SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing H281DRAFT_01809 FitnessBrowser__Burk376:H281DRAFT_01809 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)

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)
41% identity, 96% coverage: 5:149/151 of query aligns to 10:155/157 of P15474

query
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P15474

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R24 (= R19) 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

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)
46% identity, 91% coverage: 4:141/151 of query aligns to 2:139/141 of 4kiwA

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4kiwA

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active site: P9 (≠ S11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding 5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid: N10 (= N12), L11 (= L13), R13 (≠ M15), L14 (= L16), Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ F81), H99 (= H101), I100 (= I102), S101 (≠ T103), V103 (≠ I105), R110 (≠ Y112)

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)
46% identity, 91% coverage: 4:141/151 of query aligns to 2:139/141 of 4kiuA

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active site: P9 (≠ S11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding 5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid: N10 (= N12), R13 (≠ M15), L14 (= L16), E18 (= E20), Y22 (= Y24), G75 (≠ A77), H79 (≠ F81), H99 (= H101), I100 (= I102), S101 (≠ T103), R110 (≠ Y112)

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)
46% identity, 91% coverage: 4:141/151 of query aligns to 2:139/141 of 4ciwA

query
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4ciwA

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active site: P9 (≠ S11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid: Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ F81), H99 (= H101), I100 (= I102), S101 (≠ T103), R110 (≠ Y112)

3n87A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 3 (see paper)
46% identity, 91% coverage: 4:141/151 of query aligns to 2:139/141 of 3n87A

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active site: P9 (≠ S11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N12), Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ F81), H99 (= H101), I100 (= I102), S101 (≠ T103), R110 (≠ Y112)

3n86A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 4 (see paper)
46% identity, 91% coverage: 4:141/151 of query aligns to 2:139/141 of 3n86A

query
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3n86A

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active site: P9 (≠ S11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N12), R13 (≠ M15), E18 (= E20), Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ F81), D86 (= D88), E90 (≠ L92), H99 (= H101), I100 (= I102), S101 (≠ T103), R110 (≠ Y112)

2xb8A Structure of mycobacterium tuberculosis type ii dehydroquinase in complex with inhibitor compound (2r)-2-(4-methoxybenzyl)-3- dehydroquinic acid (see paper)
46% identity, 91% coverage: 4:141/151 of query aligns to 2:139/141 of 2xb8A

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2xb8A

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active site: P9 (≠ S11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding (1r,2r,4s,5r)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid: N10 (= N12), L11 (= L13), Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ F81), H99 (= H101), I100 (= I102), S101 (≠ T103), V103 (≠ I105), R110 (≠ Y112)

3n76A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with compound 5 (see paper)
46% identity, 91% coverage: 4:141/151 of query aligns to 3:140/143 of 3n76A

query
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3n76A

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L

G

G

K

R

R
|
R

E

E

P

P

H

A

L

V

Y
|
Y

G

G

A

G

T

T

L

H

A

D

Q

E

I

L

Q

V

Q

A

R

L

V

I

E

E

A

R

L

E

A

A

E

A

Q

E

L

L

S

G

L

L

T

K

C

A

D

V

F

V

R

R

Q

Q

T

S

N

D

S

S

E

E

A

A

T

Q

L

L

V

L

D

D

W

W

L

I

Q

H

E

Q

A

A

F

A

E

D

R

A

N

A

A

E

A

P

V

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

F

L

S

T

F
x
H

A

T

S

S

V

V

P

A

V

L

F

R

D

D

A

A

V

C

K

A

L

E

I

L

Q

S

Q

A

P

P

L

L

I

I

E
|
E

L

V

H
|
H

I
|
I

T
x
S

N

N

I

V

H

H

K

A

R
|
R

D

E

E

E

T

F

Y
x
R

R

R

H

H

S

S

L

Y

I

L

S

S

R

P

A

I

A

A

T

T

G

G

V

V

I

I

C

V

G

G

L

L

G

G

A

I

N

Q

G

G

Y

Y

V

L

A

A

L

L

Q

R

A

Y

M

L

A

A

active site: P10 (≠ S11), N11 (= N12), R18 (= R19), Y23 (= Y24), N74 (= N75), G77 (= G78), E98 (= E99), H100 (= H101), R107 (= R108)
binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N11 (= N12), R14 (≠ M15), R18 (= R19), Y23 (= Y24), N74 (= N75), G76 (≠ A77), G77 (= G78), H80 (≠ F81), H100 (= H101), I101 (= I102), S102 (≠ T103), R111 (≠ Y112)

