SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_012114591.1 NCBI__GCF_000017645.1:WP_012114591.1 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)

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)
51% identity, 97% coverage: 5:150/151 of query aligns to 10:156/157 of P15474

query
sites
P15474

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R24 (≠ D19) 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)
52% identity, 93% coverage: 5:144/151 of query aligns to 8:148/149 of 2cjfA

query
sites
2cjfA

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binding (1s,4s,5s)-1,4,5-trihydroxy-3-[3-(phenylthio)phenyl]cyclohex-2-ene-1-carboxylic acid: N15 (= N12), L16 (≠ A13), L18 (= L15), L19 (≠ Y16), R22 (≠ D19), Y27 (= Y24), N78 (= N75), A80 (= A77), A81 (≠ G78), H84 (≠ Y81), H105 (= H101), I106 (≠ M102), S107 (= S103), R116 (= R112)

2bt4A Type ii dehydroquinase inhibitor complex (see paper)
52% identity, 93% coverage: 5:144/151 of query aligns to 8:148/149 of 2bt4A

query
sites
2bt4A

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binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N15 (= N12), L18 (= L15), R22 (≠ D19), Y27 (= Y24), N78 (= N75), A80 (= A77), A81 (≠ G78), H84 (≠ Y81), H105 (= H101), I106 (≠ M102), S107 (= S103), R116 (= R112)

1gu1A Crystal structure of type ii dehydroquinase from streptomyces coelicolor complexed with 2,3-anhydro-quinic acid (see paper)
52% identity, 93% coverage: 5:144/151 of query aligns to 8:148/149 of 1gu1A

query
sites
1gu1A

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active site: P14 (= P11), N15 (= N12), R22 (≠ D19), 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 (≠ Y81), H105 (= H101), I106 (≠ M102), S107 (= S103), R116 (= R112)
binding glycerol: N15 (= N12), L16 (≠ A13), L19 (≠ Y16), Y27 (= Y24)

1v1jA Crystal structure of type ii dehydroquintae dehydratase from streptomyces coelicolor in complex with 3-fluoro (see paper)
52% identity, 93% coverage: 5:144/151 of query aligns to 9:149/150 of 1v1jA

query
sites
1v1jA

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active site: P15 (= P11), N16 (= N12), R23 (≠ D19), 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 (≠ Y81), H106 (= H101), I107 (≠ M102), S108 (= S103), R117 (= R112)

1gtzA Structure of streptomyces coelicolor type ii dehydroquinase r23a mutant in complex with dehydroshikimate (see paper)
52% identity, 93% coverage: 5:144/151 of query aligns to 8:148/149 of 1gtzA

query
sites
1gtzA

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active site: P14 (= P11), N15 (= N12), A22 (≠ D19), Y27 (= Y24), N78 (= N75), A81 (≠ G78), E103 (= E99), H105 (= H101), R112 (= R108)
binding 3-dehydroshikimate: Y27 (= Y24), A80 (= A77), A81 (≠ G78), H84 (≠ Y81), H105 (= H101), I106 (≠ M102), S107 (= S103), R116 (= R112)

5ydbA Crystal structure of the complex of type ii dehydroquinate dehydratase from acinetobacter baumannii with dehydroquinic acid at 1.76 angstrom resolution
45% identity, 95% coverage: 3:145/151 of query aligns to 1:144/145 of 5ydbA

query
sites
5ydbA

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active site: P9 (= P11), N10 (= N12), R17 (≠ D19), Y22 (= Y24), N74 (= N75), A77 (≠ G78), E98 (= E99), H100 (= H101), R107 (= R108)
binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: N74 (= N75), A76 (= A77), A77 (≠ G78), H80 (≠ Y81), H100 (= H101), L101 (≠ M102), S102 (= S103), R111 (= R112)

