SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_012171597.1 NCBI__GCF_000010525.1:WP_012171597.1 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)
59% identity, 93% coverage: 5:140/147 of query aligns to 10:147/157 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

2cjfA Type ii dehydroquinase inhibitor complex (see paper)
59% identity, 93% coverage: 5:140/147 of query aligns to 8:145/149 of 2cjfA

query
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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 (= L13), L18 (= L15), L19 (= L16), R22 (= R19), Y27 (= Y24), N78 (= N74), A80 (≠ G76), A81 (= A77), H84 (= H80), H105 (= H100), I106 (≠ L101), S107 (= S102), R116 (= R111)

2bt4A Type ii dehydroquinase inhibitor complex (see paper)
59% identity, 93% coverage: 5:140/147 of query aligns to 8:145/149 of 2bt4A

query
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2bt4A

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binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N15 (= N12), L18 (= L15), R22 (= R19), Y27 (= Y24), N78 (= N74), A80 (≠ G76), A81 (= A77), H84 (= H80), H105 (= H100), I106 (≠ L101), S107 (= S102), R116 (= R111)

1gu1A Crystal structure of type ii dehydroquinase from streptomyces coelicolor complexed with 2,3-anhydro-quinic acid (see paper)
59% identity, 93% coverage: 5:140/147 of query aligns to 8:145/149 of 1gu1A

query
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active site: P14 (= P11), N15 (= N12), R22 (= R19), Y27 (= Y24), N78 (= N74), A81 (= A77), E103 (= E98), H105 (= H100), R112 (= R107)
binding 2,3 -anhydro-quinic acid: Y27 (= Y24), N78 (= N74), A80 (≠ G76), A81 (= A77), H84 (= H80), H105 (= H100), I106 (≠ L101), S107 (= S102), R116 (= R111)
binding glycerol: N15 (= N12), L16 (= L13), L19 (= L16), Y27 (= Y24)

1v1jA Crystal structure of type ii dehydroquintae dehydratase from streptomyces coelicolor in complex with 3-fluoro (see paper)
59% identity, 93% coverage: 5:140/147 of query aligns to 9:146/150 of 1v1jA

query
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1v1jA

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active site: P15 (= P11), N16 (= N12), R23 (= R19), Y28 (= Y24), N79 (= N74), A82 (= A77), E104 (= E98), H106 (= H100), R113 (= R107)
binding 2-anhydro-3-fluoro-quinic acid: Y28 (= Y24), N79 (= N74), A81 (≠ G76), A82 (= A77), H85 (= H80), H106 (= H100), I107 (≠ L101), S108 (= S102), R117 (= R111)

1gtzA Structure of streptomyces coelicolor type ii dehydroquinase r23a mutant in complex with dehydroshikimate (see paper)
59% identity, 93% coverage: 5:140/147 of query aligns to 8:145/149 of 1gtzA

query
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1gtzA

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active site: P14 (= P11), N15 (= N12), A22 (≠ R19), Y27 (= Y24), N78 (= N74), A81 (= A77), E103 (= E98), H105 (= H100), R112 (= R107)
binding 3-dehydroshikimate: Y27 (= Y24), A80 (≠ G76), A81 (= A77), H84 (= H80), H105 (= H100), I106 (≠ L101), S107 (= S102), R116 (= R111)

3n8kM Type ii dehydroquinase from mycobacterium tuberculosis complexed with citrazinic acid (see paper)
56% identity, 95% coverage: 1:140/147 of query aligns to 7:148/151 of 3n8kM

query
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active site: P18 (= P11), N19 (= N12), N82 (= N74), G85 (≠ A77), E106 (= E98), H108 (= H100), R115 (= R107)
binding 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid: R26 (= R19), Y31 (= Y24), N82 (= N74), G84 (= G76), H88 (= H80), H108 (= H100), I109 (≠ L101), S110 (= S102), R119 (= R111)