4b6pA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-perfluorobenzyl-3-dehydroquinic acid (see paper)
46% identity, 91% coverage: 4:141/151 of query aligns to 2:139/142 of 4b6pA

query
sites
4b6pA

L

I

V

V

Y

N

V

V

L

I

N

N

G

G

S
x
P

N
|
N

L

L

N

G

M

R

L
|
L

G

G

K

R

R
|
R

E

E

P

P

H

A

L

V

Y
|
Y

G

G

A

G

T

T

L

H

A

D

Q

E

I

L

Q

V

Q

A

R

L

V

I

E

E

A

R

L

E

A

A

E

A

Q

E

L

L

S

G

L

L

T

K

C

A

D

V

F

V

R

R

Q

Q

T

S

N

D

S

S

E

E

A

A

T

Q

L

L

V

L

D

D

W

W

L

I

Q

H

E

Q

A

A

F

A

E

D

R

A

N

A

A

E

A

P

V

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

F

L

S

T

F
x
H

A

T

S

S

V

V

P

A

V

L

F

R

D

D

A

A

V

C

K

A

L

E

I

L

Q

S

Q

A

P

P

L

L

I

I

E
|
E

L

V

H
|
H

I
|
I

T
x
S

N

N

I

V

H

H

K

A

R
|
R

D

E

E

E

T

F

Y
x
R

R

R

H

H

S

S

L

Y

I

L

S

S

R

P

A

I

A

A

T

T

G

G

V

V

I

I

C

V

G

G

L

L

G

G

A

I

N

Q

G

G

Y

Y

V

L

A

A

L

L

Q

R

A

Y

M

L

A

A

active site: P9 (≠ S11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N10 (= N12), L14 (= L16), R17 (= R19), Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ F81), H99 (= H101), I100 (= I102), S101 (≠ T103), R110 (≠ Y112)

4cl0A Structure of the mycobacterium tuberculosis type ii dehydroquinase inhibited by a 3-dehydroquinic acid derivative
46% identity, 91% coverage: 4:141/151 of query aligns to 2:139/140 of 4cl0A

query
sites
4cl0A

L

I

V

V

Y

N

V

V

L

I

N

N

G

G

S
x
P

N
|
N

L

L

N

G

M

R

L

L

G

G

K

R

R
|
R

E

E

P

P

H

A

L

V

Y
|
Y

G

G

A

G

T

T

L

H

A

D

Q

E

I

L

Q

V

Q

A

R

L

V

I

E

E

A

R

L

E

A

A

E

A

Q

E

L

L

S

G

L

L

T

K

C

A

D

V

F

V

R

R

Q

Q

T

S

N

D

S

S

E

E

A

A

T

Q

L

L

V

L

D

D

W

W

L

I

Q

H

E

Q

A

A

F

A

E

D

R

A

N

A

A

E

A

P

V

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

F

L

S

T

F
x
H

A

T

S

S

V

V

P

A

V

L

F

R

D

D

A

A

V

C

K

A

L

E

I

L

Q

S

Q

A

P

P

L

L

I

I

E
|
E

L

V

H
|
H

I
|
I

T
x
S

N

N

I

V

H

H

K

A

R
|
R

D

E

E

E

T

F

Y
x
R

R

R

H

H

S

S

L

Y

I

L

S

S

R

P

A

I

A

A

T

T

G

G

V

V

I

I

C

V

G

G

L

L

G

G

A

I

N

Q

G

G

Y

Y

V

L

A

A

L

L

Q

R

A

Y

M

L

A

A

active site: P9 (≠ S11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding (2r)-2-methyl-3-dehydroquinic acid: R17 (= R19), Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ F81), H99 (= H101), I100 (= I102), S101 (≠ T103), R110 (≠ Y112)

