SitesBLAST

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)
53% identity, 90% coverage: 5:144/155 of query aligns to 4:144/157 of P15474

query
sites
P15474

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R24 (= R25) 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)
53% identity, 90% coverage: 5:144/155 of query aligns to 2:142/149 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 (= N18), L16 (= L19), L18 (= L21), L19 (= L22), R22 (= R25), Y27 (= Y30), N78 (= N81), A80 (≠ G83), A81 (= A84), H84 (= H87), H105 (= H107), I106 (≠ L108), S107 (= S109), R116 (= R118)

2bt4A Type ii dehydroquinase inhibitor complex (see paper)
53% identity, 90% coverage: 5:144/155 of query aligns to 2:142/149 of 2bt4A

query
sites
2bt4A

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binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N15 (= N18), L18 (= L21), R22 (= R25), Y27 (= Y30), N78 (= N81), A80 (≠ G83), A81 (= A84), H84 (= H87), H105 (= H107), I106 (≠ L108), S107 (= S109), R116 (= R118)

1gu1A Crystal structure of type ii dehydroquinase from streptomyces coelicolor complexed with 2,3-anhydro-quinic acid (see paper)
53% identity, 90% coverage: 5:144/155 of query aligns to 2:142/149 of 1gu1A

query
sites
1gu1A

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active site: P14 (= P17), N15 (= N18), R22 (= R25), Y27 (= Y30), N78 (= N81), A81 (= A84), E103 (= E105), H105 (= H107), R112 (= R114)
binding 2,3 -anhydro-quinic acid: Y27 (= Y30), N78 (= N81), A80 (≠ G83), A81 (= A84), H84 (= H87), H105 (= H107), I106 (≠ L108), S107 (= S109), R116 (= R118)
binding glycerol: N15 (= N18), L16 (= L19), L19 (= L22), Y27 (= Y30)

1v1jA Crystal structure of type ii dehydroquintae dehydratase from streptomyces coelicolor in complex with 3-fluoro (see paper)
53% identity, 90% coverage: 5:144/155 of query aligns to 3:143/150 of 1v1jA

query
sites
1v1jA

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active site: P15 (= P17), N16 (= N18), R23 (= R25), Y28 (= Y30), N79 (= N81), A82 (= A84), E104 (= E105), H106 (= H107), R113 (= R114)
binding 2-anhydro-3-fluoro-quinic acid: Y28 (= Y30), N79 (= N81), A81 (≠ G83), A82 (= A84), H85 (= H87), H106 (= H107), I107 (≠ L108), S108 (= S109), R117 (= R118)

1gtzA Structure of streptomyces coelicolor type ii dehydroquinase r23a mutant in complex with dehydroshikimate (see paper)
52% identity, 90% coverage: 5:144/155 of query aligns to 2:142/149 of 1gtzA

query
sites
1gtzA

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active site: P14 (= P17), N15 (= N18), A22 (≠ R25), Y27 (= Y30), N78 (= N81), A81 (= A84), E103 (= E105), H105 (= H107), R112 (= R114)
binding 3-dehydroshikimate: Y27 (= Y30), A80 (≠ G83), A81 (= A84), H84 (= H87), H105 (= H107), I106 (≠ L108), S107 (= S109), R116 (= R118)

3n8kM Type ii dehydroquinase from mycobacterium tuberculosis complexed with citrazinic acid (see paper)
46% identity, 96% coverage: 2:150/155 of query aligns to 3:151/151 of 3n8kM

query
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3n8kM

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active site: P18 (= P17), N19 (= N18), N82 (= N81), G85 (≠ A84), E106 (= E105), H108 (= H107), R115 (= R114)
binding 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid: R26 (= R25), Y31 (= Y30), N82 (= N81), G84 (= G83), H88 (= H87), H108 (= H107), I109 (≠ L108), S110 (= S109), R119 (= R118)

5ydbA Crystal structure of the complex of type ii dehydroquinate dehydratase from acinetobacter baumannii with dehydroquinic acid at 1.76 angstrom resolution
50% identity, 92% coverage: 10:151/155 of query aligns to 2:144/145 of 5ydbA

query
sites
5ydbA

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Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

