SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_013092161.1 NCBI__GCF_000092885.1:WP_013092161.1 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)
57% identity, 100% coverage: 1:151/151 of query aligns to 5:156/157 of P15474

query
sites
P15474

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R24 (= R20) 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

1v1jA Crystal structure of type ii dehydroquintae dehydratase from streptomyces coelicolor in complex with 3-fluoro (see paper)
59% identity, 95% coverage: 1:144/151 of query aligns to 4:148/150 of 1v1jA

query
sites
1v1jA

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active site: P15 (= P12), N16 (= N13), R23 (= R20), Y28 (= Y25), N79 (= N76), A82 (= A79), E104 (= E100), H106 (= H102), R113 (= R109)
binding 2-anhydro-3-fluoro-quinic acid: Y28 (= Y25), N79 (= N76), A81 (= A78), A82 (= A79), H85 (= H82), H106 (= H102), I107 (= I103), S108 (= S104), R117 (= R113)

2cjfA Type ii dehydroquinase inhibitor complex (see paper)
59% identity, 95% coverage: 1:144/151 of query aligns to 3:147/149 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 (= N13), L16 (= L14), L18 (= L16), L19 (= L17), R22 (= R20), Y27 (= Y25), N78 (= N76), A80 (= A78), A81 (= A79), H84 (= H82), H105 (= H102), I106 (= I103), S107 (= S104), R116 (= R113)

2bt4A Type ii dehydroquinase inhibitor complex (see paper)
59% identity, 95% coverage: 1:144/151 of query aligns to 3:147/149 of 2bt4A

query
sites
2bt4A

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binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N15 (= N13), L18 (= L16), R22 (= R20), Y27 (= Y25), N78 (= N76), A80 (= A78), A81 (= A79), H84 (= H82), H105 (= H102), I106 (= I103), S107 (= S104), R116 (= R113)

1gu1A Crystal structure of type ii dehydroquinase from streptomyces coelicolor complexed with 2,3-anhydro-quinic acid (see paper)
59% identity, 95% coverage: 1:144/151 of query aligns to 3:147/149 of 1gu1A

query
sites
1gu1A

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active site: P14 (= P12), N15 (= N13), R22 (= R20), Y27 (= Y25), N78 (= N76), A81 (= A79), E103 (= E100), H105 (= H102), R112 (= R109)
binding 2,3 -anhydro-quinic acid: Y27 (= Y25), N78 (= N76), A80 (= A78), A81 (= A79), H84 (= H82), H105 (= H102), I106 (= I103), S107 (= S104), R116 (= R113)
binding glycerol: N15 (= N13), L16 (= L14), L19 (= L17), Y27 (= Y25)

1gtzA Structure of streptomyces coelicolor type ii dehydroquinase r23a mutant in complex with dehydroshikimate (see paper)
58% identity, 95% coverage: 1:144/151 of query aligns to 3:147/149 of 1gtzA

query
sites
1gtzA

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active site: P14 (= P12), N15 (= N13), A22 (≠ R20), Y27 (= Y25), N78 (= N76), A81 (= A79), E103 (= E100), H105 (= H102), R112 (= R109)
binding 3-dehydroshikimate: Y27 (= Y25), A80 (= A78), A81 (= A79), H84 (= H82), H105 (= H102), I106 (= I103), S107 (= S104), R116 (= R113)

8idrC Crystal structure of apo-form of dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
52% identity, 95% coverage: 4:146/151 of query aligns to 2:144/147 of 8idrC

query
sites
8idrC

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binding citrate anion: N74 (= N76), G76 (≠ A78), H100 (= H102), I101 (= I103), S102 (= S104)

8iduA Crystal structure of substrate bound-form dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
52% identity, 95% coverage: 4:146/151 of query aligns to 2:144/145 of 8iduA

query
sites
8iduA

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T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

