SitesBLAST

5ydbA Crystal structure of the complex of type ii dehydroquinate dehydratase from acinetobacter baumannii with dehydroquinic acid at 1.76 angstrom resolution
52% identity, 92% coverage: 4:149/158 of query aligns to 3:143/145 of 5ydbA

query
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5ydbA

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active site: P9 (= P10), N10 (= N11), R17 (= R18), Y22 (= Y23), N74 (= N79), A77 (= A82), E98 (= E104), H100 (= H106), R107 (= R113)
binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: N74 (= N79), A76 (≠ G81), A77 (= A82), H80 (= H85), H100 (= H106), L101 (≠ I107), S102 (= S108), R111 (= R117)

5b6pB Structure of the dodecameric type-ii dehydrogenate dehydratase from acinetobacter baumannii at 2.00 a resolution (see paper)
52% identity, 92% coverage: 4:149/158 of query aligns to 3:143/145 of 5b6pB

query
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5b6pB

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active site: P9 (= P10), N10 (= N11), R17 (= R18), Y22 (= Y23), N74 (= N79), A77 (= A82), E98 (= E104), H100 (= H106), R107 (= R113)
binding sulfate ion: N74 (= N79), H100 (= H106), L101 (≠ I107), S102 (= S108)

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)
54% identity, 89% coverage: 4:143/158 of query aligns to 10:144/157 of P15474

query
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P15474

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R24 (= R18) 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)
54% identity, 89% coverage: 4:143/158 of query aligns to 8:142/149 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 (= N11), L16 (= L12), L18 (= L14), L19 (= L15), R22 (= R18), Y27 (= Y23), N78 (= N79), A80 (≠ G81), A81 (= A82), H84 (= H85), H105 (= H106), I106 (= I107), S107 (= S108), R116 (= R117)

2bt4A Type ii dehydroquinase inhibitor complex (see paper)
54% identity, 89% coverage: 4:143/158 of query aligns to 8:142/149 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 (= N11), L18 (= L14), R22 (= R18), Y27 (= Y23), N78 (= N79), A80 (≠ G81), A81 (= A82), H84 (= H85), H105 (= H106), I106 (= I107), S107 (= S108), R116 (= R117)

1gu1A Crystal structure of type ii dehydroquinase from streptomyces coelicolor complexed with 2,3-anhydro-quinic acid (see paper)
54% identity, 89% coverage: 4:143/158 of query aligns to 8:142/149 of 1gu1A

query
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1gu1A

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active site: P14 (= P10), N15 (= N11), R22 (= R18), Y27 (= Y23), N78 (= N79), A81 (= A82), E103 (= E104), H105 (= H106), R112 (= R113)
binding 2,3 -anhydro-quinic acid: Y27 (= Y23), N78 (= N79), A80 (≠ G81), A81 (= A82), H84 (= H85), H105 (= H106), I106 (= I107), S107 (= S108), R116 (= R117)
binding glycerol: N15 (= N11), L16 (= L12), L19 (= L15), Y27 (= Y23)

1v1jA Crystal structure of type ii dehydroquintae dehydratase from streptomyces coelicolor in complex with 3-fluoro (see paper)
54% identity, 89% coverage: 4:143/158 of query aligns to 9:143/150 of 1v1jA

query
sites
1v1jA

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active site: P15 (= P10), N16 (= N11), R23 (= R18), Y28 (= Y23), N79 (= N79), A82 (= A82), E104 (= E104), H106 (= H106), R113 (= R113)
binding 2-anhydro-3-fluoro-quinic acid: Y28 (= Y23), N79 (= N79), A81 (≠ G81), A82 (= A82), H85 (= H85), H106 (= H106), I107 (= I107), S108 (= S108), R117 (= R117)

