SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_012973695.1 NCBI__GCF_000010725.1:WP_012973695.1 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)
60% identity, 94% coverage: 4:143/149 of query aligns to 7:147/157 of P15474

query
sites
P15474

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R24 (= R21) 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)
60% identity, 94% coverage: 4:143/149 of query aligns to 5:145/149 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 (= N14), L16 (= L15), L18 (≠ M17), L19 (= L18), R22 (= R21), Y27 (= Y26), N78 (= N77), A80 (≠ G79), A81 (= A80), H84 (= H83), H105 (= H103), I106 (≠ L104), S107 (= S105), R116 (= R114)

2bt4A Type ii dehydroquinase inhibitor complex (see paper)
60% identity, 94% coverage: 4:143/149 of query aligns to 5:145/149 of 2bt4A

query
sites
2bt4A

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binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N15 (= N14), L18 (≠ M17), R22 (= R21), Y27 (= Y26), N78 (= N77), A80 (≠ G79), A81 (= A80), H84 (= H83), H105 (= H103), I106 (≠ L104), S107 (= S105), R116 (= R114)

1gu1A Crystal structure of type ii dehydroquinase from streptomyces coelicolor complexed with 2,3-anhydro-quinic acid (see paper)
60% identity, 94% coverage: 4:143/149 of query aligns to 5:145/149 of 1gu1A

query
sites
1gu1A

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active site: P14 (= P13), N15 (= N14), R22 (= R21), Y27 (= Y26), N78 (= N77), A81 (= A80), E103 (= E101), H105 (= H103), R112 (= R110)
binding 2,3 -anhydro-quinic acid: Y27 (= Y26), N78 (= N77), A80 (≠ G79), A81 (= A80), H84 (= H83), H105 (= H103), I106 (≠ L104), S107 (= S105), R116 (= R114)
binding glycerol: N15 (= N14), L16 (= L15), L19 (= L18), Y27 (= Y26)

1v1jA Crystal structure of type ii dehydroquintae dehydratase from streptomyces coelicolor in complex with 3-fluoro (see paper)
60% identity, 94% coverage: 4:143/149 of query aligns to 6:146/150 of 1v1jA

query
sites
1v1jA

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active site: P15 (= P13), N16 (= N14), R23 (= R21), Y28 (= Y26), N79 (= N77), A82 (= A80), E104 (= E101), H106 (= H103), R113 (= R110)
binding 2-anhydro-3-fluoro-quinic acid: Y28 (= Y26), N79 (= N77), A81 (≠ G79), A82 (= A80), H85 (= H83), H106 (= H103), I107 (≠ L104), S108 (= S105), R117 (= R114)

1gtzA Structure of streptomyces coelicolor type ii dehydroquinase r23a mutant in complex with dehydroshikimate (see paper)
59% identity, 94% coverage: 4:143/149 of query aligns to 5:145/149 of 1gtzA

query
sites
1gtzA

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active site: P14 (= P13), N15 (= N14), A22 (≠ R21), Y27 (= Y26), N78 (= N77), A81 (= A80), E103 (= E101), H105 (= H103), R112 (= R110)
binding 3-dehydroshikimate: Y27 (= Y26), A80 (≠ G79), A81 (= A80), H84 (= H83), H105 (= H103), I106 (≠ L104), S107 (= S105), R116 (= R114)

8idrC Crystal structure of apo-form of dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
54% identity, 94% coverage: 6:145/149 of query aligns to 3:142/147 of 8idrC

query
sites
8idrC

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binding citrate anion: N74 (= N77), G76 (= G79), H100 (= H103), I101 (≠ L104), S102 (= S105)

8iduA Crystal structure of substrate bound-form dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
54% identity, 94% coverage: 6:145/149 of query aligns to 3:142/145 of 8iduA

query
sites
8iduA

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K

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L

V

I

K

L

A

S

S

E

E

L

L

P

P

V

T

I

V

E

E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

P

F

H

K

A

R

R

E

E

P

E

V

F

R
|
R

H

H

S

S

Y

Y

I

I

S

S

P

L

V

A

A

A

R

V

G

S

M

V

I

I

C

A

G

G

F

A

G

G

P

I

H

Q

G

G

Y

Y

L

R

L

F

A

A

L

V

D

D

A

I

I

L

A

A

N

N

I

L

binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: Y23 (= Y26), N74 (= N77), G76 (= G79), G77 (≠ A80), H80 (= H83), H100 (= H103), I101 (≠ L104), S102 (= S105), R111 (= R114)