5b6pB Structure of the dodecameric type-ii dehydrogenate dehydratase from acinetobacter baumannii at 2.00 a resolution (see paper)
45% identity, 95% coverage: 3:145/151 of query aligns to 1:144/145 of 5b6pB

query
sites
5b6pB

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Q

H

E

Q

A

A

R

Q

A

T

K

E

-

G

A

V

D

K

A

L

I

I

V

I

I

I

N
|
N

A

P

A

A

G
x
A

L

L

T

T

Y

H

T

T

S

S

I

V

A

A

I

L

L

R

D

D

A

A

L

L

A

G

F

V

P

A

K

I

P

P

I

F

I

I

E
|
E

A

V

H
|
H

M
x
L

S
|
S

N

N

V

V

Y

H

R

A

R
|
R

E

E

P

A

F

F

R

R

H

H

S

S

F

Y

V

L

S

S

K

D

A

K

A

A

T

I

G

G

I

V

V

I

A

C

G

G

L

L

G

G

A

A

L

K

G

G

Y

Y

E

S

L

F

A

A

I

L

S

D

A

Y

A

A

A

I

K

E

L

K

A

I

Q

Q

active site: P9 (= P11), N10 (= N12), R17 (≠ D19), Y22 (= Y24), N74 (= N75), A77 (≠ G78), E98 (= E99), H100 (= H101), R107 (= R108)
binding sulfate ion: N74 (= N75), H100 (= H101), L101 (≠ M102), S102 (= S103)

8idrC Crystal structure of apo-form of dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
42% identity, 95% coverage: 5:147/151 of query aligns to 4:146/147 of 8idrC

query
sites
8idrC

I

I

F

L

I

L

N

N

G

G

P

P

N

N

A

L

N

N

L

M

Y

L

G

G

L

K

D

R

P

E

S

P

G

D

T

I

Y

Y

G

G

S

H

E

D

S

T

F

L

P

E

A

D

I

V

E

V

A

A

R

L

C

A

Q

T

A

A

H

E

A

A

G

K

L

H

G

G

V

L

T

E

L

V

D

E

F

A

R

L

Q

Q

S

S

N

N

H

H

E

E

G

G

V

E

M

L

V

I

D

D

W

A

I

L

Q

H

E

N

A

A

R

R

A

G

K

T

A

H

D

I

A

G

I

C

V

V

I

I

N
|
N

A

P

A
x
G

G

G

L

L

T

T

Y

H

T

T

S

S

I

V

A

A

I

L

L

L

D

D

A

A

L

V

L

K

A

A

F

S

P

E

K

L

P

P

I

T

I

V

E

E

A

V

H
|
H

M
x
I

S
|
S

N

N

V

P

Y

H

R

A

R

R

E

E

P

E

F

F

R

R

H

H

S

S

F

Y

V

I

S

S

K

L

A

A

T

V

G

S

I

V

V

I

A

A

G

G

L

A

G

G

A

I

L

Q

G

G

Y

Y

E

R

L

F

A

A

I

V

S

D

A

I

A

L

A

A

K

N

L

L

A

K

Q

K

A

L

E

E

binding citrate anion: N74 (= N75), G76 (≠ A77), H100 (= H101), I101 (≠ M102), S102 (= S103)

8iduA Crystal structure of substrate bound-form dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
42% identity, 93% coverage: 5:145/151 of query aligns to 4:144/145 of 8iduA