R

R

D

D

A

A

I

L

A

L

A

G

V

V

N

A

L

I

P

P

T

F

V

I

E
|
E

V

V

H
|
H

L
|
L

S
|
S

N

N

I

V

Y

H

R

A

R
|
R

E

E

D

A

F

F

R
|
R

H

H

S

S

Y

Y

I

L

A

S

P

D

V

K

A

A

I

I

G

G

Q

V

I

I

S

C

G

G

F

L

G

G

V

A

Q

K

S

G

Y

Y

L

S

L

F

G

A

L

L

Q

D

A

Y

L

A

V

I

N

E

H

K

L

I

R

Q

active site: P9 (= P17), N10 (= N18), R17 (= R25), Y22 (= Y30), N74 (= N81), A77 (= A84), E98 (= E105), H100 (= H107), R107 (= R114)
binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: N74 (= N81), A76 (≠ G83), A77 (= A84), H80 (= H87), H100 (= H107), L101 (= L108), S102 (= S109), R111 (= R118)

5b6pB Structure of the dodecameric type-ii dehydrogenate dehydratase from acinetobacter baumannii at 2.00 a resolution (see paper)
50% identity, 92% coverage: 10:151/155 of query aligns to 2:144/145 of 5b6pB

query
sites
5b6pB

S

T

I

I

L

L

A

V

L

I

H

H

G

G

P
|
P

N
|
N

L

L

N

N

L

L

G

G

Q

K

R
|
R

E

E

P

P

G

E

I

V

Y
|
Y

G

G

S

H

L

L

T

T

L

L

A

D

E

N

I

I

N

N

R

R

L

Q

L

L

E

I

E

A

E

Q

G

A

F

E

K

Q

L

A

Q

S

A

I

K

T

V

L

F

D

P

T

L

F

Q

Q

S

S

N

N

H

W

E

E

G

G

I

A

L

I

V

V

D

D

T

R

I

I

H

H

E

Q

A

A

L

-

G

-

Q

Q

H

T

Q

E

G

G

-

V

-

K

-

L

I

I

L

I

I

I

N
|
N

A

P

G

A

A
|
A

Y

L

T

T

H

H

T

T

S

S

V

V

A

A

L

L

R

R

D

D

A

A

I

L

A

L

A

G

V

V

N

A

L

I

P

P

T

F

V

I

E
|
E

V

V

H
|
H

L
|
L

S
|
S

N

N

I

V

Y

H

R

A

R
|
R

E

E

D

A

F

F

R

R

H

H

S

S

Y

Y

I

L

A

S

P

D

V

K

A

A

I

I

G

G

Q

V

I

I

S

C

G

G

F

L

G

G

V

A

Q

K

S

G

Y

Y

L

S

L

F

G

A

L

L

Q

D

A

Y

L

A

V

I

N

E

H

K

L

I

R

Q

active site: P9 (= P17), N10 (= N18), R17 (= R25), Y22 (= Y30), N74 (= N81), A77 (= A84), E98 (= E105), H100 (= H107), R107 (= R114)
binding sulfate ion: N74 (= N81), H100 (= H107), L101 (= L108), S102 (= S109)

4b6pA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-perfluorobenzyl-3-dehydroquinic acid (see paper)
48% identity, 88% coverage: 14:150/155 of query aligns to 6:142/142 of 4b6pA

query
sites
4b6pA

L

I

H

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L
|
L

G

G

Q

R

R
|
R

E

E

P

P

G

A

I

V

Y
|
Y

G

G

S

G

L

T

T

T

L

H

A

D

E

E

I

L

N

V

R

A

L

L

L

I

E

E

E

R

E

E

G

A

F

A

K

E

L

L

Q

G

A

L

K

K

V

A

F

V

P

V

L

R

Q

Q

S

S

N

D

H

S

E

E

G

A

I

Q

L

L

V

L

D

D

T

W

I

I

H

H

E

Q

A

A

L

A

G

D

Q

A

H

A

Q

E

G

P

I

V

L

I

I

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

A

E

V

L

N

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

Y

H

R

A

R
|
R

E

E

D

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

I

L

A

S

P

P

V

I

A

A

I

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

V

I

Q

Q

S

G

Y

Y

L

L

G

A

L

L

Q

R

A

Y

L

L

V

A

N

E

H

H

L

V

active site: P9 (= P17), N10 (= N18), R17 (= R25), Y22 (= Y30), N73 (= N81), G76 (≠ A84), E97 (= E105), H99 (= H107), R106 (= R114)
binding (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N10 (= N18), L14 (= L22), R17 (= R25), Y22 (= Y30), N73 (= N81), G75 (= G83), G76 (≠ A84), H79 (= H87), H99 (= H107), I100 (≠ L108), S101 (= S109), R110 (= R118)