A

L

D

D

A

A

L

V

T

K

A

A

I

S

E

E

K

L

P

P

V

T

I

V

E

E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

P

H

H

R

A

R

R

E

E

A

E

F

F

R
|
R

H

H

S

S

Y

Y

V

I

S

S

A

L

V

A

A

A

D

V

A

S

I

V

I

I

V

A

G

G

C

A

G

G

T

I

Q

Q

G

G

Y

Y

V

R

L

F

A

A

L

V

E

D

R

I

M

L

A

A

T

N

I

L

L

K

K

K

binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: Y23 (= Y25), N74 (= N76), G76 (≠ A78), G77 (≠ A79), H80 (= H82), H100 (= H102), I101 (= I103), S102 (= S104), R111 (= R113)

5ydbA Crystal structure of the complex of type ii dehydroquinate dehydratase from acinetobacter baumannii with dehydroquinic acid at 1.76 angstrom resolution
52% identity, 90% coverage: 4:139/151 of query aligns to 1:137/145 of 5ydbA

query
sites
5ydbA

A

S

S

T

V

I

L

L

V

V

L

I

N

H

G

G

P
|
P

N
|
N

L

L

N

N

L

L

G

G

T

K

R
|
R

E

E

P

P

A

E

I

V

Y
|
Y

G

G

S

H

E

L

T

T

L

L

D

D

D

N

V

I

A

N

K

R

L

Q

C

L

R

I

D

A

A

Q

G

A

E

E

R

Q

L

A

D

S

L

I

A

T

I

L

D

D

F

T

C

F

Q

Q

S

S

N

N

A

W

E

E

H

G

Q

A

L

I

I

V

D

D

W

R

L

I

H

H

A

Q

A

A

R

Q

T

T

K

E

-

G

V

V

D

K

G

L

I

I

V

I

I

I

N
|
N

P

P

A
|
A

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

I

L

A

R

D

D

A

A

L

L

T

L

A

G

I

V

E

A

K

I

P

P

V

F

I

I

E
|
E

V

V

H
|
H

I
x
L

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

A

A

F

F

R
|
R

H

H

S

S

Y

Y

V

L

S

S

A

D

V

K

A

A

D

I

A

G

I

V

I

I

V

C

G

G

C

L

G

G

T

A

Q

K

G

G

Y

Y

V

S

L

F

A

A

L

L

E

D

active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N74 (= N76), A77 (= A79), E98 (= E100), H100 (= H102), R107 (= R109)
binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: N74 (= N76), A76 (= A78), A77 (= A79), H80 (= H82), H100 (= H102), L101 (≠ I103), S102 (= S104), R111 (= R113)

5b6pB Structure of the dodecameric type-ii dehydrogenate dehydratase from acinetobacter baumannii at 2.00 a resolution (see paper)
52% identity, 90% coverage: 4:139/151 of query aligns to 1:137/145 of 5b6pB

query
sites
5b6pB

A

S

S

T

V

I

L

L

V

V

L

I

N

H

G

G

P
|
P

N
|
N

L

L

N

N

L

L

G

G

T

K

R
|
R

E

E

P

P

A

E

I

V

Y
|
Y

G

G

S

H

E

L

T

T

L

L

D

D

D

N

V

I

A

N

K

R

L

Q

C

L

R

I

D

A

A

Q

G

A

E

E

R

Q

L

A

D

S

L

I

A

T

I

L

D

D

F

T

C

F

Q

Q

S

S

N

N

A

W

E

E

H

G

Q

A

L

I

I

V

D

D

W

R

L

I

H

H

A

Q

A

A

R

Q

T

T

K

E

-

G

V

V

D

K

G

L

I

I

V

I

I

I

N
|
N

P

P

A

A

A
|
A

Y

L

T

T

H

H

T

T

S

S

V

V

A

A

I

L

A

R

D

D

A

A

L

L

T

L

A

G

I

V

E

A

K

I

P

P

V

F

I

I

E
|
E

V

V

H
|
H

I
x
L

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

A

A

F

F

R

R

H

H

S

S

Y

Y

V

L

S

S

A

D

V

K

A

A

D

I

A

G

I

V

I

I

V

C

G

G

C

L

G

G

T

A

Q

K

G

G

Y

Y

V

S

L

F

A

A

L

L

E

D

active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N74 (= N76), A77 (= A79), E98 (= E100), H100 (= H102), R107 (= R109)
binding sulfate ion: N74 (= N76), H100 (= H102), L101 (≠ I103), S102 (= S104)