4cl0A Structure of the mycobacterium tuberculosis type ii dehydroquinase inhibited by a 3-dehydroquinic acid derivative
55% identity, 93% coverage: 5:140/147 of query aligns to 3:139/140 of 4cl0A

query
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4cl0A

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E

V

V

H
|
H

L
x
I

S
|
S

N

N

V

V

F

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

L

L

S

S

P

P

V

I

V

A

R

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

P

I

Q

Q

S

G

Y

Y

V

L

L

L

G

A

I

L

T

R

A

Y

L

L

A

A

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N74), G76 (≠ A77), E97 (= E98), H99 (= H100), R106 (= R107)
binding (2r)-2-methyl-3-dehydroquinic acid: R17 (= R19), Y22 (= Y24), N73 (= N74), G75 (= G76), G76 (≠ A77), H79 (= H80), H99 (= H100), I100 (≠ L101), S101 (= S102), R110 (= R111)

4b6oA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
55% identity, 93% coverage: 5:140/147 of query aligns to 4:140/142 of 4b6oA

query
sites
4b6oA

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

T

R

R
|
R

E

E

P

P

G

A

I

V

Y
|
Y

G

G

A

G

A

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

T

R

T

E

A

A

Q

E

H

L

G

G

L

L

E

K

L

A

V

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

D

Q

L

L

V

L

D

D

W

W

I

I

-

H

Q

Q

A

A

A

D

G

A

S

A

V

E

G

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

R

R

D

D

A

A

I

C

A

A

G

E

T

L

G

S

V

A

P

P

A

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V

V

F

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

L

L

S

S

P

P

V

I

V

A

R

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

P

I

Q

Q

S

G

Y

Y

V

L

L

L

G

A

I

L

T

R

A

Y

L

L

A

A

active site: P10 (= P11), N11 (= N12), R18 (= R19), Y23 (= Y24), N74 (= N74), G77 (≠ A77), E98 (= E98), H100 (= H100), R107 (= R107)
binding (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N11 (= N12), N74 (= N74), G76 (= G76), G77 (≠ A77), H80 (= H80), H100 (= H100), I101 (≠ L101), S102 (= S102), R111 (= R111)

3n59C Type ii dehydroquinase from mycobacterium tuberculosis complexed with 3-dehydroshikimate (see paper)
55% identity, 93% coverage: 5:140/147 of query aligns to 4:140/142 of 3n59C

query
sites
3n59C

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

T

R

R
|
R

E

E

P

P

G

A

I

V

Y
|
Y

G

G

A

G

A

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

T

R

T

E

A

A

Q

E

H

L

G

G

L

L

E

K

L

A

V

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

D

Q

L

L

V

L

D

D

W

W

I

I

-

H

Q

Q

A

A

A

D

G

A

S

A

V

E

G

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

R

R

D

D

A

A

I

C

A

A

G

E

T

L

G

S

V

A

P

P

A

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V

V

F

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

L

L

S

S

P

P

V

I

V

A

R

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

P

I

Q

Q

S

G

Y

Y

V

L

L

L

G

A

I

L

T

R

A

Y

L

L

A

A

active site: P10 (= P11), N11 (= N12), R18 (= R19), N74 (= N74), G77 (≠ A77), E98 (= E98), H100 (= H100), R107 (= R107)
binding (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid: R18 (= R19), Y23 (= Y24), G76 (= G76), G77 (≠ A77), H80 (= H80), H100 (= H100), I101 (≠ L101), S102 (= S102), R111 (= R111)

3n76A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with compound 5 (see paper)
55% identity, 93% coverage: 5:140/147 of query aligns to 4:140/143 of 3n76A

query
sites
3n76A

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L
x
R

L

L

G

G

T

R

R
|
R

E

E

P

P

G

A

I

V

Y
|
Y

G

G

A

G

A

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

T

R

T

E

A

A

Q

E

H

L

G

G

L

L

E

K

L

A

V

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

D

Q

L

L

V

L

D

D

W

W

I

I

-

H

Q

Q

A

A

A

D

G

A

S

A

V

E

G

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

R

R

D

D

A

A

I

C

A

A

G

E

T

L

G

S

V

A

P

P

A

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V

V

F

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

L

L

S

S

P

P

V

I

V

A

R

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

P

I

Q

Q

S

G

Y

Y

V

L

L

L

G

A

I

L

T

R

A

Y

L

L

A

A

active site: P10 (= P11), N11 (= N12), R18 (= R19), Y23 (= Y24), N74 (= N74), G77 (≠ A77), E98 (= E98), H100 (= H100), R107 (= R107)
binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N11 (= N12), R14 (≠ L15), R18 (= R19), Y23 (= Y24), N74 (= N74), G76 (= G76), G77 (≠ A77), H80 (= H80), H100 (= H100), I101 (≠ L101), S102 (= S102), R111 (= R111)

