S

E

E

G

A

V

Q

L

L

I

L

E

D

K

W

L

I

F

H

Q

Q

A

A

E

A

D

D

N

-

G

-

S

A

C

A

S

E

G

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

L

L

T

T

H
|
H

Y

T

S

S

I

V

A

A

L

L

R

R

D

D

A

A

I

C

S

A

A

E

I

L

K

S

L

A

P

P

V

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I
x
V

Y

H

A

A

R
|
R

E

E

F

F

R
|
R

R

R

T

H

S

S

V

Y

I

L

S

S

E

P

V

I

C

A

R

T

G

G

V

V

I

I

S

V

G

G

F

L

G

G

V

I

T

Q

S

G

Y

Y

H

L

L

L

G

A

V

L

R

R

A

Y

I

L

L

A

E

E

active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N73 (= N76), G76 (≠ A79), E97 (= E100), H99 (= H102), R106 (= R109)
binding (1r,2r,4s,5r)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid: N10 (= N13), L11 (= L14), Y22 (= Y25), N73 (= N76), G75 (= G78), G76 (≠ A79), H79 (= H82), H99 (= H102), I100 (≠ L103), S101 (= S104), V103 (≠ I106), R110 (= R113)

Query Sequence

>WP_012466065.1 NCBI__GCF_000020465.1:WP_012466065.1
MGTLSILVLNGPNLSRLGKREPEIYGTLTLDDINRGLAESFPEVAFDFFQSEDEGVLIEK
LFQAEDNGSCSGVVLNAGALTHYSIALRDAISAIKLPVVEVHLSNIYAREEFRRTSVISE
VCRGVISGFGVTSYHLGVRAILECVQEKDVPSD

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