SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_085124120.1 NCBI__GCF_900177295.1:WP_085124120.1 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)
66% identity, 95% coverage: 9:151/151 of query aligns to 10:153/157 of P15474

query
sites
P15474

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I

F

M

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L

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G

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P

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R24 (= R23) 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)
66% identity, 93% coverage: 9:149/151 of query aligns to 8:149/149 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 (= N16), L16 (= L17), L18 (= L19), L19 (= L20), R22 (= R23), Y27 (= Y28), N78 (= N79), A80 (= A81), A81 (= A82), H84 (= H85), H105 (= H105), I106 (= I106), S107 (= S107), R116 (= R116)

2bt4A Type ii dehydroquinase inhibitor complex (see paper)
66% identity, 93% coverage: 9:149/151 of query aligns to 8:149/149 of 2bt4A

query
sites
2bt4A

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binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N15 (= N16), L18 (= L19), R22 (= R23), Y27 (= Y28), N78 (= N79), A80 (= A81), A81 (= A82), H84 (= H85), H105 (= H105), I106 (= I106), S107 (= S107), R116 (= R116)

1gu1A Crystal structure of type ii dehydroquinase from streptomyces coelicolor complexed with 2,3-anhydro-quinic acid (see paper)
66% identity, 93% coverage: 9:149/151 of query aligns to 8:149/149 of 1gu1A

query
sites
1gu1A

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active site: P14 (= P15), N15 (= N16), R22 (= R23), Y27 (= Y28), N78 (= N79), A81 (= A82), E103 (= E103), H105 (= H105), R112 (= R112)
binding 2,3 -anhydro-quinic acid: Y27 (= Y28), N78 (= N79), A80 (= A81), A81 (= A82), H84 (= H85), H105 (= H105), I106 (= I106), S107 (= S107), R116 (= R116)
binding glycerol: N15 (= N16), L16 (= L17), L19 (= L20), Y27 (= Y28)

1v1jA Crystal structure of type ii dehydroquintae dehydratase from streptomyces coelicolor in complex with 3-fluoro (see paper)
66% identity, 93% coverage: 9:149/151 of query aligns to 9:150/150 of 1v1jA

query
sites
1v1jA

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active site: P15 (= P15), N16 (= N16), R23 (= R23), Y28 (= Y28), N79 (= N79), A82 (= A82), E104 (= E103), H106 (= H105), R113 (= R112)
binding 2-anhydro-3-fluoro-quinic acid: Y28 (= Y28), N79 (= N79), A81 (= A81), A82 (= A82), H85 (= H85), H106 (= H105), I107 (= I106), S108 (= S107), R117 (= R116)

1gtzA Structure of streptomyces coelicolor type ii dehydroquinase r23a mutant in complex with dehydroshikimate (see paper)
65% identity, 93% coverage: 9:149/151 of query aligns to 8:149/149 of 1gtzA

query
sites
1gtzA

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active site: P14 (= P15), N15 (= N16), A22 (≠ R23), Y27 (= Y28), N78 (= N79), A81 (= A82), E103 (= E103), H105 (= H105), R112 (= R112)
binding 3-dehydroshikimate: Y27 (= Y28), A80 (= A81), A81 (= A82), H84 (= H85), H105 (= H105), I106 (= I106), S107 (= S107), R116 (= R116)

8idrC Crystal structure of apo-form of dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
56% identity, 94% coverage: 6:147/151 of query aligns to 1:142/147 of 8idrC

query
sites
8idrC

P

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binding citrate anion: N74 (= N79), G76 (≠ A81), H100 (= H105), I101 (= I106), S102 (= S107)