5ydbA Crystal structure of the complex of type ii dehydroquinate dehydratase from acinetobacter baumannii with dehydroquinic acid at 1.76 angstrom resolution
52% identity, 91% coverage: 5:140/149 of query aligns to 1:137/145 of 5ydbA

query
sites
5ydbA

A

S

S

T

I

I

L

L

V

V

L

I

N

H

G

G

P
|
P

N
|
N

L

L

N

N

M

L

L

L

G

G

V

K

R
|
R

E

E

P

P

Q

E

I

V

Y
|
Y

G

G

S

H

M

L

T

T

L

L

D

D

D

N

L

I

E

N

A

R

A

Q

C

L

H

I

E

A

R

Q

A

A

D

E

T

Q

L

A

G

S

L

I

T

T

V

L

D

D

F

T

R

F

Q

Q

S

S

N

N

H

W

E

E

G

G

E

A

L

I

V

V

S

D

W

R

I

I

Q

H

Q

Q

A

A

R

Q

T

T

E

E

N

G

-

V

D

K

G

L

I

I

V

I

I

I

N
|
N

A

P

G
x
A

A
|
A

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

M

R

D

D

S

A

L

L

I

L

L

G

S

V

E

A

L

I

P

P

V

F

I

I

E
|
E

V

V

H
|
H

L
|
L

S
|
S

N

N

I

V

F

H

K

A

R
|
R

E

E

P

A

V

F

R
|
R

H

H

S

S

Y

Y

I

L

S

S

P

D

V

K

A

A

R

I

G

G

M

V

I

I

C

C

G

G

F

L

G

G

P

A

H

K

G

G

Y

Y

L

S

L

F

A

A

L

L

D

D

active site: P9 (= P13), N10 (= N14), R17 (= R21), Y22 (= Y26), N74 (= N77), A77 (= A80), E98 (= E101), H100 (= H103), R107 (= R110)
binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: N74 (= N77), A76 (≠ G79), A77 (= A80), H80 (= H83), H100 (= H103), L101 (= L104), S102 (= S105), R111 (= R114)

5b6pB Structure of the dodecameric type-ii dehydrogenate dehydratase from acinetobacter baumannii at 2.00 a resolution (see paper)
52% identity, 91% coverage: 5:140/149 of query aligns to 1:137/145 of 5b6pB

query
sites
5b6pB

A

S

S

T

I

I

L

L

V

V

L

I

N

H

G

G

P
|
P

N
|
N

L

L

N

N

M

L

L

L

G

G

V

K

R
|
R

E

E

P

P

Q

E

I

V

Y
|
Y

G

G

S

H

M

L

T

T

L

L

D

D

D

N

L

I

E

N

A

R

A

Q

C

L

H

I

E

A

R

Q

A

A

D

E

T

Q

L

A

G

S

L

I

T

T

V

L

D

D

F

T

R

F

Q

Q

S

S

N

N

H

W

E

E

G

G

E

A

L

I

V

V

S

D

W

R

I

I

Q

H

Q

Q

A

A

R

Q

T

T

E

E

N

G

-

V

D

K

G

L

I

I

V

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

I

L

M

R

D

D

S

A

L

L

I

L

L

G

S

V

E

A

L

I

P

P

V

F

I

I

E
|
E

V

V

H
|
H

L
|
L

S
|
S

N

N

I

V

F

H

K

A

R
|
R

E

E

P

A

V

F

R

R

H

H

S

S

Y

Y

I

L

S

S

P

D

V

K

A

A

R

I

G

G

M

V

I

I

C

C

G

G

F

L

G

G

P

A

H

K

G

G

Y

Y

L

S

L

F

A

A

L

L

D

D

active site: P9 (= P13), N10 (= N14), R17 (= R21), Y22 (= Y26), N74 (= N77), A77 (= A80), E98 (= E101), H100 (= H103), R107 (= R110)
binding sulfate ion: N74 (= N77), H100 (= H103), L101 (= L104), S102 (= S105)