query
sites
8iduA

I

I

F

L

I

L

N

N

G

G

P

P

N

N

A

L

N

N

L

M

Y

L

G

G

L

K

D

A

P

E

S

P

G

D

T

I

Y
|
Y

G

G

S

H

E

D

S

T

F

L

P

E

A

D

I

V

E

V

A

A

R

L

C

A

Q

T

A

A

H

E

A

A

G

K

L

H

G

G

V

L

T

E

L

V

D

E

F

A

R

L

Q

Q

S

S

N

N

H

H

E

E

G

G

V

E

M

L

V

I

D

D

W

A

I

L

Q

H

E

N

A

A

R

R

A

G

K

T

A

H

D

I

A

G

I

C

V

V

I

I

N
|
N

A

P

A
x
G

G
|
G

L

L

T

T

Y
x
H

T

T

S

S

I

V

A

A

I

L

L

L

D

D

A

A

L

V

L

K

A

A

F

S

P

E

K

L

P

P

I

T

I

V

E

E

A

V

H
|
H

M
x
I

S
|
S

N

N

V

P

Y

H

R

A

R

R

E

E

P

E

F

F

R
|
R

H

H

S

S

F

Y

V

I

S

S

K

L

A

A

T

V

G

S

I

V

V

I

A

A

G

G

L

A

G

G

A

I

L

Q

G

G

Y

Y

E

R

L

F

A

A

I

V

S

D

A

I

A

L

A

A

K

N

L

L

A

K

Q

K

binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: Y23 (= Y24), N74 (= N75), G76 (≠ A77), G77 (= G78), H80 (≠ Y81), H100 (= H101), I101 (≠ M102), S102 (= S103), R111 (= R112)

3n76A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with compound 5 (see paper)
41% identity, 91% coverage: 5:142/151 of query aligns to 4:141/143 of 3n76A

query
sites
3n76A

I

V

F

N

F

V

I

I

N

N

G

G

P
|
P

N
|
N

A

L

N

G

L
x
R

Y

L

G

G

L

R

D
x
R

P

E

S

P

G

A

T

V

Y
|
Y

G

G

S

G

E

T

S

T

F

H

P

D

A

E

I

L

E

V

A

A

R

L

C

I

Q

E

A

R

H

E

A

A

G

E

L

L

G

G

V

L

T

K

L

A

D

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

V

Q

M

L

V

L

D

D

W

W

I

I

Q

H

E

Q

A

A

R

A

A

D

K

A

A

A

D

E

A

P

I

V

V

I

I

L

N
|
N

A

A

A
x
G

G
|
G

L

L

T

T

Y
x
H

T

T

S

S

I

V

A

A

I

L

L

R

D

D

A

A

L

C

L

A

A

E

F

L

P

S

K

A

P

P

I

L

I

I

E
|
E

A

V

H
|
H

M
x
I

S
|
S

N

N

V

V

Y

H

R

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

F

Y

V

L

S

S

K

P

A

I

A

A

T

T

G

G

I

V

V

I

A

V

G

G

L

L

G

G

A

I

L

Q

G

G

Y

Y

E

L

L

L

A

A

I

L

S

R

A

Y

A

L

A

A

K

E

active site: P10 (= P11), N11 (= N12), R18 (≠ D19), 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 (≠ L15), R18 (≠ D19), Y23 (= Y24), N74 (= N75), G76 (≠ A77), G77 (= G78), H80 (≠ Y81), H100 (= H101), I101 (≠ M102), S102 (= S103), R111 (= R112)

4b6oA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
41% identity, 91% coverage: 5:142/151 of query aligns to 4:141/142 of 4b6oA