8iduA Crystal structure of substrate bound-form dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
56% identity, 94% coverage: 6:147/151 of query aligns to 1:142/145 of 8iduA

query
sites
8iduA

P

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S

N

N

V

P

H

H

R

A

R

R

E

E

P

E

F

F

R
|
R

H

H

S

S

Y

Y

V

I

S

S

G

L

V

A

A

A

T

V

G

S

V

V

I

I

A

A

G

G

Y

A

G

G

I

I

Q

Q

G

G

Y

Y

E

R

M

F

A

A

I

V

R

D

R

I

L

L

G

A

T

N

L

L

binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: Y23 (= Y28), N74 (= N79), G76 (≠ A81), G77 (≠ A82), H80 (= H85), H100 (= H105), I101 (= I106), S102 (= S107), R111 (= R116)

3n8kM Type ii dehydroquinase from mycobacterium tuberculosis complexed with citrazinic acid (see paper)
47% identity, 95% coverage: 2:145/151 of query aligns to 5:148/151 of 3n8kM

query
sites
3n8kM

T

S

R

H

L

M

T

S

P

E

K

L

L

I

V

V

F

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

K

R

R
|
R

Q

E

P

P

Q

A

I

V

Y
|
Y

G

G

S

G

D

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

Q

R

T

E

G

A

A

E

F

L

G

G

F

L

D

K

I

A

R

V

F

V

H

R

Q

Q

S

S

N

D

A

S

E

E

H

A

E

Q

I

L

D

D

W

W

I

I

H

H

E

Q

A

A

R

A

E

D

T

A

A

A

S

E

G

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

L

R

D

D

A

A

L

C

N

A

T

E

L

L

E

S

V

A

P

P

V

L

F

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

V

L

S

S

G

P

V

I

A

A

T

T

G

G

V

V

I

I

A

V

G

G

Y

L

G

G

I

I

Q

Q

G

G

Y

Y

E

L

M

L

A

A

I

L

R

R

R

Y

L

L

G

A

active site: P18 (= P15), N19 (= N16), N82 (= N79), G85 (≠ A82), E106 (= E103), H108 (= H105), R115 (= R112)
binding 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid: R26 (= R23), Y31 (= Y28), N82 (= N79), G84 (≠ A81), H88 (= H85), H108 (= H105), I109 (= I106), S110 (= S107), R119 (= R116)

4cl0A Structure of the mycobacterium tuberculosis type ii dehydroquinase inhibited by a 3-dehydroquinic acid derivative
49% identity, 91% coverage: 8:145/151 of query aligns to 2:139/140 of 4cl0A

query
sites
4cl0A

L

I

V

V

F

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

K

R

R
|
R

Q

E

P

P

Q

A

I

V

Y
|
Y

G

G

S

G

D

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

Q

R

T

E

G

A

A

E

F

L

G

G

F

L

D

K

I

A

R

V

F

V

H

R

Q

Q

S

S

N

D

A

S

E

E

H

A

E

Q

I

L

D

D

W

W

I

I

H

H

E

Q

A

A

R

A

E

D

T

A

A

A

S

E

G

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

L

R

D

D

A

A

L

C

N

A

T

E

L

L

E

S

V

A

P

P

V

L

F

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

V

L

S

S

G

P

V

I

A

A

T

T

G

G

V

V

I

I

A

V

G

G

Y

L

G

G

I

I

Q

Q

G

G

Y

Y

E

L

M

L

A

A

I

L

R

R

R

Y

L

L

G

A

active site: P9 (= P15), N10 (= N16), R17 (= R23), Y22 (= Y28), N73 (= N79), G76 (≠ A82), E97 (= E103), H99 (= H105), R106 (= R112)
binding (2r)-2-methyl-3-dehydroquinic acid: R17 (= R23), Y22 (= Y28), N73 (= N79), G75 (≠ A81), G76 (≠ A82), H79 (= H85), H99 (= H105), I100 (= I106), S101 (= S107), R110 (= R116)