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)
55% identity, 93% coverage: 5:140/147 of query aligns to 3:139/141 of 4kiwA

query
sites
4kiwA

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L
|
L

N

G

L
x
R

L
|
L

G

G

T

R

R
|
R

E

E

P

P

G

A

I

V

Y
|
Y

G

G

A

G

A

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

T

R

T

E

A

A

Q

E

H

L

G

G

L

L

E

K

L

A

V

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

D

Q

L

L

V

L

D

D

W

W

I

I

-

H

Q

Q

A

A

A

D

G

A

S

A

V

E

G

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

R

R

D

D

A

A

I

C

A

A

G

E

T

L

G

S

V

A

P

P

A

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V
|
V

F

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

L

L

S

S

P

P

V

I

V

A

R

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

P

I

Q

Q

S

G

Y

Y

V

L

L

L

G

A

I

L

T

R

A

Y

L

L

A

A

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N74), G76 (≠ A77), E97 (= E98), H99 (= H100), R106 (= R107)
binding 5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid: N10 (= N12), L11 (= L13), R13 (≠ L15), L14 (= L16), Y22 (= Y24), N73 (= N74), G75 (= G76), G76 (≠ A77), H79 (= H80), H99 (= H100), I100 (≠ L101), S101 (= S102), V103 (= V104), R110 (= R111)

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)
55% identity, 93% coverage: 5:140/147 of query aligns to 3:139/141 of 4kiuA

query
sites
4kiuA

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L
x
R

L
|
L

G

G

T

R

R
|
R

E
|
E

P

P

G

A

I

V

Y
|
Y

G

G

A

G

A

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

T

R

T

E

A

A

Q

E

H

L

G

G

L

L

E

K

L

A

V

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

D

Q

L

L

V

L

D

D

W

W

I

I

-

H

Q

Q

A

A

A

D

G

A

S

A

V

E

G

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

R

R

D

D

A

A

I

C

A

A

G

E

T

L

G

S

V

A

P

P

A

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V

V

F

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

L

L

S

S

P

P

V

I

V

A

R

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

P

I

Q

Q

S

G

Y

Y

V

L

L

L

G

A

I

L

T

R

A

Y

L

L

A

A

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N74), G76 (≠ A77), E97 (= E98), H99 (= H100), R106 (= R107)
binding 5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid: N10 (= N12), R13 (≠ L15), L14 (= L16), E18 (= E20), Y22 (= Y24), G75 (= G76), H79 (= H80), H99 (= H100), I100 (≠ L101), S101 (= S102), R110 (= R111)

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)
55% identity, 93% coverage: 5:140/147 of query aligns to 3:139/141 of 4ciwA

query
sites
4ciwA

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

T

R

R
|
R

E

E

P

P

G

A

I

V

Y
|
Y

G

G

A

G

A

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

T

R

T

E

A

A

Q

E

H

L

G

G

L

L

E

K

L

A

V

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

D

Q

L

L

V

L

D

D

W

W

I

I

-

H

Q

Q

A

A

A

D

G

A

S

A

V

E

G

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

R

R

D

D

A

A

I

C

A

A

G

E

T

L

G

S

V

A

P

P

A

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V

V

F

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

L

L

S

S

P

P

V

I

V

A

R

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

P

I

Q

Q

S

G

Y

Y

V

L

L

L

G

A

I

L

T

R

A

Y

L

L

A

A

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N74), G76 (≠ A77), E97 (= E98), H99 (= H100), R106 (= R107)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid: Y22 (= Y24), N73 (= N74), G75 (= G76), G76 (≠ A77), H79 (= H80), H99 (= H100), I100 (≠ L101), S101 (= S102), R110 (= R111)