4cl0A Structure of the mycobacterium tuberculosis type ii dehydroquinase inhibited by a 3-dehydroquinic acid derivative
49% identity, 91% coverage: 9:144/149 of query aligns to 5:140/140 of 4cl0A

query
sites
4cl0A

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

M

R

L

L

G

G

V

R

R
|
R

E

E

P

P

Q

A

I

V

Y
|
Y

G

G

S

G

M

T

T

T

L

H

D

D

D

E

L

L

E

V

A

A

A

L

C

I

H

E

E

R

R

E

A

A

D

A

T

E

L

L

G

G

L

L

T

K

V

A

D

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

E

Q

L

L

V

L

S

D

W

W

I

I

Q

H

Q

Q

A

A

R

A

T

D

E

A

N

A

D

E

G

P

I

V

V

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

I

L

M

R

D

D

S

A

L

C

I

A

L

E

S

L

E

S

L

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

F

H

K

A

R
|
R

E

E

P

E

V

F

R
|
R

H

R

H

H

S

S

Y

Y

I

L

S

S

P

P

V

I

A

A

R

T

G

G

M

V

I

I

C

V

G

G

F

L

G

G

P

I

H

Q

G

G

Y

Y

L

L

A

A

L

L

D

R

A

Y

I

L

A

A

N

E

active site: P9 (= P13), N10 (= N14), R17 (= R21), Y22 (= Y26), N73 (= N77), G76 (≠ A80), E97 (= E101), H99 (= H103), R106 (= R110)
binding (2r)-2-methyl-3-dehydroquinic acid: R17 (= R21), Y22 (= Y26), N73 (= N77), G75 (= G79), G76 (≠ A80), H79 (= H83), H99 (= H103), I100 (≠ L104), S101 (= S105), R110 (= R114)

3n76A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with compound 5 (see paper)
49% identity, 91% coverage: 9:144/149 of query aligns to 6:141/143 of 3n76A

query
sites
3n76A

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

M
x
R

L

L

G

G

V

R

R
|
R

E

E

P

P

Q

A

I

V

Y
|
Y

G

G

S

G

M

T

T

T

L

H

D

D

D

E

L

L

E

V

A

A

A

L

C

I

H

E

E

R

R

E

A

A

D

A

T

E

L

L

G

G

L

L

T

K

V

A

D

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

E

Q

L

L

V

L

S

D

W

W

I

I

Q

H

Q

Q

A

A

R

A

T

D

E

A

N

A

D

E

G

P

I

V

V

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

I

L

M

R

D

D

S

A

L

C

I

A

L

E

S

L

E

S

L

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

F

H

K

A

R
|
R

E

E

P

E

V

F

R
|
R

H

R

H

H

S

S

Y

Y

I

L

S

S

P

P

V

I

A

A

R

T

G

G

M

V

I

I

C

V

G

G

F

L

G

G

P

I

H

Q

G

G

Y

Y

L

L

A

A

L

L

D

R

A

Y

I

L

A

A

N

E

active site: P10 (= P13), N11 (= N14), R18 (= R21), Y23 (= Y26), N74 (= N77), G77 (≠ A80), E98 (= E101), H100 (= H103), R107 (= R110)
binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N11 (= N14), R14 (≠ M17), R18 (= R21), Y23 (= Y26), N74 (= N77), G76 (= G79), G77 (≠ A80), H80 (= H83), H100 (= H103), I101 (≠ L104), S102 (= S105), R111 (= R114)

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, 91% coverage: 9:144/149 of query aligns to 5:140/141 of 4kiwA