4b6pA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-perfluorobenzyl-3-dehydroquinic acid (see paper)
49% identity, 91% coverage: 8:145/151 of query aligns to 2:139/142 of 4b6pA

query
sites
4b6pA

L

I

V

V

F

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L
|
L

G

G

K

R

R
|
R

Q

E

P

P

Q

A

I

V

Y
|
Y

G

G

S

G

D

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

Q

R

T

E

G

A

A

E

F

L

G

G

F

L

D

K

I

A

R

V

F

V

H

R

Q

Q

S

S

N

D

A

S

E

E

H

A

E

Q

I

L

D

D

W

W

I

I

H

H

E

Q

A

A

R

A

E

D

T

A

A

A

S

E

G

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

L

R

D

D

A

A

L

C

N

A

T

E

L

L

E

S

V

A

P

P

V

L

F

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

V

L

S

S

G

P

V

I

A

A

T

T

G

G

V

V

I

I

A

V

G

G

Y

L

G

G

I

I

Q

Q

G

G

Y

Y

E

L

M

L

A

A

I

L

R

R

R

Y

L

L

G

A

active site: P9 (= P15), N10 (= N16), R17 (= R23), Y22 (= Y28), N73 (= N79), G76 (≠ A82), E97 (= E103), H99 (= H105), R106 (= R112)
binding (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N10 (= N16), L14 (= L20), R17 (= R23), Y22 (= Y28), N73 (= N79), G75 (≠ A81), G76 (≠ A82), H79 (= H85), H99 (= H105), I100 (= I106), S101 (= S107), R110 (= R116)

3n76A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with compound 5 (see paper)
49% identity, 91% coverage: 8:145/151 of query aligns to 3:140/143 of 3n76A

query
sites
3n76A

L

I

V

V

F

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L
x
R

L

L

G

G

K

R

R
|
R

Q

E

P

P

Q

A

I

V

Y
|
Y

G

G

S

G

D

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

Q

R

T

E

G

A

A

E

F

L

G

G

F

L

D

K

I

A

R

V

F

V

H

R

Q

Q

S

S

N

D

A

S

E

E

H

A

E

Q

I

L

D

D

W

W

I

I

H

H

E

Q

A

A

R

A

E

D

T

A

A

A

S

E

G

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

L

R

D

D

A

A

L

C

N

A

T

E

L

L

E

S

V

A

P

P

V

L

F

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

V

L

S

S

G

P

V

I

A

A

T

T

G

G

V

V

I

I

A

V

G

G

Y

L

G

G

I

I

Q

Q

G

G

Y

Y

E

L

M

L

A

A

I

L

R

R

R

Y

L

L

G

A

active site: P10 (= P15), N11 (= N16), R18 (= R23), Y23 (= Y28), N74 (= N79), G77 (≠ A82), E98 (= E103), H100 (= H105), R107 (= R112)
binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N11 (= N16), R14 (≠ L19), R18 (= R23), Y23 (= Y28), N74 (= N79), G76 (≠ A81), G77 (≠ A82), H80 (= H85), H100 (= H105), I101 (= I106), S102 (= S107), R111 (= R116)

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: 8:145/151 of query aligns to 2:139/141 of 4kiwA