4b6oA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
46% identity, 91% coverage: 4:141/151 of query aligns to 3:140/142 of 4b6oA

query
sites
4b6oA

L

I

V

V

Y

N

V

V

L

I

N

N

G

G

S
x
P

N
|
N

L

L

N

G

M

R

L

L

G

G

K

R

R
|
R

E

E

P

P

H

A

L

V

Y
|
Y

G

G

A

G

T

T

L

H

A

D

Q

E

I

L

Q

V

Q

A

R

L

V

I

E

E

A

R

L

E

A

A

E

A

Q

E

L

L

S

G

L

L

T

K

C

A

D

V

F

V

R

R

Q

Q

T

S

N

D

S

S

E

E

A

A

T

Q

L

L

V

L

D

D

W

W

L

I

Q

H

E

Q

A

A

F

A

E

D

R

A

N

A

A

E

A

P

V

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

F

L

S

T

F
x
H

A

T

S

S

V

V

P

A

V

L

F

R

D

D

A

A

V

C

K

A

L

E

I

L

Q

S

Q

A

P

P

L

L

I

I

E
|
E

L

V

H
|
H

I
|
I

T
x
S

N

N

I

V

H

H

K

A

R
|
R

D

E

E

E

T

F

Y
x
R

R

R

H

H

S

S

L

Y

I

L

S

S

R

P

A

I

A

A

T

T

G

G

V

V

I

I

C

V

G

G

L

L

G

G

A

I

N

Q

G

G

Y

Y

V

L

A

A

L

L

Q

R

A

Y

M

L

A

A

active site: P10 (≠ S11), N11 (= N12), R18 (= R19), Y23 (= Y24), N74 (= N75), G77 (= G78), E98 (= E99), H100 (= H101), R107 (= R108)
binding (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N11 (= N12), N74 (= N75), G76 (≠ A77), G77 (= G78), H80 (≠ F81), H100 (= H101), I101 (= I102), S102 (≠ T103), R111 (≠ Y112)

3n59C Type ii dehydroquinase from mycobacterium tuberculosis complexed with 3-dehydroshikimate (see paper)
46% identity, 91% coverage: 4:141/151 of query aligns to 3:140/142 of 3n59C

query
sites
3n59C

L

I

V

V

Y

N

V

V

L

I

N

N

G

G

S
x
P

N
|
N

L

L

N

G

M

R

L

L

G

G

K

R

R
|
R

E

E

P

P

H

A

L

V

Y
|
Y

G

G

A

G

T

T

L

H

A

D

Q

E

I

L

Q

V

Q

A

R

L

V

I

E

E

A

R

L

E

A

A

E

A

Q

E

L

L

S

G

L

L

T

K

C

A

D

V

F

V

R

R

Q

Q

T

S

N

D

S

S

E

E

A

A

T

Q

L

L

V

L

D

D

W

W

L

I

Q

H

E

Q

A

A

F

A

E

D

R

A

N

A

A

E

A

P

V

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

F

L

S

T

F
x
H

A

T

S

S

V

V

P

A

V

L

F

R

D

D

A

A

V

C

K

A

L

E

I

L

Q

S

Q

A

P

P

L

L

I

I

E
|
E

L

V

H
|
H

I
|
I

T
x
S

N

N

I

V

H

H

K

A

R
|
R

D

E

E

E

T

F

Y
x
R

R

R

H

H

S

S

L

Y

I

L

S

S

R

P

A

I

A

A

T

T

G

G

V

V

I

I

C

V

G

G

L

L

G

G

A

I

N

Q

G

G

Y

Y

V

L

A

A

L

L

Q

R

A

Y

M

L

A

A

active site: P10 (≠ S11), N11 (= N12), R18 (= R19), N74 (= N75), G77 (= G78), E98 (= E99), H100 (= H101), R107 (= R108)
binding (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid: R18 (= R19), Y23 (= Y24), G76 (≠ A77), G77 (= G78), H80 (≠ F81), H100 (= H101), I101 (= I102), S102 (≠ T103), R111 (≠ Y112)

2cjfA Type ii dehydroquinase inhibitor complex (see paper)
42% identity, 93% coverage: 5:145/151 of query aligns to 8:149/149 of 2cjfA