3n8kM Type ii dehydroquinase from mycobacterium tuberculosis complexed with citrazinic acid (see paper)
49% identity, 94% coverage: 1:142/151 of query aligns to 7:148/151 of 3n8kM

query
sites
3n8kM

M

M

S

S

F

E

A

L

S

I

V

V

L

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

A

A

I

V

Y
|
Y

G

G

S

G

E

T

T

T

L

H

D

D

D

E

V

L

A

V

K

A

L

L

C

I

R

E

D

R

A

E

G

A

E

A

R

E

L

L

D

G

L

L

A

K

I

A

D

V

F

V

C

R

Q

Q

S

S

N

D

A

S

E

E

H

A

Q

Q

L

L

I

L

D

D

W

W

L

I

H

H

A

Q

A

A

R

A

T

D

K

A

V

A

D

E

G

P

I

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

A

R

D

D

A

A

L

C

T

A

A

E

I

L

E

S

K

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

A

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

V

L

S

S

A

P

V

I

A

A

D

T

A

G

I

V

I

I

V

V

G

G

C

L

G

G

T

I

Q

Q

G

G

Y

Y

V

L

L

L

A

A

L

L

E

R

R

Y

M

L

A

A

active site: P18 (= P12), N19 (= N13), N82 (= N76), G85 (≠ A79), E106 (= E100), H108 (= H102), R115 (= R109)
binding 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid: R26 (= R20), Y31 (= Y25), N82 (= N76), G84 (≠ A78), H88 (= H82), H108 (= H102), I109 (= I103), S110 (= S104), R119 (= R113)

4cl0A Structure of the mycobacterium tuberculosis type ii dehydroquinase inhibited by a 3-dehydroquinic acid derivative
50% identity, 89% coverage: 8:142/151 of query aligns to 5:139/140 of 4cl0A

query
sites
4cl0A

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

A

A

I

V

Y
|
Y

G

G

S

G

E

T

T

T

L

H

D

D

D

E

V

L

A

V

K

A

L

L

C

I

R

E

D

R

A

E

G

A

E

A

R

E

L

L

D

G

L

L

A

K

I

A

D

V

F

V

C

R

Q

Q

S

S

N

D

A

S

E

E

H

A

Q

Q

L

L

I

L

D

D

W

W

L

I

H

H

A

Q

A

A

R

A

T

D

K

A

V

A

D

E

G

P

I

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

A

R

D

D

A

A

L

C

T

A

A

E

I

L

E

S

K

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

A

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

V

L

S

S

A

P

V

I

A

A

D

T

A

G

I

V

I

I

V

V

G

G

C

L

G

G

T

I

Q

Q

G

G

Y

Y

V

L

L

L

A

A

L

L

E

R

R

Y

M

L

A

A

active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N73 (= N76), G76 (≠ A79), E97 (= E100), H99 (= H102), R106 (= R109)
binding (2r)-2-methyl-3-dehydroquinic acid: R17 (= R20), Y22 (= Y25), N73 (= N76), G75 (≠ A78), G76 (≠ A79), H79 (= H82), H99 (= H102), I100 (= I103), S101 (= S104), R110 (= R113)

4b6pA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-perfluorobenzyl-3-dehydroquinic acid (see paper)
50% identity, 89% coverage: 8:142/151 of query aligns to 5:139/142 of 4b6pA

query
sites
4b6pA

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

A

A

I

V

Y
|
Y

G

G

S

G

E

T

T

T

L

H

D

D

D

E

V

L

A

V

K

A

L

L

C

I

R

E

D

R

A

E

G

A

E

A

R

E

L

L

D

G

L

L

A

K

I

A

D

V

F

V

C

R

Q

Q

S

S

N

D

A

S

E

E

H

A

Q

Q

L

L

I

L

D

D

W

W

L

I

H

H

A

Q

A

A

R

A

T

D

K

A

V

A

D

E

G

P

I

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

A

R

D

D

A

A

L

C

T

A

A

E

I

L

E

S

K

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

A

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

V

L

S

S

A

P

V

I

A

A

D

T

A

G

I

V

I

I

V

V

G

G

C

L

G

G

T

I

Q

Q

G

G

Y

Y

V

L

L

L

A

A

L

L

E

R

R

Y

M

L

A

A

active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N73 (= N76), G76 (≠ A79), E97 (= E100), H99 (= H102), R106 (= R109)
binding (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N10 (= N13), L14 (= L17), R17 (= R20), Y22 (= Y25), N73 (= N76), G75 (≠ A78), G76 (≠ A79), H79 (= H82), H99 (= H102), I100 (= I103), S101 (= S104), R110 (= R113)