query
sites
4kiwA

L

I

V

V

F

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L
|
L

N

G

L
x
R

L
|
L

G

G

K

R

R
|
R

Q

E

P

P

Q

A

I

V

Y
|
Y

G

G

S

G

D

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

Q

R

T

E

G

A

A

E

F

L

G

G

F

L

D

K

I

A

R

V

F

V

H

R

Q

Q

S

S

N

D

A

S

E

E

H

A

E

Q

I

L

D

D

W

W

I

I

H

H

E

Q

A

A

R

A

E

D

T

A

A

A

S

E

G

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

L

R

D

D

A

A

L

C

N

A

T

E

L

L

E

S

V

A

P

P

V

L

F

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V
|
V

H

H

R

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

V

L

S

S

G

P

V

I

A

A

T

T

G

G

V

V

I

I

A

V

G

G

Y

L

G

G

I

I

Q

Q

G

G

Y

Y

E

L

M

L

A

A

I

L

R

R

R

Y

L

L

G

A

active site: P9 (= P15), N10 (= N16), R17 (= R23), Y22 (= Y28), N73 (= N79), G76 (≠ A82), E97 (= E103), H99 (= H105), R106 (= R112)
binding 5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid: N10 (= N16), L11 (= L17), R13 (≠ L19), L14 (= L20), Y22 (= Y28), N73 (= N79), G75 (≠ A81), G76 (≠ A82), H79 (= H85), H99 (= H105), I100 (= I106), S101 (= S107), V103 (= V109), R110 (= R116)

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: 8:145/151 of query aligns to 2:139/141 of 4kiuA

query
sites
4kiuA

L

I

V

V

F

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L
x
R

L
|
L

G

G

K

R

R
|
R

Q
x
E

P

P

Q

A

I

V

Y
|
Y

G

G

S

G

D

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

Q

R

T

E

G

A

A

E

F

L

G

G

F

L

D

K

I

A

R

V

F

V

H

R

Q

Q

S

S

N

D

A

S

E

E

H

A

E

Q

I

L

D

D

W

W

I

I

H

H

E

Q

A

A

R

A

E

D

T

A

A

A

S

E

G

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

L

R

D

D

A

A

L

C

N

A

T

E

L

L

E

S

V

A

P

P

V

L

F

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

V

L

S

S

G

P

V

I

A

A

T

T

G

G

V

V

I

I

A

V

G

G

Y

L

G

G

I

I

Q

Q

G

G

Y

Y

E

L

M

L

A

A

I

L

R

R

R

Y

L

L

G

A

active site: P9 (= P15), N10 (= N16), R17 (= R23), Y22 (= Y28), N73 (= N79), G76 (≠ A82), E97 (= E103), H99 (= H105), R106 (= R112)
binding 5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid: N10 (= N16), R13 (≠ L19), L14 (= L20), E18 (≠ Q24), Y22 (= Y28), G75 (≠ A81), H79 (= H85), H99 (= H105), I100 (= I106), S101 (= S107), R110 (= R116)

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: 8:145/151 of query aligns to 2:139/141 of 4ciwA

query
sites
4ciwA

L

I

V

V

F

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

K

R

R
|
R

Q

E

P

P

Q

A

I

V

Y
|
Y

G

G

S

G

D

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

Q

R

T

E

G

A

A

E

F

L

G

G

F

L

D

K

I

A

R

V

F

V

H

R

Q

Q

S

S

N

D

A

S

E

E

H

A

E

Q

I

L

D

D

W

W

I

I

H

H

E

Q

A

A

R

A

E

D

T

A

A

A

S

E

G

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

L

R

D

D

A

A

L

C

N

A

T

E

L

L

E

S

V

A

P

P

V

L

F

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

V

L

S

S

G

P

V

I

A

A

T

T

G

G

V

V

I

I

A

V

G

G

Y

L

G

G

I

I

Q

Q

G

G

Y

Y

E

L

M

L

A

A

I

L

R

R

R

Y

L

L

G

A

active site: P9 (= P15), N10 (= N16), R17 (= R23), Y22 (= Y28), N73 (= N79), G76 (≠ A82), E97 (= E103), H99 (= H105), R106 (= R112)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid: Y22 (= Y28), N73 (= N79), G75 (≠ A81), G76 (≠ A82), H79 (= H85), H99 (= H105), I100 (= I106), S101 (= S107), R110 (= R116)