3n76A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with compound 5 (see paper)
48% identity, 88% coverage: 14:150/155 of query aligns to 7:143/143 of 3n76A

query
sites
3n76A

L

I

H

N

G

G

P
|
P

N
|
N

L

L

N

G

L
x
R

L

L

G

G

Q

R

R
|
R

E

E

P

P

G

A

I

V

Y
|
Y

G

G

S

G

L

T

T

T

L

H

A

D

E

E

I

L

N

V

R

A

L

L

L

I

E

E

E

R

E

E

G

A

F

A

K

E

L

L

Q

G

A

L

K

K

V

A

F

V

P

V

L

R

Q

Q

S

S

N

D

H

S

E

E

G

A

I

Q

L

L

V

L

D

D

T

W

I

I

H

H

E

Q

A

A

L

A

G

D

Q

A

H

A

Q

E

G

P

I

V

L

I

I

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

A

E

V

L

N

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

Y

H

R

A

R
|
R

E

E

D

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

I

L

A

S

P

P

V

I

A

A

I

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

V

I

Q

Q

S

G

Y

Y

L

L

G

A

L

L

Q

R

A

Y

L

L

V

A

N

E

H

H

L

V

active site: P10 (= P17), N11 (= N18), R18 (= R25), Y23 (= Y30), N74 (= N81), G77 (≠ A84), E98 (= E105), H100 (= H107), R107 (= R114)
binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N11 (= N18), R14 (≠ L21), R18 (= R25), Y23 (= Y30), N74 (= N81), G76 (= G83), G77 (≠ A84), H80 (= H87), H100 (= H107), I101 (≠ L108), S102 (= S109), R111 (= R118)

4b6oA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
49% identity, 88% coverage: 14:149/155 of query aligns to 7:142/142 of 4b6oA

query
sites
4b6oA

L

I

H

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

Q

R

R
|
R

E

E

P

P

G

A

I

V

Y
|
Y

G

G

S

G

L

T

T

T

L

H

A

D

E

E

I

L

N

V

R

A

L

L

L

I

E

E

E

R

E

E

G

A

F

A

K

E

L

L

Q

G

A

L

K

K

V

A

F

V

P

V

L

R

Q

Q

S

S

N

D

H

S

E

E

G

A

I

Q

L

L

V

L

D

D

T

W

I

I

H

H

E

Q

A

A

L

A

G

D

Q

A

H

A

Q

E

G

P

I

V

L

I

I

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

A

E

V

L

N

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

Y

H

R

A

R
|
R

E

E

D

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

I

L

A

S

P

P

V

I

A

A

I

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

V

I

Q

Q

S

G

Y

Y

L

L

G

A

L

L

Q

R

A

Y

L

L

V

A

N

E

H

H

active site: P10 (= P17), N11 (= N18), R18 (= R25), Y23 (= Y30), N74 (= N81), G77 (≠ A84), E98 (= E105), H100 (= H107), R107 (= R114)
binding (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N11 (= N18), N74 (= N81), G76 (= G83), G77 (≠ A84), H80 (= H87), H100 (= H107), I101 (≠ L108), S102 (= S109), R111 (= R118)

3n59C Type ii dehydroquinase from mycobacterium tuberculosis complexed with 3-dehydroshikimate (see paper)
49% identity, 88% coverage: 14:149/155 of query aligns to 7:142/142 of 3n59C

query
sites
3n59C

L

I

H

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

Q

R

R
|
R

E

E

P

P

G

A

I

V

Y
|
Y

G

G

S

G

L

T

T

T

L

H

A

D

E

E

I

L

N

V

R

A

L

L

L

I

E

E

E

R

E

E

G

A

F

A

K

E

L

L

Q

G

A

L

K

K

V

A

F

V

P

V

L

R

Q

Q

S

S

N

D

H

S

E

E

G

A

I

Q

L

L

V

L

D

D

T

W

I

I

H

H

E

Q

A

A

L

A

G

D

Q

A

H

A

Q

E

G

P

I

V

L

I

I

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

A

E

V

L

N

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

Y

H

R

A

R
|
R

E

E

D

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

I

L

A

S

P

P

V

I

A

A

I

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

V

I

Q

Q

S

G

Y

Y

L

L

G

A

L

L

Q

R

A

Y

L

L

V

A

N

E

H

H

active site: P10 (= P17), N11 (= N18), R18 (= R25), N74 (= N81), G77 (≠ A84), E98 (= E105), H100 (= H107), R107 (= R114)
binding (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid: R18 (= R25), Y23 (= Y30), G76 (= G83), G77 (≠ A84), H80 (= H87), H100 (= H107), I101 (≠ L108), S102 (= S109), R111 (= R118)