1gtzA Structure of streptomyces coelicolor type ii dehydroquinase r23a mutant in complex with dehydroshikimate (see paper)
53% identity, 89% coverage: 4:143/158 of query aligns to 8:142/149 of 1gtzA

query
sites
1gtzA

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I

L

K

N

G

T

V

C

E

D

P

G

L

L

P

P

V

V

I

V

E
|
E

C

V

H
|
H

I
|
I

S
|
S

N

N

V

I

H

H

A

Q

R
|
R

E

E

A

P

F

F

R
|
R

H

H

S

S

W

Y

V

V

S

S

P

Q

A

R

A

A

A

D

G

G

I

V

V

V

V

A

G

G

F

C

G

G

V

V

D

Q

G

G

Y

Y

L

V

I

F

A

G

M

V

D

E

active site: P14 (= P10), N15 (= N11), A22 (≠ R18), Y27 (= Y23), N78 (= N79), A81 (= A82), E103 (= E104), H105 (= H106), R112 (= R113)
binding 3-dehydroshikimate: Y27 (= Y23), A80 (≠ G81), A81 (= A82), H84 (= H85), H105 (= H106), I106 (= I107), S107 (= S108), R116 (= R117)

6hsaA The crystal structure of type ii dehydroquinase from butyrivibrio crossotus dsm 2876
49% identity, 91% coverage: 3:145/158 of query aligns to 5:143/145 of 6hsaA

query
sites
6hsaA

K

K

I

I

L

L

I

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

N

L

F

L

L

G

G

T

I

R
|
R

E

E

P

K

A

N

Q

I

Y
|
Y

G

G

-

N

-

E

-

N

Y

Y

T

E

T

Y

L

L

A

V

D

N

-

M

V

I

E

N

A

E

F

Y

C

C

K

K

A

S

H

K

G

N

T

I

Q

-

I

-

G

-

Y

-

E

E

V

V

E

E

C

C

L

Y

Q

Q

S

S

N

N

W

H

E

E

G

G

A

A

L

I

D

D

K

K

I

I

H

Q

E

E

Y

-

G

-

Q

-

L

A

Y

Y

K

F

E

N

G

G

K

T

A

D

L

-

G

G

V

I

V

V

I

I

N
|
N

P

P

G

G

A
|
A

L

Y

T

T

H

H

T

Y

S

S

V

Y

A

A

L

I

H

R

D

D

A

A

I

L

K

A

G

S

V

V

E

S

P

H

L

I

P

K

V

K

I

I

E
|
E

C

V

H
|
H

I

I

S

S

N

N

V

V

H
x
N

A

E

R
|
R

E

E

A

E

F

F

R

R

H

H

H

I

S

S

W

V

V

T

S

E

P

P

A

V

A

C

A

N

G

G

I
x
Q

V

I

V

V

G

G

F

Q

G

G

V

L

D

K

G

G

Y

Y

L

I

I

M

A

A

M

I

D

D

G

M

L

L

active site: P12 (= P10), N13 (= N11), R20 (= R18), Y25 (= Y23), N77 (= N79), A80 (= A82), E102 (= E104), H104 (= H106), R111 (= R113)
binding serine: N109 (≠ H111), Q127 (≠ I129)

6hs9A The crystal structure of type ii dehydroquinase from butyrivibrio crossotus dsm 2876
49% identity, 91% coverage: 3:145/158 of query aligns to 5:143/145 of 6hs9A