3n87A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 3 (see paper)
49% identity, 91% coverage: 8:145/151 of query aligns to 2:139/141 of 3n87A

query
sites
3n87A

L

I

V

V

F

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

K

R

R
|
R

Q

E

P

P

Q

A

I

V

Y
|
Y

G

G

S

G

D

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

Q

R

T

E

G

A

A

E

F

L

G

G

F

L

D

K

I

A

R

V

F

V

H

R

Q

Q

S

S

N

D

A

S

E

E

H

A

E

Q

I

L

D

D

W

W

I

I

H

H

E

Q

A

A

R

A

E

D

T

A

A

A

S

E

G

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

L

R

D

D

A

A

L

C

N

A

T

E

L

L

E

S

V

A

P

P

V

L

F

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

V

L

S

S

G

P

V

I

A

A

T

T

G

G

V

V

I

I

A

V

G

G

Y

L

G

G

I

I

Q

Q

G

G

Y

Y

E

L

M

L

A

A

I

L

R

R

R

Y

L

L

G

A

active site: P9 (= P15), N10 (= N16), R17 (= R23), Y22 (= Y28), N73 (= N79), G76 (≠ A82), E97 (= E103), H99 (= H105), R106 (= R112)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N16), Y22 (= Y28), N73 (= N79), G75 (≠ A81), G76 (≠ A82), H79 (= H85), H99 (= H105), I100 (= I106), S101 (= S107), R110 (= R116)

3n86A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 4 (see paper)
49% identity, 91% coverage: 8:145/151 of query aligns to 2:139/141 of 3n86A

query
sites
3n86A

L

I

V

V

F

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L
x
R

L

L

G

G

K

R

R
|
R

Q
x
E

P

P

Q

A

I

V

Y
|
Y

G

G

S

G

D

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

Q

R

T

E

G

A

A

E

F

L

G

G

F

L

D

K

I

A

R

V

F

V

H

R

Q

Q

S

S

N

D

A

S

E

E

H

A

E

Q

I

L

D

D

W

W

I

I

H

H

E

Q

A

A

R

A

E

D

T

A

A

A

S

E

G

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

L

R

D
|
D

A

A

L

C

N

A

T
x
E

L

L

E

S

V

A

P

P

V

L

F

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

V

L

S

S

G

P

V

I

A

A

T

T

G

G

V

V

I

I

A

V

G

G

Y

L

G

G

I

I

Q

Q

G

G

Y

Y

E

L

M

L

A

A

I

L

R

R

R

Y

L

L

G

A

active site: P9 (= P15), N10 (= N16), R17 (= R23), Y22 (= Y28), N73 (= N79), G76 (≠ A82), E97 (= E103), H99 (= H105), R106 (= R112)
binding (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N16), R13 (≠ L19), E18 (≠ Q24), Y22 (= Y28), N73 (= N79), G75 (≠ A81), G76 (≠ A82), H79 (= H85), D86 (= D92), E90 (≠ T96), H99 (= H105), I100 (= I106), S101 (= S107), R110 (= R116)

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: 8:145/151 of query aligns to 2:139/141 of 2xb8A

query
sites
2xb8A

L

I

V

V

F

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L
|
L

N

G

L

R

L

L

G

G

K

R

R
|
R

Q

E

P

P

Q

A

I

V

Y
|
Y

G

G

S

G

D

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

Q

R

T

E

G

A

A

E

F

L

G

G

F

L

D

K

I

A

R

V

F

V

H

R

Q

Q

S

S

N

D

A

S

E

E

H

A

E

Q

I

L

D

D

W

W

I

I

H

H

E

Q

A

A

R

A

E

D

T

A

A

A

S

E

G

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

L

R

D

D

A

A

L

C

N

A

T

E

L

L

E

S

V

A

P

P

V

L

F

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V
|
V

H

H

R

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

V

L

S

S

G

P

V

I

A

A

T

T

G

G

V

V

I

I

A

V

G

G

Y

L

G

G

I

I

Q

Q

G

G

Y

Y

E

L

M

L

A

A

I

L

R

R

R

Y

L

L

G

A

active site: P9 (= P15), N10 (= N16), R17 (= R23), Y22 (= Y28), N73 (= N79), G76 (≠ A82), E97 (= E103), H99 (= H105), R106 (= R112)
binding (1r,2r,4s,5r)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid: N10 (= N16), L11 (= L17), Y22 (= Y28), N73 (= N79), G75 (≠ A81), G76 (≠ A82), H79 (= H85), H99 (= H105), I100 (= I106), S101 (= S107), V103 (= V109), R110 (= R116)