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)
49% identity, 88% coverage: 14:149/155 of query aligns to 6:141/141 of 4kiwA

query
sites
4kiwA

L

I

H

N

G

G

P
|
P

N
|
N

L
|
L

N

G

L
x
R

L
|
L

G

G

Q

R

R
|
R

E

E

P

P

G

A

I

V

Y
|
Y

G

G

S

G

L

T

T

T

L

H

A

D

E

E

I

L

N

V

R

A

L

L

L

I

E

E

E

R

E

E

G

A

F

A

K

E

L

L

Q

G

A

L

K

K

V

A

F

V

P

V

L

R

Q

Q

S

S

N

D

H

S

E

E

G

A

I

Q

L

L

V

L

D

D

T

W

I

I

H

H

E

Q

A

A

L

A

G

D

Q

A

H

A

Q

E

G

P

I

V

L

I

I

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

A

E

V

L

N

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I
x
V

Y

H

R

A

R
|
R

E

E

D

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

I

L

A

S

P

P

V

I

A

A

I

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

V

I

Q

Q

S

G

Y

Y

L

L

G

A

L

L

Q

R

A

Y

L

L

V

A

N

E

H

H

active site: P9 (= P17), N10 (= N18), R17 (= R25), Y22 (= Y30), N73 (= N81), G76 (≠ A84), E97 (= E105), H99 (= H107), R106 (= R114)
binding 5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid: N10 (= N18), L11 (= L19), R13 (≠ L21), L14 (= L22), Y22 (= Y30), N73 (= N81), G75 (= G83), G76 (≠ A84), H79 (= H87), H99 (= H107), I100 (≠ L108), S101 (= S109), V103 (≠ I111), R110 (= R118)

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)
49% identity, 88% coverage: 14:149/155 of query aligns to 6:141/141 of 4kiuA

query
sites
4kiuA

L

I

H

N

G

G

P
|
P

N
|
N

L

L

N

G

L
x
R

L
|
L

G

G

Q

R

R
|
R

E
|
E

P

P

G

A

I

V

Y
|
Y

G

G

S

G

L

T

T

T

L

H

A

D

E

E

I

L

N

V

R

A

L

L

L

I

E

E

E

R

E

E

G

A

F

A

K

E

L

L

Q

G

A

L

K

K

V

A

F

V

P

V

L

R

Q

Q

S

S

N

D

H

S

E

E

G

A

I

Q

L

L

V

L

D

D

T

W

I

I

H

H

E

Q

A

A

L

A

G

D

Q

A

H

A

Q

E

G

P

I

V

L

I

I

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

A

E

V

L

N

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

Y

H

R

A

R
|
R

E

E

D

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

I

L

A

S

P

P

V

I

A

A

I

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

V

I

Q

Q

S

G

Y

Y

L

L

G

A

L

L

Q

R

A

Y

L

L

V

A

N

E

H

H

active site: P9 (= P17), N10 (= N18), R17 (= R25), Y22 (= Y30), N73 (= N81), G76 (≠ A84), E97 (= E105), H99 (= H107), R106 (= R114)
binding 5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid: N10 (= N18), R13 (≠ L21), L14 (= L22), E18 (= E26), Y22 (= Y30), G75 (= G83), H79 (= H87), H99 (= H107), I100 (≠ L108), S101 (= S109), R110 (= R118)

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)
49% identity, 88% coverage: 14:149/155 of query aligns to 6:141/141 of 4ciwA