query
sites
4b6oA

I

V

F

N

F

V

I

I

N

N

G

G

P
|
P

N
|
N

A

L

N

G

L

R

Y

L

G

G

L

R

D
x
R

P

E

S

P

G

A

T

V

Y
|
Y

G

G

S

G

E

T

S

T

F

H

P

D

A

E

I

L

E

V

A

A

R

L

C

I

Q

E

A

R

H

E

A

A

G

E

L

L

G

G

V

L

T

K

L

A

D

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

V

Q

M

L

V

L

D

D

W

W

I

I

Q

H

E

Q

A

A

R

A

A

D

K

A

A

A

D

E

A

P

I

V

V

I

I

L

N
|
N

A

A

A
x
G

G
|
G

L

L

T

T

Y
x
H

T

T

S

S

I

V

A

A

I

L

L

R

D

D

A

A

L

C

L

A

A

E

F

L

P

S

K

A

P

P

I

L

I

I

E
|
E

A

V

H
|
H

M
x
I

S
|
S

N

N

V

V

Y

H

R

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

F

Y

V

L

S

S

K

P

A

I

A

A

T

T

G

G

I

V

V

I

A

V

G

G

L

L

G

G

A

I

L

Q

G

G

Y

Y

E

L

L

L

A

A

I

L

S

R

A

Y

A

L

A

A

K

E

active site: P10 (= P11), N11 (= N12), R18 (≠ D19), 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 (≠ Y81), H100 (= H101), I101 (≠ M102), S102 (= S103), R111 (= R112)

3n59C Type ii dehydroquinase from mycobacterium tuberculosis complexed with 3-dehydroshikimate (see paper)
41% identity, 91% coverage: 5:142/151 of query aligns to 4:141/142 of 3n59C

query
sites
3n59C

I

V

F

N

F

V

I

I

N

N

G

G

P
|
P

N
|
N

A

L

N

G

L

R

Y

L

G

G

L

R

D
x
R

P

E

S

P

G

A

T

V

Y
|
Y

G

G

S

G

E

T

S

T

F

H

P

D

A

E

I

L

E

V

A

A

R

L

C

I

Q

E

A

R

H

E

A

A

G

E

L

L

G

G

V

L

T

K

L

A

D

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

V

Q

M

L

V

L

D

D

W

W

I

I

Q

H

E

Q

A

A

R

A

A

D

K

A

A

A

D

E

A

P

I

V

V

I

I

L

N
|
N

A

A

A
x
G

G
|
G

L

L

T

T

Y
x
H

T

T

S

S

I

V

A

A

I

L

L

R

D

D

A

A

L

C

L

A

A

E

F

L

P

S

K

A

P

P

I

L

I

I

E
|
E

A

V

H
|
H

M
x
I

S
|
S

N

N

V

V

Y

H

R

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

F

Y

V

L

S

S

K

P

A

I

A

A

T

T

G

G

I

V

V

I

A

V

G

G

L

L

G

G

A

I

L

Q

G

G

Y

Y

E

L

L

L

A

A

I

L

S

R

A

Y

A

L

A

A

K

E

active site: P10 (= P11), N11 (= N12), R18 (≠ D19), N74 (= N75), G77 (= G78), E98 (= E99), H100 (= H101), R107 (= R108)
binding (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid: R18 (≠ D19), Y23 (= Y24), G76 (≠ A77), G77 (= G78), H80 (≠ Y81), H100 (= H101), I101 (≠ M102), S102 (= S103), R111 (= R112)

4cl0A Structure of the mycobacterium tuberculosis type ii dehydroquinase inhibited by a 3-dehydroquinic acid derivative
41% identity, 91% coverage: 5:142/151 of query aligns to 3:140/140 of 4cl0A