query
sites
2cjfA

V

I

Y

M

V

I

L

L

N

N

G

G

S

P

N
|
N

L
|
L

N

N

M
x
L

L
|
L

G

G

K

Q

R
|
R

E

Q

P

P

H

E

L

I

Y
|
Y

G

G

A

S

T

D

T

T

L

L

A

A

Q

D

I

V

Q

E

Q

A

R

L

V

C

E

V

A

K

L

A

A

A

E

A

Q

A

L

H

S

G

L

G

T

T

C

V

D

D

F

F

R

R

Q

Q

T

S

N

N

S

H

E

E

A

G

T

E

L

L

V

V

D

D

W

W

L

I

Q

H

E

E

A

A

F

R

E

L

R

N

N

H

A

C

A

G

V

I

I

V

I

I

N
|
N

P

P

A
|
A

G
x
A

F

Y

S

S

F
x
H

A

T

S

S

V

V

P

A

V

I

F

L

D

D

A

A

V

L

K

N

L

T

I

C

Q

D

Q

G

-

L

P

P

L

V

I

V

E

E

L

V

H
|
H

I
|
I

T
x
S

N

N

I

I

H

H

K

Q

R

R

D

E

E

P

T

F

Y
x
R

R

H

H

H

S

S

L

Y

I

V

S

S

R

Q

A

R

A

A

T

D

G

G

V

V

I

V

C

A

G

G

L

C

G

G

A

V

N

Q

G

G

Y

Y

V

V

V

F

A

G

L

V

Q

E

A

R

M

I

A

A

M

A

A

L

L

A

G

G

binding (1s,4s,5s)-1,4,5-trihydroxy-3-[3-(phenylthio)phenyl]cyclohex-2-ene-1-carboxylic acid: N15 (= N12), L16 (= L13), L18 (≠ M15), L19 (= L16), R22 (= R19), Y27 (= Y24), N78 (= N75), A80 (= A77), A81 (≠ G78), H84 (≠ F81), H105 (= H101), I106 (= I102), S107 (≠ T103), R116 (≠ Y112)

2bt4A Type ii dehydroquinase inhibitor complex (see paper)
42% identity, 93% coverage: 5:145/151 of query aligns to 8:149/149 of 2bt4A

query
sites
2bt4A

V

I

Y

M

V

I

L

L

N

N

G

G

S

P

N
|
N

L

L

N

N

M
x
L

L

L

G

G

K

Q

R
|
R

E

Q

P

P

H

E

L

I

Y
|
Y

G

G

A

S

T

D

T

T

L

L

A

A

Q

D

I

V

Q

E

Q

A

R

L

V

C

E

V

A

K

L

A

A

A

E

A

Q

A

L

H

S

G

L

G

T

T

C

V

D

D

F

F

R

R

Q

Q

T

S

N

N

S

H

E

E

A

G

T

E

L

L

V

V

D

D

W

W

L

I

Q

H

E

E

A

A

F

R

E

L

R

N

N

H

A

C

A

G

V

I

I

V

I

I

N
|
N

P

P

A
|
A

G
x
A

F

Y

S

S

F
x
H

A

T

S

S

V

V

P

A

V

I

F

L

D

D

A

A

V

L

K

N

L

T

I

C

Q

D

Q

G

-

L

P

P

L

V

I

V

E

E

L

V

H
|
H

I
|
I

T
x
S

N

N

I

I

H

H

K

Q

R

R

D

E

E

P

T

F

Y
x
R

R

H

H

H

S

S

L

Y

I

V

S

S

R

Q

A

R

A

A

T

D

G

G

V

V

I

V

C

A

G

G

L

C

G

G

A

V

N

Q

G

G

Y

Y

V

V

V

F

A

G

L

V

Q

E

A

R

M

I

A

A

M

A

A

L

L

A

G

G

binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N15 (= N12), L18 (≠ M15), R22 (= R19), Y27 (= Y24), N78 (= N75), A80 (= A77), A81 (≠ G78), H84 (≠ F81), H105 (= H101), I106 (= I102), S107 (≠ T103), R116 (≠ Y112)

1v1jA Crystal structure of type ii dehydroquintae dehydratase from streptomyces coelicolor in complex with 3-fluoro (see paper)
42% identity, 93% coverage: 5:145/151 of query aligns to 9:150/150 of 1v1jA