query
sites
6hs9A

K

K

I

I

L

L

I

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

N

L

F

L

L

G

G

T

I

R
|
R

E

E

P

K

A

N

Q

I

Y
|
Y

G

G

-

N

-

E

-

N

Y

Y

T

E

T

Y

L

L

A

V

D

N

-

M

V

I

E

N

A

E

F

Y

C

C

K

K

A

S

H

K

G

N

T

I

Q

-

I

-

G

-

Y

-

E

E

V

V

E

E

C

C

L

Y

Q

Q

S

S

N

N

W

H

E

E

G

G

A

A

L

I

D

D

K

K

I

I

H

Q

E

E

Y

-

G

-

Q

-

L

A

Y

Y

K

F

E

N

G

G

K

T

A

D

L

-

G

G

V

I

V

V

I

I

N
|
N

P

P

G
|
G

A
|
A

L

Y

T

T

H
|
H

T

Y

S

S

V

Y

A

A

L

I

H

R

D

D

A

A

I

L

K

A

G

S

V

V

E

S

P

H

L

I

P

K

V

K

I

I

E
|
E

C

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

N

A

E

R
|
R

E

E

A

E

F

F

R
|
R

H

H

H

I

S

S

W

V

V

T

S

E

P

P

A

V

A

C

A

N

G

G

I

Q

V

I

V

V

G

G

F

Q

G

G

V

L

D

K

G

G

Y

Y

L

I

I

M

A

A

M

I

D

D

G

M

L

L

active site: P12 (= P10), N13 (= N11), R20 (= R18), Y25 (= Y23), N77 (= N79), A80 (= A82), E102 (= E104), H104 (= H106), R111 (= R113)
binding (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid: R20 (= R18), Y25 (= Y23), G79 (= G81), A80 (= A82), H83 (= H85), I105 (= I107), S106 (= S108), R115 (= R117)

4cl0A Structure of the mycobacterium tuberculosis type ii dehydroquinase inhibited by a 3-dehydroquinic acid derivative
48% identity, 87% coverage: 6:142/158 of query aligns to 5:135/140 of 4cl0A

query
sites
4cl0A

I

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

A

A

Q

V

Y
|
Y

G

G

Y

G

T

T

L

H

A

D

D

E

V

L

E

V

A

A

F

L

C

I

K

E

A

R

H

E

G

A

T

A

Q

E

I

L

G

G

Y

L

E

K

V

A

E

V

C

V

L

R

Q

Q

S

S

N

D

W

S

E

E

G

A

A

Q

L

L

D

D

K

W

I

I

H

H

E

Q

Y

A

G

A

Q

D

L

-

Y

-

K

-

E

-

G

-

K

A

A

A

L

E

G

P

V

V

V

I

I

L

N
|
N

P

A

G
|
G

A
x
G

L

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

H

R

D

D

A

A

I

C

K

A

G

E

V

L

E

S

P

A

L

-

P

P

V

L

I

I

E
|
E

C

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

A

A

R
|
R

E

E

A

E

F

F

R
|
R

H

R

H

H

S

S

W

Y

V

L

S

S

P

P

A

I

A

A

A

T

G

G

I

V

V

I

V

V

G

G

F

L

G

G

V

I

D

Q

G

G

Y

Y

L

L

I

L

A

A

M

L

active site: P9 (= P10), N10 (= N11), R17 (= R18), Y22 (= Y23), N73 (= N79), G76 (≠ A82), E97 (= E104), H99 (= H106), R106 (= R113)
binding (2r)-2-methyl-3-dehydroquinic acid: R17 (= R18), Y22 (= Y23), N73 (= N79), G75 (= G81), G76 (≠ A82), H79 (= H85), H99 (= H106), I100 (= I107), S101 (= S108), R110 (= R117)

3n76A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with compound 5 (see paper)
48% identity, 87% coverage: 6:142/158 of query aligns to 6:136/143 of 3n76A