query
sites
4cl0A

I

V

F

N

F

V

I

I

N

N

G

G

P
|
P

N
|
N

A

L

N

G

L

R

Y

L

G

G

L

R

D
x
R

P

E

S

P

G

A

T

V

Y
|
Y

G

G

S

G

E

T

S

T

F

H

P

D

A

E

I

L

E

V

A

A

R

L

C

I

Q

E

A

R

H

E

A

A

G

E

L

L

G

G

V

L

T

K

L

A

D

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

V

Q

M

L

V

L

D

D

W

W

I

I

Q

H

E

Q

A

A

R

A

A

D

K

A

A

A

D

E

A

P

I

V

V

I

I

L

N
|
N

A

A

A
x
G

G
|
G

L

L

T

T

Y
x
H

T

T

S

S

I

V

A

A

I

L

L

R

D

D

A

A

L

C

L

A

A

E

F

L

P

S

K

A

P

P

I

L

I

I

E
|
E

A

V

H
|
H

M
x
I

S
|
S

N

N

V

V

Y

H

R

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

F

Y

V

L

S

S

K

P

A

I

A

A

T

T

G

G

I

V

V

I

A

V

G

G

L

L

G

G

A

I

L

Q

G

G

Y

Y

E

L

L

L

A

A

I

L

S

R

A

Y

A

L

A

A

K

E

active site: P9 (= P11), N10 (= N12), R17 (≠ D19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding (2r)-2-methyl-3-dehydroquinic acid: R17 (≠ D19), Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ Y81), H99 (= H101), I100 (≠ M102), S101 (= S103), R110 (= R112)

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)
41% identity, 91% coverage: 5:142/151 of query aligns to 3:140/141 of 4kiwA

query
sites
4kiwA

I

V

F

N

F

V

I

I

N

N

G

G

P
|
P

N
|
N

A
x
L

N

G

L
x
R

Y
x
L

G

G

L

R

D
x
R

P

E

S

P

G

A

T

V

Y
|
Y

G

G

S

G

E

T

S

T

F

H

P

D

A

E

I

L

E

V

A

A

R

L

C

I

Q

E

A

R

H

E

A

A

G

E

L

L

G

G

V

L

T

K

L

A

D

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

V

Q

M

L

V

L

D

D

W

W

I

I

Q

H

E

Q

A

A

R

A

A

D

K

A

A

A

D

E

A

P

I

V

V

I

I

L

N
|
N

A

A

A
x
G

G
|
G

L

L

T

T

Y
x
H

T

T

S

S

I

V

A

A

I

L

L

R

D

D

A

A

L

C

L

A

A

E

F

L

P

S

K

A

P

P

I

L

I

I

E
|
E

A

V

H
|
H

M
x
I

S
|
S

N

N

V
|
V

Y

H

R

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

F

Y

V

L

S

S

K

P

A

I

A

A

T

T

G

G

I

V

V

I

A

V

G

G

L

L

G

G

A

I

L

Q

G

G

Y

Y

E

L

L

L

A

A

I

L

S

R

A

Y

A

L

A

A

K

E

active site: P9 (= P11), N10 (= N12), R17 (≠ D19), 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 (≠ A13), R13 (≠ L15), L14 (≠ Y16), Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ Y81), H99 (= H101), I100 (≠ M102), S101 (= S103), V103 (= V105), R110 (= R112)

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)
41% identity, 91% coverage: 5:142/151 of query aligns to 3:140/141 of 4kiuA

query
sites
4kiuA

I

V

F

N

F

V

I

I

N

N

G

G

P
|
P

N
|
N

A

L

N

G

L
x
R

Y
x
L

G

G

L

R

D
x
R

P
x
E

S

P

G

A

T

V

Y
|
Y

G

G

S

G

E

T

S

T

F

H

P

D

A

E

I

L

E

V

A

A

R

L

C

I

Q

E

A

R

H

E

A

A

G

E

L

L

G

G

V

L

T

K

L

A

D

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

V

Q

M

L

V

L

D

D

W

W

I

I

Q

H

E

Q

A

A

R

A

A

D

K

A

A

A

D

E

A

P

I

V

V

I

I

L

N
|
N

A

A

A
x
G

G
|
G

L

L

T

T

Y
x
H

T

T

S

S

I

V

A

A

I

L

L

R

D

D

A

A

L

C

L

A

A

E

F

L

P

S

K

A

P

P

I

L

I

I

E
|
E

A

V

H
|
H

M
x
I

S
|
S

N

N

V

V

Y

H

R

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

F

Y

V

L

S

S

K

P

A

I

A

A

T

T

G

G

I

V

V

I

A

V

G

G

L

L

G

G

A

I

L

Q

G

G

Y

Y

E

L

L

L

A

A

I

L

S

R

A

Y

A

L

A

A

K

E

active site: P9 (= P11), N10 (= N12), R17 (≠ D19), 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 (≠ L15), L14 (≠ Y16), E18 (≠ P20), Y22 (= Y24), G75 (≠ A77), H79 (≠ Y81), H99 (= H101), I100 (≠ M102), S101 (= S103), R110 (= R112)