query
sites
1v1jA

V

I

Y

M

V

I

L

L

N

N

G

G

S
x
P

N
|
N

L

L

N

N

M

L

L

L

G

G

K

Q

R
|
R

E

Q

P

P

H

E

L

I

Y
|
Y

G

G

A

S

T

D

T

T

L

L

A

A

Q

D

I

V

Q

E

Q

A

R

L

V

C

E

V

A

K

L

A

A

A

E

A

Q

A

L

H

S

G

L

G

T

T

C

V

D

D

F

F

R

R

Q

Q

T

S

N

N

S

H

E

E

A

G

T

E

L

L

V

V

D

D

W

W

L

I

Q

H

E

E

A

A

F

R

E

L

R

N

N

H

A

C

A

G

V

I

I

V

I

I

N
|
N

P

P

A
|
A

G
x
A

F

Y

S

S

F
x
H

A

T

S

S

V

V

P

A

V

I

F

L

D

D

A

A

V

L

K

N

L

T

I

C

Q

D

Q

G

-

L

P

P

L

V

I

V

E
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E

L

V

H
|
H

I
|
I

T
x
S

N

N

I

I

H

H

K

Q

R
|
R

D

E

E

P

T

F

Y
x
R

R

H

H

H

S

S

L

Y

I

V

S

S

R

Q

A

R

A

A

T

D

G

G

V

V

I

V

C

A

G

G

L

C

G

G

A

V

N

Q

G

G

Y

Y

V

V

V

F

A

G

L

V

Q

E

A

R

M

I

A

A

M

A

A

L

L

A

G

G

active site: P15 (≠ S11), N16 (= N12), R23 (= R19), Y28 (= Y24), N79 (= N75), A82 (≠ G78), E104 (= E99), H106 (= H101), R113 (= R108)
binding 2-anhydro-3-fluoro-quinic acid: Y28 (= Y24), N79 (= N75), A81 (= A77), A82 (≠ G78), H85 (≠ F81), H106 (= H101), I107 (= I102), S108 (≠ T103), R117 (≠ Y112)

1gu1A Crystal structure of type ii dehydroquinase from streptomyces coelicolor complexed with 2,3-anhydro-quinic acid (see paper)
42% identity, 93% coverage: 5:145/151 of query aligns to 8:149/149 of 1gu1A

query
sites
1gu1A

V

I

Y

M

V

I

L

L

N

N

G

G

S
x
P

N
|
N

L
|
L

N

N

M

L

L
|
L

G

G

K

Q

R
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R

E

Q

P

P

H

E

L

I

Y
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Y

G

G

A

S

T

D

T

T

L

L

A

A

Q

D

I

V

Q

E

Q

A

R

L

V

C

E

V

A

K

L

A

A

A

E

A

Q

A

L

H

S

G

L

G

T

T

C

V

D

D

F

F

R

R

Q

Q

T

S

N

N

S

H

E

E

A

G

T

E

L

L

V

V

D

D

W

W

L

I

Q

H

E

E

A

A

F

R

E

L

R

N

N

H

A

C

A

G

V

I

I

V

I

I

N
|
N

P

P

A
|
A

G
x
A

F

Y

S

S

F
x
H

A

T

S

S

V

V

P

A

V

I

F

L

D

D

A

A

V

L

K

N

L

T

I

C

Q

D

Q

G

-

L

P

P

L

V

I

V

E
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E

L

V

H
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H

I
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I

T
x
S

N

N

I

I

H

H

K

Q

R
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R

D

E

E

P

T

F

Y
x
R

R

H

H

H

S

S

L

Y

I

V

S

S

R

Q

A

R

A

A

T

D

G

G

V

V

I

V

C

A

G

G

L

C

G

G

A

V

N

Q

G

G

Y

Y

V

V

V

F

A

G

L

V

Q

E

A

R

M

I

A

A

M

A

A

L

L

A

G

G

active site: P14 (≠ S11), N15 (= N12), R22 (= R19), Y27 (= Y24), N78 (= N75), A81 (≠ G78), E103 (= E99), H105 (= H101), R112 (= R108)
binding 2,3 -anhydro-quinic acid: Y27 (= Y24), N78 (= N75), A80 (= A77), A81 (≠ G78), H84 (≠ F81), H105 (= H101), I106 (= I102), S107 (≠ T103), R116 (≠ Y112)
binding glycerol: N15 (= N12), L16 (= L13), L19 (= L16), Y27 (= Y24)