query
sites
3n76A

I

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

A

A

Q

V

Y
|
Y

G

G

Y

G

T

T

L

H

A

D

D

E

V

L

E

V

A

A

F

L

C

I

K

E

A

R

H

E

G

A

T

A

Q

E

I

L

G

G

Y

L

E

K

V

A

E

V

C

V

L

R

Q

Q

S

S

N

D

W

S

E

E

G

A

A

Q

L

L

D

D

K

W

I

I

H

H

E

Q

Y

A

G

A

Q

D

L

-

Y

-

K

-

E

-

G

-

K

A

A

A

L

E

G

P

V

V

V

I

I

L

N
|
N

P

A

G
|
G

A
x
G

L

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

H

R

D

D

A

A

I

C

K

A

G

E

V

L

E

S

P

A

L

-

P

P

V

L

I

I

E
|
E

C

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

A

A

R
|
R

E

E

A

E

F

F

R
|
R

H

R

H

H

S

S

W

Y

V

L

S

S

P

P

A

I

A

A

A

T

G

G

I

V

V

I

V

V

G

G

F

L

G

G

V

I

D

Q

G

G

Y

Y

L

L

I

L

A

A

M

L

active site: P10 (= P10), N11 (= N11), R18 (= R18), Y23 (= Y23), N74 (= N79), G77 (≠ A82), E98 (= E104), H100 (= H106), R107 (= R113)
binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N11 (= N11), R14 (≠ L14), R18 (= R18), Y23 (= Y23), N74 (= N79), G76 (= G81), G77 (≠ A82), H80 (= H85), H100 (= H106), I101 (= I107), S102 (= S108), R111 (= R117)

4b6oA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
48% identity, 87% coverage: 6:142/158 of query aligns to 6:136/142 of 4b6oA

query
sites
4b6oA

I

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

A

A

Q

V

Y
|
Y

G

G

Y

G

T

T

L

H

A

D

D

E

V

L

E

V

A

A

F

L

C

I

K

E

A

R

H

E

G

A

T

A

Q

E

I

L

G

G

Y

L

E

K

V

A

E

V

C

V

L

R

Q

Q

S

S

N

D

W

S

E

E

G

A

A

Q

L

L

D

D

K

W

I

I

H

H

E

Q

Y

A

G

A

Q

D

L

-

Y

-

K

-

E

-

G

-

K

A

A

A

L

E

G

P

V

V

V

I

I

L

N
|
N

P

A

G
|
G

A
x
G

L

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

H

R

D

D

A

A

I

C

K

A

G

E

V

L

E

S

P

A

L

-

P

P

V

L

I

I

E
|
E

C

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

A

A

R
|
R

E

E

A

E

F

F

R
|
R

H

R

H

H

S

S

W

Y

V

L

S

S

P

P

A

I

A

A

A

T

G

G

I

V

V

I

V

V

G

G

F

L

G

G

V

I

D

Q

G

G

Y

Y

L

L

I

L

A

A

M

L

active site: P10 (= P10), N11 (= N11), R18 (= R18), Y23 (= Y23), N74 (= N79), G77 (≠ A82), E98 (= E104), H100 (= H106), R107 (= R113)
binding (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N11 (= N11), N74 (= N79), G76 (= G81), G77 (≠ A82), H80 (= H85), H100 (= H106), I101 (= I107), S102 (= S108), R111 (= R117)

3n59C Type ii dehydroquinase from mycobacterium tuberculosis complexed with 3-dehydroshikimate (see paper)
48% identity, 87% coverage: 6:142/158 of query aligns to 6:136/142 of 3n59C

query
sites
3n59C

I

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

A

A

Q

V

Y
|
Y

G

G

Y

G

T

T

L

H

A

D

D

E

V

L

E

V

A

A

F

L

C

I

K

E

A

R

H

E

G

A

T

A

Q

E

I

L

G

G

Y

L

E

K

V

A

E

V

C

V

L

R

Q

Q

S

S

N

D

W

S

E

E

G

A

A

Q

L

L

D

D

K

W

I

I

H

H

E

Q

Y

A

G

A

Q

D

L

-

Y

-

K

-

E

-

G

-

K

A

A

A

L

E

G

P

V

V

V

I

I

L

N
|
N

P

A

G
|
G

A
x
G

L

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

H

R

D

D

A

A

I

C

K

A

G

E

V

L

E

S

P

A

L

-

P

P

V

L

I

I

E
|
E

C

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

A

A

R
|
R

E

E

A

E

F

F

R
|
R

H

R

H

H

S

S

W

Y

V

L

S

S

P

P

A

I

A

A

A

T

G

G

I

V

V

I

V

V

G

G

F

L

G

G

V

I

D

Q

G

G

Y

Y

L

L

I

L

A

A

M

L

active site: P10 (= P10), N11 (= N11), R18 (= R18), N74 (= N79), G77 (≠ A82), E98 (= E104), H100 (= H106), R107 (= R113)
binding (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid: R18 (= R18), Y23 (= Y23), G76 (= G81), G77 (≠ A82), H80 (= H85), H100 (= H106), I101 (= I107), S102 (= S108), R111 (= R117)