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)
41% identity, 91% coverage: 5:142/151 of query aligns to 3:140/141 of 4ciwA

query
sites
4ciwA

I

V

F

N

F

V

I

I

N

N

G

G

P
|
P

N
|
N

A

L

N

G

L

R

Y

L

G

G

L

R

D
x
R

P

E

S

P

G

A

T

V

Y
|
Y

G

G

S

G

E

T

S

T

F

H

P

D

A

E

I

L

E

V

A

A

R

L

C

I

Q

E

A

R

H

E

A

A

G

E

L

L

G

G

V

L

T

K

L

A

D

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

V

Q

M

L

V

L

D

D

W

W

I

I

Q

H

E

Q

A

A

R

A

A

D

K

A

A

A

D

E

A

P

I

V

V

I

I

L

N
|
N

A

A

A
x
G

G
|
G

L

L

T

T

Y
x
H

T

T

S

S

I

V

A

A

I

L

L

R

D

D

A

A

L

C

L

A

A

E

F

L

P

S

K

A

P

P

I

L

I

I

E
|
E

A

V

H
|
H

M
x
I

S
|
S

N

N

V

V

Y

H

R

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

F

Y

V

L

S

S

K

P

A

I

A

A

T

T

G

G

I

V

V

I

A

V

G

G

L

L

G

G

A

I

L

Q

G

G

Y

Y

E

L

L

L

A

A

I

L

S

R

A

Y

A

L

A

A

K

E

active site: P9 (= P11), N10 (= N12), R17 (≠ D19), 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 (≠ Y81), H99 (= H101), I100 (≠ M102), S101 (= S103), R110 (= R112)

3n87A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 3 (see paper)
41% identity, 91% coverage: 5:142/151 of query aligns to 3:140/141 of 3n87A

query
sites
3n87A

I

V

F

N

F

V

I

I

N

N

G

G

P
|
P

N
|
N

A

L

N

G

L

R

Y

L

G

G

L

R

D
x
R

P

E

S

P

G

A

T

V

Y
|
Y

G

G

S

G

E

T

S

T

F

H

P

D

A

E

I

L

E

V

A

A

R

L

C

I

Q

E

A

R

H

E

A

A

G

E

L

L

G

G

V

L

T

K

L

A

D

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

V

Q

M

L

V

L

D

D

W

W

I

I

Q

H

E

Q

A

A

R

A

A

D

K

A

A

A

D

E

A

P

I

V

V

I

I

L

N
|
N

A

A

A
x
G

G
|
G

L

L

T

T

Y
x
H

T

T

S

S

I

V

A

A

I

L

L

R

D

D

A

A

L

C

L

A

A

E

F

L

P

S

K

A

P

P

I

L

I

I

E
|
E

A

V

H
|
H

M
x
I

S
|
S

N

N

V

V

Y

H

R

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

F

Y

V

L

S

S

K

P

A

I

A

A

T

T

G

G

I

V

V

I

A

V

G

G

L

L

G

G

A

I

L

Q

G

G

Y

Y

E

L

L

L

A

A

I

L

S

R

A

Y

A

L

A

A

K

E

active site: P9 (= P11), N10 (= N12), R17 (≠ D19), 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 (≠ Y81), H99 (= H101), I100 (≠ M102), S101 (= S103), R110 (= R112)