3n8kM Type ii dehydroquinase from mycobacterium tuberculosis complexed with citrazinic acid (see paper)
46% identity, 93% coverage: 1:141/151 of query aligns to 7:148/151 of 3n8kM

query
sites
3n8kM

M

M

T

S

D

E

L

L

-

I

V

V

Y

N

V

V

L

I

N

N

G

G

S
x
P

N
|
N

L

L

N

G

M

R

L

L

G

G

K

R

R
|
R

E

E

P

P

H

A

L

V

Y
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Y

G

G

A

G

T

T

L

H

A

D

Q

E

I

L

Q

V

Q

A

R

L

V

I

E

E

A

R

L

E

A

A

E

A

Q

E

L

L

S

G

L

L

T

K

C

A

D

V

F

V

R

R

Q

Q

T

S

N

D

S

S

E

E

A

A

T

Q

L

L

V

L

D

D

W

W

L

I

Q

H

E

Q

A

A

F

A

E

D

R

A

N

A

A

E

A

P

V

V

I

I

I

L

N
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N

P

A

A
x
G

G
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G

F

L

S

T

F
x
H

A

T

S

S

V

V

P

A

V

L

F

R

D

D

A

A

V

C

K

A

L

E

I

L

Q

S

Q

A

P

P

L

L

I

I

E
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E

L

V

H
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H

I
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I

T
x
S

N

N

I

V

H

H

K

A

R
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R

D

E

E

E

T

F

Y
x
R

R

R

H

H

S

S

L

Y

I

L

S

S

R

P

A

I

A

A

T

T

G

G

V

V

I

I

C

V

G

G

L

L

G

G

A

I

N

Q

G

G

Y

Y

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A

L

L

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R

A

Y

M

L

A

A

active site: P18 (≠ S11), N19 (= N12), N82 (= N75), G85 (= G78), E106 (= E99), H108 (= H101), R115 (= R108)
binding 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid: R26 (= R19), Y31 (= Y24), N82 (= N75), G84 (≠ A77), H88 (≠ F81), H108 (= H101), I109 (= I102), S110 (≠ T103), R119 (≠ Y112)

4kijA Design and structural analysis of aromatic inhibitors of type ii dehydroquinase dehydratase from mycobacterium tuberculosis - compound 35c [3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid] (see paper)
45% identity, 91% coverage: 4:141/151 of query aligns to 3:140/142 of 4kijA

query
sites
4kijA

L

I

V

V

Y

N

V

V

L

I

N

N

G

G

S
x
P

N
|
N

L

L

N

G

M

R

L

L

G

A

K

R

R
|
R

E
|
E

P

P

H

A

L

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Y
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Y

G

G

A

G

T

T

L

H

A

D

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E

I

L

Q

V

Q

A

R

L

V

I

E

E

A

R

L

E

A

A

E

A

Q

E

L

L

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G

L

L

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K

C

A

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V

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R

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S

E

E

A

A

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L

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L

D

D

W

W

L

I

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H

E

Q

A

A

F

A

E

D

R

A

N

A

A

E

A

P

V

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

F

L

S

T

F

H

A

T

S

S

V

V

P

A

V

L

F

R

D

D

A

A

V

C

K

A

L

E

I

L

Q

S

Q

A

P

P

L

L

I

I

E
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E

L

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H
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H

I
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I

T
x
S

N

N

I

V

H

H

K

A

R
|
R

D

E

E

E

T

F

Y
x
R

R

R

H

H

S

S

L

Y

I

L

S

S

R

P

A

I

A

A

T

T

G

G

V

V

I

I

C

V

G

G

L

L

G

G

A

I

N

Q

G

G

Y

Y

V

L

A

A

L

L

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R

A

Y

M

L

A

A

active site: P10 (≠ S11), N11 (= N12), R18 (= R19), Y23 (= Y24), N74 (= N75), G77 (= G78), E98 (= E99), H100 (= H101), R107 (= R108)
binding 3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid: E19 (= E20), Y23 (= Y24), N74 (= N75), G76 (≠ A77), H100 (= H101), I101 (= I102), S102 (≠ T103), R111 (≠ Y112)

1gtzA Structure of streptomyces coelicolor type ii dehydroquinase r23a mutant in complex with dehydroshikimate (see paper)
41% identity, 93% coverage: 5:145/151 of query aligns to 8:149/149 of 1gtzA