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)
48% identity, 87% coverage: 6:142/158 of query aligns to 5:135/141 of 4kiwA

query
sites
4kiwA

I

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

A

A

Q

V

Y
|
Y

G

G

Y

G

T

T

L

H

A

D

D

E

V

L

E

V

A

A

F

L

C

I

K

E

A

R

H

E

G

A

T

A

Q

E

I

L

G

G

Y

L

E

K

V

A

E

V

C

V

L

R

Q

Q

S

S

N

D

W

S

E

E

G

A

A

Q

L

L

D

D

K

W

I

I

H

H

E

Q

Y

A

G

A

Q

D

L

-

Y

-

K

-

E

-

G

-

K

A

A

A

L

E

G

P

V

V

V

I

I

L

N
|
N

P

A

G
|
G

A
x
G

L

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

H

R

D

D

A

A

I

C

K

A

G

E

V

L

E

S

P

A

L

-

P

P

V

L

I

I

E
|
E

C

V

H
|
H

I
|
I

S
|
S

N

N

V
|
V

H

H

A

A

R
|
R

E

E

A

E

F

F

R
|
R

H

R

H

H

S

S

W

Y

V

L

S

S

P

P

A

I

A

A

A

T

G

G

I

V

V

I

V

V

G

G

F

L

G

G

V

I

D

Q

G

G

Y

Y

L

L

I

L

A

A

M

L

active site: P9 (= P10), N10 (= N11), R17 (= R18), Y22 (= Y23), N73 (= N79), G76 (≠ A82), E97 (= E104), H99 (= H106), R106 (= R113)
binding 5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid: N10 (= N11), L11 (= L12), R13 (≠ L14), L14 (= L15), Y22 (= Y23), N73 (= N79), G75 (= G81), G76 (≠ A82), H79 (= H85), H99 (= H106), I100 (= I107), S101 (= S108), V103 (= V110), R110 (= R117)

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)
48% identity, 87% coverage: 6:142/158 of query aligns to 5:135/141 of 4kiuA

query
sites
4kiuA

I

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

A

A

Q

V

Y
|
Y

G

G

Y

G

T

T

L

H

A

D

D

E

V

L

E

V

A

A

F

L

C

I

K

E

A

R

H

E

G

A

T

A

Q

E

I

L

G

G

Y

L

E

K

V

A

E

V

C

V

L

R

Q

Q

S

S

N

D

W

S

E

E

G

A

A

Q

L

L

D

D

K

W

I

I

H

H

E

Q

Y

A

G

A

Q

D

L

-

Y

-

K

-

E

-

G

-

K

A

A

A

L

E

G

P

V

V

V

I

I

L

N
|
N

P

A

G
|
G

A
x
G

L

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

H

R

D

D

A

A

I

C

K

A

G

E

V

L

E

S

P

A

L

-

P

P

V

L

I

I

E
|
E

C

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

A

A

R
|
R

E

E

A

E

F

F

R
|
R

H

R

H

H

S

S

W

Y

V

L

S

S

P

P

A

I

A

A

A

T

G

G

I

V

V

I

V

V

G

G

F

L

G

G

V

I

D

Q

G

G

Y

Y

L

L

I

L

A

A

M

L

active site: P9 (= P10), N10 (= N11), R17 (= R18), Y22 (= Y23), N73 (= N79), G76 (≠ A82), E97 (= E104), H99 (= H106), R106 (= R113)
binding 5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid: N10 (= N11), R13 (≠ L14), L14 (= L15), E18 (= E19), Y22 (= Y23), G75 (= G81), H79 (= H85), H99 (= H106), I100 (= I107), S101 (= S108), R110 (= R117)