query
sites
4ciwA

L

I

H

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

Q

R

R
|
R

E

E

P

P

G

A

I

V

Y
|
Y

G

G

S

G

L

T

T

T

L

H

A

D

E

E

I

L

N

V

R

A

L

L

L

I

E

E

E

R

E

E

G

A

F

A

K

E

L

L

Q

G

A

L

K

K

V

A

F

V

P

V

L

R

Q

Q

S

S

N

D

H

S

E

E

G

A

I

Q

L

L

V

L

D

D

T

W

I

I

H

H

E

Q

A

A

L

A

G

D

Q

A

H

A

Q

E

G

P

I

V

L

I

I

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

A

E

V

L

N

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

Y

H

R

A

R
|
R

E

E

D

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

I

L

A

S

P

P

V

I

A

A

I

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

V

I

Q

Q

S

G

Y

Y

L

L

G

A

L

L

Q

R

A

Y

L

L

V

A

N

E

H

H

active site: P9 (= P17), N10 (= N18), R17 (= R25), Y22 (= Y30), N73 (= N81), G76 (≠ A84), E97 (= E105), H99 (= H107), R106 (= R114)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid: Y22 (= Y30), N73 (= N81), G75 (= G83), G76 (≠ A84), H79 (= H87), H99 (= H107), I100 (≠ L108), S101 (= S109), R110 (= R118)

3n87A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 3 (see paper)
49% identity, 88% coverage: 14:149/155 of query aligns to 6:141/141 of 3n87A

query
sites
3n87A

L

I

H

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

Q

R

R
|
R

E

E

P

P

G

A

I

V

Y
|
Y

G

G

S

G

L

T

T

T

L

H

A

D

E

E

I

L

N

V

R

A

L

L

L

I

E

E

E

R

E

E

G

A

F

A

K

E

L

L

Q

G

A

L

K

K

V

A

F

V

P

V

L

R

Q

Q

S

S

N

D

H

S

E

E

G

A

I

Q

L

L

V

L

D

D

T

W

I

I

H

H

E

Q

A

A

L

A

G

D

Q

A

H

A

Q

E

G

P

I

V

L

I

I

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

A

E

V

L

N

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

Y

H

R

A

R
|
R

E

E

D

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

I

L

A

S

P

P

V

I

A

A

I

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

V

I

Q

Q

S

G

Y

Y

L

L

G

A

L

L

Q

R

A

Y

L

L

V

A

N

E

H

H

active site: P9 (= P17), N10 (= N18), R17 (= R25), Y22 (= Y30), N73 (= N81), G76 (≠ A84), E97 (= E105), H99 (= H107), R106 (= R114)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N18), Y22 (= Y30), N73 (= N81), G75 (= G83), G76 (≠ A84), H79 (= H87), H99 (= H107), I100 (≠ L108), S101 (= S109), R110 (= R118)

3n86A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 4 (see paper)
49% identity, 88% coverage: 14:149/155 of query aligns to 6:141/141 of 3n86A

query
sites
3n86A

L

I

H

N

G

G

P
|
P

N
|
N

L

L

N

G

L
x
R

L

L

G

G

Q

R

R
|
R

E
|
E

P

P

G

A

I

V

Y
|
Y

G

G

S

G

L

T

T

T

L

H

A

D

E

E

I

L

N

V

R

A

L

L

L

I

E

E

E

R

E

E

G

A

F

A

K

E

L

L

Q

G

A

L

K

K

V

A

F

V

P

V

L

R

Q

Q

S

S

N

D

H

S

E

E

G

A

I

Q

L

L

V

L

D

D

T

W

I

I

H

H

E

Q

A

A

L

A

G

D

Q

A

H

A

Q

E

G

P

I

V

L

I

I

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

A
x
E

V

L

N

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

Y

H

R

A

R
|
R

E

E

D

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

I

L

A

S

P

P

V

I

A

A

I

T

G

G

Q

V

I

I

S

V

G

G

F

L

G

G

V

I

Q

Q

S

G

Y

Y

L

L

G

A

L

L

Q

R

A

Y

L

L

V

A

N

E

H

H

active site: P9 (= P17), N10 (= N18), R17 (= R25), Y22 (= Y30), N73 (= N81), G76 (≠ A84), E97 (= E105), H99 (= H107), R106 (= R114)
binding (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N18), R13 (≠ L21), E18 (= E26), Y22 (= Y30), N73 (= N81), G75 (= G83), G76 (≠ A84), H79 (= H87), D86 (= D94), E90 (≠ A98), H99 (= H107), I100 (≠ L108), S101 (= S109), R110 (= R118)

Query Sequence

>WP_012410889.1 NCBI__GCF_000020025.1:WP_012410889.1
MLNSTLQPLSILALHGPNLNLLGQREPGIYGSLTLAEINRLLEEEGFKLQAKVFPLQSNH
EGILVDTIHEALGQHQGILINAGAYTHTSVALRDAIAAVNLPTVEVHLSNIYRREDFRHH
SYIAPVAIGQISGFGVQSYLLGLQALVNHLRKNET

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