3n86A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 4 (see paper)
41% identity, 91% coverage: 5:142/151 of query aligns to 3:140/141 of 3n86A

query
sites
3n86A

I

V

F

N

F

V

I

I

N

N

G

G

P
|
P

N
|
N

A

L

N

G

L
x
R

Y

L

G

G

L

R

D
x
R

P
x
E

S

P

G

A

T

V

Y
|
Y

G

G

S

G

E

T

S

T

F

H

P

D

A

E

I

L

E

V

A

A

R

L

C

I

Q

E

A

R

H

E

A

A

G

E

L

L

G

G

V

L

T

K

L

A

D

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

V

Q

M

L

V

L

D

D

W

W

I

I

Q

H

E

Q

A

A

R

A

A

D

K

A

A

A

D

E

A

P

I

V

V

I

I

L

N
|
N

A

A

A
x
G

G
|
G

L

L

T

T

Y
x
H

T

T

S

S

I

V

A

A

I

L

L

R

D
|
D

A

A

L

C

L

A

A
x
E

F

L

P

S

K

A

P

P

I

L

I

I

E
|
E

A

V

H
|
H

M
x
I

S
|
S

N

N

V

V

Y

H

R

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

F

Y

V

L

S

S

K

P

A

I

A

A

T

T

G

G

I

V

V

I

A

V

G

G

L

L

G

G

A

I

L

Q

G

G

Y

Y

E

L

L

L

A

A

I

L

S

R

A

Y

A

L

A

A

K

E

active site: P9 (= P11), N10 (= N12), R17 (≠ D19), 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 (≠ L15), E18 (≠ P20), Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ Y81), D86 (= D88), E90 (≠ A92), H99 (= H101), I100 (≠ M102), S101 (= S103), R110 (= R112)

2xb8A Structure of mycobacterium tuberculosis type ii dehydroquinase in complex with inhibitor compound (2r)-2-(4-methoxybenzyl)-3- dehydroquinic acid (see paper)
41% identity, 91% coverage: 5:142/151 of query aligns to 3:140/141 of 2xb8A

query
sites
2xb8A

I

V

F

N

F

V

I

I

N

N

G

G

P
|
P

N
|
N

A
x
L

N

G

L

R

Y

L

G

G

L

R

D
x
R

P

E

S

P

G

A

T

V

Y
|
Y

G

G

S

G

E

T

S

T

F

H

P

D

A

E

I

L

E

V

A

A

R

L

C

I

Q

E

A

R

H

E

A

A

G

E

L

L

G

G

V

L

T

K

L

A

D

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

V

Q

M

L

V

L

D

D

W

W

I

I

Q

H

E

Q

A

A

R

A

A

D

K

A

A

A

D

E

A

P

I

V

V

I

I

L

N
|
N

A

A

A
x
G

G
|
G

L

L

T

T

Y
x
H

T

T

S

S

I

V

A

A

I

L

L

R

D

D

A

A

L

C

L

A

A

E

F

L

P

S

K

A

P

P

I

L

I

I

E
|
E

A

V

H
|
H

M
x
I

S
|
S

N

N

V
|
V

Y

H

R

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

F

Y

V

L

S

S

K

P

A

I

A

A

T

T

G

G

I

V

V

I

A

V

G

G

L

L

G

G

A

I

L

Q

G

G

Y

Y

E

L

L

L

A

A

I

L

S

R

A

Y

A

L

A

A

K

E

active site: P9 (= P11), N10 (= N12), R17 (≠ D19), 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 (≠ A13), Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ Y81), H99 (= H101), I100 (≠ M102), S101 (= S103), V103 (= V105), R110 (= R112)

Query Sequence

>WP_012114591.1 NCBI__GCF_000017645.1:WP_012114591.1
MATTIFFINGPNANLYGLDPSGTYGSESFPAIEARCQAHAAGLGVTLDFRQSNHEGVMVD
WIQEARAKADAIVINAAGLTYTSIAILDALLAFPKPIIEAHMSNVYRREPFRHHSFVSKA
ATGIVAGLGALGYELAISAAAKLAQAEGAQL

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