query
sites
1gtzA

V

I

Y

M

V

I

L

L

N

N

G

G

S
x
P

N
|
N

L

L

N

N

M

L

L

L

G

G

K

Q

R
x
A

E

Q

P

P

H

E

L

I

Y
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Y

G

G

A

S

T

D

T

T

L

L

A

A

Q

D

I

V

Q

E

Q

A

R

L

V

C

E

V

A

K

L

A

A

A

E

A

Q

A

L

H

S

G

L

G

T

T

C

V

D

D

F

F

R

R

Q

Q

T

S

N

N

S

H

E

E

A

G

T

E

L

L

V

V

D

D

W

W

L

I

Q

H

E

E

A

A

F

R

E

L

R

N

N

H

A

C

A

G

V

I

I

V

I

I

N
|
N

P

P

A
|
A

G
x
A

F

Y

S

S

F
x
H

A

T

S

S

V

V

P

A

V

I

F

L

D

D

A

A

V

L

K

N

L

T

I

C

Q

D

Q

G

-

L

P

P

L

V

I

V

E
|
E

L

V

H
|
H

I
|
I

T
x
S

N

N

I

I

H

H

K

Q

R
|
R

D

E

E

P

T

F

Y
x
R

R

H

H

H

S

S

L

Y

I

V

S

S

R

Q

A

R

A

A

T

D

G

G

V

V

I

V

C

A

G

G

L

C

G

G

A

V

N

Q

G

G

Y

Y

V

V

V

F

A

G

L

V

Q

E

A

R

M

I

A

A

M

A

A

L

L

A

G

G

active site: P14 (≠ S11), N15 (= N12), A22 (≠ R19), Y27 (= Y24), N78 (= N75), A81 (≠ G78), E103 (= E99), H105 (= H101), R112 (= R108)
binding 3-dehydroshikimate: Y27 (= Y24), A80 (= A77), A81 (≠ G78), H84 (≠ F81), H105 (= H101), I106 (= I102), S107 (≠ T103), R116 (≠ Y112)

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, 97% coverage: 5:150/151 of query aligns to 3:151/153 of 2xd9A

query
sites
2xd9A

V

I

Y

L

V

V

L

I

N

Q

G

G

S
x
P

N
|
N

L

L

N

N

M

M

L
|
L

G

G

K

H

R
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R

E

D

P

P

H

R

L

L

Y
|
Y

G

G

A

M

T

V

T

T

L

L

A

D

Q

Q

I

I

Q

H

Q

E

R

I

V

M

E

Q

A

T

L

F

A

V

E

K

Q

Q

-

G

-

N

L

L

S

D

L

V

T

E

C

L

D

E

F

F

R

F

Q

Q

T

T

N

N

S

F

E

E

A

G

T

E

L

I

V

I

D

D

W

K

L

I

Q

Q

E

E

A

S

F

V

E

G

R

S

N

D

-

Y

A

E

A

G

V

I

I

I

N
|
N

P

P

A
x
G

G
x
A

F

F

S

S

F
x
H

A

T

S

S

V

I

P

A

V

I

F

A

D

D

A

A

V

I

K

M

L

L

I

A

Q

G

Q

K

P

P

L

V

I

I

E
|
E

L

V

H
|
H

I
x
L

T
|
T

N

N

I

I

H

Q

K

A

R
|
R

D

E

E

E

T

F

Y
x
R

R

K

H

N

S

S

L

Y

I

T

S

G

R

A

A

A

A

C

T

G

G

G

V

V

I

I

C

M

G

G

L

F

G

G

A

P

N

L

G

G

Y

Y

V

N

V

M

A

A

L

L

Q

M

A

A

M

M

A

V

M

N

A

I

L

L

G

A

K

E

T

M

P

K

A

A

F

F

active site: P9 (≠ S11), N10 (= N12), R17 (= R19), Y22 (= Y24), N76 (= N75), A79 (≠ G78), E100 (= E99), H102 (= H101), R109 (= R108)
binding (4r,6r,7s)-4,6,7-trihydroxy-2-[(1e)-prop-1-en-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid: N10 (= N12), L14 (= L16), Y22 (= Y24), N76 (= N75), G78 (≠ A77), A79 (≠ G78), H82 (≠ F81), H102 (= H101), L103 (≠ I102), T104 (= T103), R113 (≠ Y112)

Query Sequence

>H281DRAFT_01809 FitnessBrowser__Burk376:H281DRAFT_01809
MTDLVYVLNGSNLNMLGKREPHLYGATTLAQIQQRVEALAEQLSLTCDFRQTNSEATLVD
WLQEAFERNAAVIINPAGFSFASVPVFDAVKLIQQPLIELHITNIHKRDETYRHSLISRA
ATGVICGLGANGYVVALQAMAMALGKTPAFD

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