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)
48% identity, 87% coverage: 6:142/158 of query aligns to 5:135/141 of 4ciwA

query
sites
4ciwA

I

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

A

A

Q

V

Y
|
Y

G

G

Y

G

T

T

L

H

A

D

D

E

V

L

E

V

A

A

F

L

C

I

K

E

A

R

H

E

G

A

T

A

Q

E

I

L

G

G

Y

L

E

K

V

A

E

V

C

V

L

R

Q

Q

S

S

N

D

W

S

E

E

G

A

A

Q

L

L

D

D

K

W

I

I

H

H

E

Q

Y

A

G

A

Q

D

L

-

Y

-

K

-

E

-

G

-

K

A

A

A

L

E

G

P

V

V

V

I

I

L

N
|
N

P

A

G
|
G

A
x
G

L

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

H

R

D

D

A

A

I

C

K

A

G

E

V

L

E

S

P

A

L

-

P

P

V

L

I

I

E
|
E

C

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

A

A

R
|
R

E

E

A

E

F

F

R
|
R

H

R

H

H

S

S

W

Y

V

L

S

S

P

P

A

I

A

A

A

T

G

G

I

V

V

I

V

V

G

G

F

L

G

G

V

I

D

Q

G

G

Y

Y

L

L

I

L

A

A

M

L

active site: P9 (= P10), N10 (= N11), R17 (= R18), Y22 (= Y23), N73 (= N79), G76 (≠ A82), E97 (= E104), H99 (= H106), R106 (= R113)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid: Y22 (= Y23), N73 (= N79), G75 (= G81), G76 (≠ A82), H79 (= H85), H99 (= H106), I100 (= I107), S101 (= S108), R110 (= R117)

3n87A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 3 (see paper)
48% identity, 87% coverage: 6:142/158 of query aligns to 5:135/141 of 3n87A

query
sites
3n87A

I

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

A

A

Q

V

Y
|
Y

G

G

Y

G

T

T

L

H

A

D

D

E

V

L

E

V

A

A

F

L

C

I

K

E

A

R

H

E

G

A

T

A

Q

E

I

L

G

G

Y

L

E

K

V

A

E

V

C

V

L

R

Q

Q

S

S

N

D

W

S

E

E

G

A

A

Q

L

L

D

D

K

W

I

I

H

H

E

Q

Y

A

G

A

Q

D

L

-

Y

-

K

-

E

-

G

-

K

A

A

A

L

E

G

P

V

V

V

I

I

L

N
|
N

P

A

G
|
G

A
x
G

L

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

H

R

D

D

A

A

I

C

K

A

G

E

V

L

E

S

P

A

L

-

P

P

V

L

I

I

E
|
E

C

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

A

A

R
|
R

E

E

A

E

F

F

R
|
R

H

R

H

H

S

S

W

Y

V

L

S

S

P

P

A

I

A

A

A

T

G

G

I

V

V

I

V

V

G

G

F

L

G

G

V

I

D

Q

G

G

Y

Y

L

L

I

L

A

A

M

L

active site: P9 (= P10), N10 (= N11), R17 (= R18), Y22 (= Y23), N73 (= N79), G76 (≠ A82), E97 (= E104), H99 (= H106), R106 (= R113)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N11), Y22 (= Y23), N73 (= N79), G75 (= G81), G76 (≠ A82), H79 (= H85), H99 (= H106), I100 (= I107), S101 (= S108), R110 (= R117)

Query Sequence

>WP_068167000.1 NCBI__GCF_001592305.1:WP_068167000.1
MKKILILNGPNLNLLGTREPAQYGYTTLADVEAFCKAHGTQIGYEVECLQSNWEGALLDK
IHEYGQLYKEGKALGVVINPGALTHTSVALHDAIKGVEPLPVIECHISNVHAREAFRHHS
WVSPAAAGIVVGFGVDGYLIAMDGLVRKFVNSAATRRP

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