query
sites
4kiwA

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L
|
L

N

G

M
x
R

L
|
L

G

G

V

R

R
|
R

E

E

P

P

Q

A

I

V

Y
|
Y

G

G

S

G

M

T

T

T

L

H

D

D

D

E

L

L

E

V

A

A

A

L

C

I

H

E

E

R

R

E

A

A

D

A

T

E

L

L

G

G

L

L

T

K

V

A

D

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

E

Q

L

L

V

L

S

D

W

W

I

I

Q

H

Q

Q

A

A

R

A

T

D

E

A

N

A

D

E

G

P

I

V

V

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

I

L

M

R

D

D

S

A

L

C

I

A

L

E

S

L

E

S

L

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I
x
V

F

H

K

A

R
|
R

E

E

P

E

V

F

R
|
R

H

R

H

H

S

S

Y

Y

I

L

S

S

P

P

V

I

A

A

R

T

G

G

M

V

I

I

C

V

G

G

F

L

G

G

P

I

H

Q

G

G

Y

Y

L

L

A

A

L

L

D

R

A

Y

I

L

A

A

N

E

active site: P9 (= P13), N10 (= N14), R17 (= R21), Y22 (= Y26), N73 (= N77), G76 (≠ A80), E97 (= E101), H99 (= H103), R106 (= R110)
binding 5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid: N10 (= N14), L11 (= L15), R13 (≠ M17), L14 (= L18), Y22 (= Y26), N73 (= N77), G75 (= G79), G76 (≠ A80), H79 (= H83), H99 (= H103), I100 (≠ L104), S101 (= S105), V103 (≠ I107), R110 (= R114)

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, 91% coverage: 9:144/149 of query aligns to 5:140/141 of 4kiuA

query
sites
4kiuA

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

M
x
R

L
|
L

G

G

V

R

R
|
R

E
|
E

P

P

Q

A

I

V

Y
|
Y

G

G

S

G

M

T

T

T

L

H

D

D

D

E

L

L

E

V

A

A

A

L

C

I

H

E

E

R

R

E

A

A

D

A

T

E

L

L

G

G

L

L

T

K

V

A

D

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

E

Q

L

L

V

L

S

D

W

W

I

I

Q

H

Q

Q

A

A

R

A

T

D

E

A

N

A

D

E

G

P

I

V

V

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

I

L

M

R

D

D

S

A

L

C

I

A

L

E

S

L

E

S

L

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

F

H

K

A

R
|
R

E

E

P

E

V

F

R
|
R

H

R

H

H

S

S

Y

Y

I

L

S

S

P

P

V

I

A

A

R

T

G

G

M

V

I

I

C

V

G

G

F

L

G

G

P

I

H

Q

G

G

Y

Y

L

L

A

A

L

L

D

R

A

Y

I

L

A

A

N

E

active site: P9 (= P13), N10 (= N14), R17 (= R21), Y22 (= Y26), N73 (= N77), G76 (≠ A80), E97 (= E101), H99 (= H103), R106 (= R110)
binding 5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid: N10 (= N14), R13 (≠ M17), L14 (= L18), E18 (= E22), Y22 (= Y26), G75 (= G79), H79 (= H83), H99 (= H103), I100 (≠ L104), S101 (= S105), R110 (= R114)

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, 91% coverage: 9:144/149 of query aligns to 5:140/141 of 4ciwA

query
sites
4ciwA

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

M

R

L

L

G

G

V

R

R
|
R

E

E

P

P

Q

A

I

V

Y
|
Y

G

G

S

G

M

T

T

T

L

H

D

D

D

E

L

L

E

V

A

A

A

L

C

I

H

E

E

R

R

E

A

A

D

A

T

E

L

L

G

G

L

L

T

K

V

A

D

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

E

Q

L

L

V

L

S

D

W

W

I

I

Q

H

Q

Q

A

A

R

A

T

D

E

A

N

A

D

E

G

P

I

V

V

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

I

L

M

R

D

D

S

A

L

C

I

A

L

E

S

L

E

S

L

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

F

H

K

A

R
|
R

E

E

P

E

V

F

R
|
R

H

R

H

H

S

S

Y

Y

I

L

S

S

P

P

V

I

A

A

R

T

G

G

M

V

I

I

C

V

G

G

F

L

G

G

P

I

H

Q

G

G

Y

Y

L

L

A

A

L

L

D

R

A

Y

I

L

A

A

N

E

active site: P9 (= P13), N10 (= N14), R17 (= R21), Y22 (= Y26), N73 (= N77), G76 (≠ A80), E97 (= E101), H99 (= H103), R106 (= R110)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid: Y22 (= Y26), N73 (= N77), G75 (= G79), G76 (≠ A80), H79 (= H83), H99 (= H103), I100 (≠ L104), S101 (= S105), R110 (= R114)