3n87A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 3 (see paper)
55% identity, 93% coverage: 5:140/147 of query aligns to 3:139/141 of 3n87A

query
sites
3n87A

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

T

R

R
|
R

E

E

P

P

G

A

I

V

Y
|
Y

G

G

A

G

A

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

T

R

T

E

A

A

Q

E

H

L

G

G

L

L

E

K

L

A

V

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

D

Q

L

L

V

L

D

D

W

W

I

I

-

H

Q

Q

A

A

A

D

G

A

S

A

V

E

G

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

R

R

D

D

A

A

I

C

A

A

G

E

T

L

G

S

V

A

P

P

A

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V

V

F

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

L

L

S

S

P

P

V

I

V

A

R

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

P

I

Q

Q

S

G

Y

Y

V

L

L

L

G

A

I

L

T

R

A

Y

L

L

A

A

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N74), G76 (≠ A77), E97 (= E98), H99 (= H100), R106 (= R107)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N12), Y22 (= Y24), N73 (= N74), G75 (= G76), G76 (≠ A77), H79 (= H80), H99 (= H100), I100 (≠ L101), S101 (= S102), R110 (= R111)

3n86A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 4 (see paper)
55% identity, 93% coverage: 5:140/147 of query aligns to 3:139/141 of 3n86A

query
sites
3n86A

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L
x
R

L

L

G

G

T

R

R
|
R

E
|
E

P

P

G

A

I

V

Y
|
Y

G

G

A

G

A

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

T

R

T

E

A

A

Q

E

H

L

G

G

L

L

E

K

L

A

V

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

D

Q

L

L

V

L

D

D

W

W

I

I

-

H

Q

Q

A

A

A

D

G

A

S

A

V

E

G

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

R

R

D
|
D

A

A

I

C

A

A

G
x
E

T

L

G

S

V

A

P

P

A

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V

V

F

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

L

L

S

S

P

P

V

I

V

A

R

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

P

I

Q

Q

S

G

Y

Y

V

L

L

L

G

A

I

L

T

R

A

Y

L

L

A

A

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N74), G76 (≠ A77), E97 (= E98), H99 (= H100), R106 (= R107)
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 (= E20), Y22 (= Y24), N73 (= N74), G75 (= G76), G76 (≠ A77), H79 (= H80), D86 (= D87), E90 (≠ G91), H99 (= H100), I100 (≠ L101), S101 (= S102), R110 (= R111)

2xb8A Structure of mycobacterium tuberculosis type ii dehydroquinase in complex with inhibitor compound (2r)-2-(4-methoxybenzyl)-3- dehydroquinic acid (see paper)
55% identity, 93% coverage: 5:140/147 of query aligns to 3:139/141 of 2xb8A

query
sites
2xb8A

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L
|
L

N

G

L

R

L

L

G

G

T

R

R
|
R

E

E

P

P

G

A

I

V

Y
|
Y

G

G

A

G

A

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

T

R

T

E

A

A

Q

E

H

L

G

G

L

L

E

K

L

A

V

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

D

Q

L

L

V

L

D

D

W

W

I

I

-

H

Q

Q

A

A

A

D

G

A

S

A

V

E

G

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

R

R

D

D

A

A

I

C

A

A

G

E

T

L

G

S

V

A

P

P

A

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V
|
V

F

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

L

L

S

S

P

P

V

I

V

A

R

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

P

I

Q

Q

S

G

Y

Y

V

L

L

L

G

A

I

L

T

R

A

Y

L

L

A

A

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N74), G76 (≠ A77), E97 (= E98), H99 (= H100), R106 (= R107)
binding (1r,2r,4s,5r)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid: N10 (= N12), L11 (= L13), Y22 (= Y24), N73 (= N74), G75 (= G76), G76 (≠ A77), H79 (= H80), H99 (= H100), I100 (≠ L101), S101 (= S102), V103 (= V104), R110 (= R111)