4b6oA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
49% identity, 91% coverage: 8:145/151 of query aligns to 3:140/142 of 4b6oA

query
sites
4b6oA

L

I

V

V

F

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

K

R

R
|
R

Q

E

P

P

Q

A

I

V

Y
|
Y

G

G

S

G

D

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

Q

R

T

E

G

A

A

E

F

L

G

G

F

L

D

K

I

A

R

V

F

V

H

R

Q

Q

S

S

N

D

A

S

E

E

H

A

E

Q

I

L

D

D

W

W

I

I

H

H

E

Q

A

A

R

A

E

D

T

A

A

A

S

E

G

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

L

R

D

D

A

A

L

C

N

A

T

E

L

L

E

S

V

A

P

P

V

L

F

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

V

L

S

S

G

P

V

I

A

A

T

T

G

G

V

V

I

I

A

V

G

G

Y

L

G

G

I

I

Q

Q

G

G

Y

Y

E

L

M

L

A

A

I

L

R

R

R

Y

L

L

G

A

active site: P10 (= P15), N11 (= N16), R18 (= R23), Y23 (= Y28), N74 (= N79), G77 (≠ A82), E98 (= E103), H100 (= H105), R107 (= R112)
binding (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N11 (= N16), N74 (= N79), G76 (≠ A81), G77 (≠ A82), H80 (= H85), H100 (= H105), I101 (= I106), S102 (= S107), R111 (= R116)

3n59C Type ii dehydroquinase from mycobacterium tuberculosis complexed with 3-dehydroshikimate (see paper)
49% identity, 91% coverage: 8:145/151 of query aligns to 3:140/142 of 3n59C

query
sites
3n59C

L

I

V

V

F

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

K

R

R
|
R

Q

E

P

P

Q

A

I

V

Y
|
Y

G

G

S

G

D

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

L

L

C

I

R

E

Q

R

T

E

G

A

A

E

F

L

G

G

F

L

D

K

I

A

R

V

F

V

H

R

Q

Q

S

S

N

D

A

S

E

E

H

A

E

Q

I

L

D

D

W

W

I

I

H

H

E

Q

A

A

R

A

E

D

T

A

A

A

S

E

G

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

L

R

D

D

A

A

L

C

N

A

T

E

L

L

E

S

V

A

P

P

V

L

F

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

V

L

S

S

G

P

V

I

A

A

T

T

G

G

V

V

I

I

A

V

G

G

Y

L

G

G

I

I

Q

Q

G

G

Y

Y

E

L

M

L

A

A

I

L

R

R

R

Y

L

L

G

A

active site: P10 (= P15), N11 (= N16), R18 (= R23), N74 (= N79), G77 (≠ A82), E98 (= E103), H100 (= H105), R107 (= R112)
binding (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid: R18 (= R23), Y23 (= Y28), G76 (≠ A81), G77 (≠ A82), H80 (= H85), H100 (= H105), I101 (= I106), S102 (= S107), R111 (= R116)

Query Sequence

>WP_085124120.1 NCBI__GCF_900177295.1:WP_085124120.1
MTRLTPKLVFVLNGPNLNLLGKRQPQIYGSDTLADVEALCRQTGGAFGFDIRFHQSNAEH
EIIDWIHEARETASGLVINPAAYTHTSVAILDALNTLEVPVFEVHISNVHRREPFRHHSY
VSGVATGVIAGYGIQGYEMAIRRLGTLLGQG

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