4b6oA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
49% identity, 91% coverage: 9:144/149 of query aligns to 6:141/142 of 4b6oA

query
sites
4b6oA

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

M

R

L

L

G

G

V

R

R
|
R

E

E

P

P

Q

A

I

V

Y
|
Y

G

G

S

G

M

T

T

T

L

H

D

D

D

E

L

L

E

V

A

A

A

L

C

I

H

E

E

R

R

E

A

A

D

A

T

E

L

L

G

G

L

L

T

K

V

A

D

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

E

Q

L

L

V

L

S

D

W

W

I

I

Q

H

Q

Q

A

A

R

A

T

D

E

A

N

A

D

E

G

P

I

V

V

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

I

L

M

R

D

D

S

A

L

C

I

A

L

E

S

L

E

S

L

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

F

H

K

A

R
|
R

E

E

P

E

V

F

R
|
R

H

R

H

H

S

S

Y

Y

I

L

S

S

P

P

V

I

A

A

R

T

G

G

M

V

I

I

C

V

G

G

F

L

G

G

P

I

H

Q

G

G

Y

Y

L

L

A

A

L

L

D

R

A

Y

I

L

A

A

N

E

active site: P10 (= P13), N11 (= N14), R18 (= R21), Y23 (= Y26), N74 (= N77), G77 (≠ A80), E98 (= E101), H100 (= H103), R107 (= R110)
binding (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N11 (= N14), N74 (= N77), G76 (= G79), G77 (≠ A80), H80 (= H83), H100 (= H103), I101 (≠ L104), S102 (= S105), R111 (= R114)

3n87A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 3 (see paper)
49% identity, 91% coverage: 9:144/149 of query aligns to 5:140/141 of 3n87A

query
sites
3n87A

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

M

R

L

L

G

G

V

R

R
|
R

E

E

P

P

Q

A

I

V

Y
|
Y

G

G

S

G

M

T

T

T

L

H

D

D

D

E

L

L

E

V

A

A

A

L

C

I

H

E

E

R

R

E

A

A

D

A

T

E

L

L

G

G

L

L

T

K

V

A

D

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

E

Q

L

L

V

L

S

D

W

W

I

I

Q

H

Q

Q

A

A

R

A

T

D

E

A

N

A

D

E

G

P

I

V

V

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

I

L

M

R

D

D

S

A

L

C

I

A

L

E

S

L

E

S

L

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

F

H

K

A

R
|
R

E

E

P

E

V

F

R
|
R

H

R

H

H

S

S

Y

Y

I

L

S

S

P

P

V

I

A

A

R

T

G

G

M

V

I

I

C

V

G

G

F

L

G

G

P

I

H

Q

G

G

Y

Y

L

L

A

A

L

L

D

R

A

Y

I

L

A

A

N

E

active site: P9 (= P13), N10 (= N14), R17 (= R21), Y22 (= Y26), N73 (= N77), G76 (≠ A80), E97 (= E101), H99 (= H103), R106 (= R110)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N14), Y22 (= Y26), N73 (= N77), G75 (= G79), G76 (≠ A80), H79 (= H83), H99 (= H103), I100 (≠ L104), S101 (= S105), R110 (= R114)

3n86A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 4 (see paper)
49% identity, 91% coverage: 9:144/149 of query aligns to 5:140/141 of 3n86A

query
sites
3n86A

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

M
x
R

L

L

G

G

V

R

R
|
R

E
|
E

P

P

Q

A

I

V

Y
|
Y

G

G

S

G

M

T

T

T

L

H

D

D

D

E

L

L

E

V

A

A

A

L

C

I

H

E

E

R

R

E

A

A

D

A

T

E

L

L

G

G

L

L

T

K

V

A

D

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

E

Q

L

L

V

L

S

D

W

W

I

I

Q

H

Q

Q

A

A

R

A

T

D

E

A

N

A

D

E

G

P

I

V

V

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

I

L

M

R

D
|
D

S

A

L

C

I

A

L
x
E

S

L

E

S

L

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

F

H

K

A

R
|
R

E

E

P

E

V

F

R
|
R

H

R

H

H

S

S

Y

Y

I

L

S

S

P

P

V

I

A

A

R

T

G

G

M

V

I

I

C

V

G

G

F

L

G

G

P

I

H

Q

G

G

Y

Y

L

L

A

A

L

L

D

R

A

Y

I

L

A

A

N

E

active site: P9 (= P13), N10 (= N14), R17 (= R21), Y22 (= Y26), N73 (= N77), G76 (≠ A80), E97 (= E101), H99 (= H103), R106 (= R110)
binding (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N14), R13 (≠ M17), E18 (= E22), Y22 (= Y26), N73 (= N77), G75 (= G79), G76 (≠ A80), H79 (= H83), D86 (= D90), E90 (≠ L94), H99 (= H103), I100 (≠ L104), S101 (= S105), R110 (= R114)