4b6pA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-perfluorobenzyl-3-dehydroquinic acid (see paper)
55% identity, 93% coverage: 5:140/147 of query aligns to 3:139/142 of 4b6pA

query
sites
4b6pA

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L
|
L

G

G

T

R

R
|
R

E

E

P

P

G

A

I

V

Y
|
Y

G

G

A

G

A

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

T

R

T

E

A

A

Q

E

H

L

G

G

L

L

E

K

L

A

V

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

D

Q

L

L

V

L

D

D

W

W

I

I

-

H

Q

Q

A

A

A

D

G

A

S

A

V

E

G

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

R

R

D

D

A

A

I

C

A

A

G

E

T

L

G

S

V

A

P

P

A

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V

V

F

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

L

L

S

S

P

P

V

I

V

A

R

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

P

I

Q

Q

S

G

Y

Y

V

L

L

L

G

A

I

L

T

R

A

Y

L

L

A

A

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N74), G76 (≠ A77), E97 (= E98), H99 (= H100), R106 (= R107)
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 (= N74), G75 (= G76), G76 (≠ A77), H79 (= H80), H99 (= H100), I100 (≠ L101), S101 (= S102), R110 (= R111)

8idrC Crystal structure of apo-form of dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
54% identity, 95% coverage: 4:143/147 of query aligns to 3:143/147 of 8idrC

query
sites
8idrC

T

K

I

I

H

L

V

L

L

L

N

N

G

G

P

P

N

N

L

L

N

N

L

M

L

L

G

G

T

K

R

R

E

E

P

P

G

D

I

I

Y

Y

G

G

A

H

A

D

T

T

L

L

A

E

D

D

V

V

E

V

A

A

L

L

C

A

R

T

T

A

T

E

A

A

Q

K

H

H

G

G

L

L

E

E

L

V

V

E

F

A

R

L

Q

Q

S

S

N

N

H

H

E

E

G

G

D

E

L

L

V

I

D

D

W

A

I

L

Q

H

A

N

A

A

A

R

G

G

S

T

-

H

V

I

G

G

V

C

V

V

L

I

N
|
N

A

P

G
|
G

A

G

Y

L

T

T

H

H

T

T

S

S

V

V

A

A

L

L

R

L

D

D

A

A

I

V

A

K

G

A

T

S

G

E

V

L

P

P

A

T

V

V

E

E

V

V

H
|
H

L
x
I

S
|
S

N

N

V

P

F

H

A

A

R

R

E

E

P

E

F

F

R

R

H

H

S

S

Y

Y

L

I

S

S

P

L

V

A

R

V

G

S

V

V

I

I

C

A

G

G

F

A

G

G

P

I

Q

Q

S

G

Y

Y

V

R

L

F

G

A

I

V

T

D

A

I

L

L

A

A

T

N

T

L

R

K

binding citrate anion: N74 (= N74), G76 (= G76), H100 (= H100), I101 (≠ L101), S102 (= S102)

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)
55% identity, 93% coverage: 5:140/147 of query aligns to 4:140/142 of 4kijA

query
sites
4kijA

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

A

T

R

R
|
R

E
|
E

P

P

G

A

I

V

Y
|
Y

G

G

A

G

A

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

T

R

T

E

A

A

Q

E

H

L

G

G

L

L

E

K

L

A

V

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

D

Q

L

L

V

L

D

D

W

W

I

I

-

H

Q

Q

A

A

A

D

G

A

S

A

V

E

G

P

V

V

V

I

L

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H

H

T

T

S

S

V

V

A

A

L

L

R

R

D

D

A

A

I

C

A

A

G

E

T

L

G

S

V

A

P

P

A

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V

V

F

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

L

L

S

S

P

P

V

I

V

A

R

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

P

I

Q

Q

S

G

Y

Y

V

L

L

L

G

A

I

L

T

R

A

Y

L

L

A

A

active site: P10 (= P11), N11 (= N12), R18 (= R19), Y23 (= Y24), N74 (= N74), G77 (≠ A77), E98 (= E98), H100 (= H100), R107 (= R107)
binding 3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid: E19 (= E20), Y23 (= Y24), N74 (= N74), G76 (= G76), H100 (= H100), I101 (≠ L101), S102 (= S102), R111 (= R111)

Query Sequence

>WP_012171597.1 NCBI__GCF_000010525.1:WP_012171597.1
MSDTIHVLNGPNLNLLGTREPGIYGAATLADVEALCRTTAAQHGLELVFRQSNHEGDLVD
WIQAAAGSVGVVLNAGAYTHTSVALRDAIAGTGVPAVEVHLSNVFAREPFRHHSYLSPVV
RGVICGFGPQSYVLGITALATTRPARP

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