3n59C Type ii dehydroquinase from mycobacterium tuberculosis complexed with 3-dehydroshikimate (see paper)
49% identity, 91% coverage: 9:144/149 of query aligns to 6:141/142 of 3n59C

query
sites
3n59C

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

M

R

L

L

G

G

V

R

R
|
R

E

E

P

P

Q

A

I

V

Y
|
Y

G

G

S

G

M

T

T

T

L

H

D

D

D

E

L

L

E

V

A

A

A

L

C

I

H

E

E

R

R

E

A

A

D

A

T

E

L

L

G

G

L

L

T

K

V

A

D

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

E

Q

L

L

V

L

S

D

W

W

I

I

Q

H

Q

Q

A

A

R

A

T

D

E

A

N

A

D

E

G

P

I

V

V

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

I

L

M

R

D

D

S

A

L

C

I

A

L

E

S

L

E

S

L

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

F

H

K

A

R
|
R

E

E

P

E

V

F

R
|
R

H

R

H

H

S

S

Y

Y

I

L

S

S

P

P

V

I

A

A

R

T

G

G

M

V

I

I

C

V

G

G

F

L

G

G

P

I

H

Q

G

G

Y

Y

L

L

A

A

L

L

D

R

A

Y

I

L

A

A

N

E

active site: P10 (= P13), N11 (= N14), R18 (= R21), N74 (= N77), G77 (≠ A80), E98 (= E101), H100 (= H103), R107 (= R110)
binding (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid: R18 (= R21), Y23 (= Y26), G76 (= G79), G77 (≠ A80), H80 (= H83), H100 (= H103), I101 (≠ L104), S102 (= S105), R111 (= R114)

2xb8A Structure of mycobacterium tuberculosis type ii dehydroquinase in complex with inhibitor compound (2r)-2-(4-methoxybenzyl)-3- dehydroquinic acid (see paper)
49% identity, 91% coverage: 9:144/149 of query aligns to 5:140/141 of 2xb8A

query
sites
2xb8A

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L
|
L

N

G

M

R

L

L

G

G

V

R

R
|
R

E

E

P

P

Q

A

I

V

Y
|
Y

G

G

S

G

M

T

T

T

L

H

D

D

D

E

L

L

E

V

A

A

A

L

C

I

H

E

E

R

R

E

A

A

D

A

T

E

L

L

G

G

L

L

T

K

V

A

D

V

F

V

R

R

Q

Q

S

S

N

D

H

S

E

E

G

A

E

Q

L

L

V

L

S

D

W

W

I

I

Q

H

Q

Q

A

A

R

A

T

D

E

A

N

A

D

E

G

P

I

V

V

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

I

L

M

R

D

D

S

A

L

C

I

A

L

E

S

L

E

S

L

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I
x
V

F

H

K

A

R
|
R

E

E

P

E

V

F

R
|
R

H

R

H

H

S

S

Y

Y

I

L

S

S

P

P

V

I

A

A

R

T

G

G

M

V

I

I

C

V

G

G

F

L

G

G

P

I

H

Q

G

G

Y

Y

L

L

A

A

L

L

D

R

A

Y

I

L

A

A

N

E

active site: P9 (= P13), N10 (= N14), R17 (= R21), Y22 (= Y26), N73 (= N77), G76 (≠ A80), E97 (= E101), H99 (= H103), R106 (= R110)
binding (1r,2r,4s,5r)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid: N10 (= N14), L11 (= L15), Y22 (= Y26), N73 (= N77), G75 (= G79), G76 (≠ A80), H79 (= H83), H99 (= H103), I100 (≠ L104), S101 (= S105), V103 (≠ I107), R110 (= R114)

Query Sequence

>WP_012973695.1 NCBI__GCF_000010725.1:WP_012973695.1
MAIDASILVLNGPNLNMLGVREPQIYGSMTLDDLEAACHERADTLGLTVDFRQSNHEGEL
VSWIQQARTENDGIVINAGAYTHTSVAIMDSLILSELPVIEVHLSNIFKREPVRHHSYIS
PVARGMICGFGPHGYLLALDAIANIIDRD

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