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)
50% identity, 89% coverage: 8:142/151 of query aligns to 5:139/141 of 4kiwA

query
sites
4kiwA

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

A

A

I

V

Y
|
Y

G

G

S

G

E

T

T

T

L

H

D

D

D

E

V

L

A

V

K

A

L

L

C

I

R

E

D

R

A

E

G

A

E

A

R

E

L

L

D

G

L

L

A

K

I

A

D

V

F

V

C

R

Q

Q

S

S

N

D

A

S

E

E

H

A

Q

Q

L

L

I

L

D

D

W

W

L

I

H

H

A

Q

A

A

R

A

T

D

K

A

V

A

D

E

G

P

I

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

A

R

D

D

A

A

L

C

T

A

A

E

I

L

E

S

K

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V
|
V

H

H

R

A

R
|
R

E

E

A

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

V

L

S

S

A

P

V

I

A

A

D

T

A

G

I

V

I

I

V

V

G

G

C

L

G

G

T

I

Q

Q

G

G

Y

Y

V

L

L

L

A

A

L

L

E

R

R

Y

M

L

A

A

active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N73 (= N76), G76 (≠ A79), E97 (= E100), H99 (= H102), R106 (= R109)
binding 5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid: N10 (= N13), L11 (= L14), R13 (≠ L16), L14 (= L17), Y22 (= Y25), N73 (= N76), G75 (≠ A78), G76 (≠ A79), H79 (= H82), H99 (= H102), I100 (= I103), S101 (= S104), V103 (= V106), R110 (= R113)

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)
50% identity, 89% coverage: 8:142/151 of query aligns to 5:139/141 of 4kiuA

query
sites
4kiuA

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

A

A

I

V

Y
|
Y

G

G

S

G

E

T

T

T

L

H

D

D

D

E

V

L

A

V

K

A

L

L

C

I

R

E

D

R

A

E

G

A

E

A

R

E

L

L

D

G

L

L

A

K

I

A

D

V

F

V

C

R

Q

Q

S

S

N

D

A

S

E

E

H

A

Q

Q

L

L

I

L

D

D

W

W

L

I

H

H

A

Q

A

A

R

A

T

D

K

A

V

A

D

E

G

P

I

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

A

R

D

D

A

A

L

C

T

A

A

E

I

L

E

S

K

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

A

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

V

L

S

S

A

P

V

I

A

A

D

T

A

G

I

V

I

I

V

V

G

G

C

L

G

G

T

I

Q

Q

G

G

Y

Y

V

L

L

L

A

A

L

L

E

R

R

Y

M

L

A

A

active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N73 (= N76), G76 (≠ A79), E97 (= E100), H99 (= H102), R106 (= R109)
binding 5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid: N10 (= N13), R13 (≠ L16), L14 (= L17), E18 (= E21), Y22 (= Y25), G75 (≠ A78), H79 (= H82), H99 (= H102), I100 (= I103), S101 (= S104), R110 (= R113)

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)
50% identity, 89% coverage: 8:142/151 of query aligns to 5:139/141 of 4ciwA

query
sites
4ciwA

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

A

A

I

V

Y
|
Y

G

G

S

G

E

T

T

T

L

H

D

D

D

E

V

L

A

V

K

A

L

L

C

I

R

E

D

R

A

E

G

A

E

A

R

E

L

L

D

G

L

L

A

K

I

A

D

V

F

V

C

R

Q

Q

S

S

N

D

A

S

E

E

H

A

Q

Q

L

L

I

L

D

D

W

W

L

I

H

H

A

Q

A

A

R

A

T

D

K

A

V

A

D

E

G

P

I

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

A

R

D

D

A

A

L

C

T

A

A

E

I

L

E

S

K

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

A

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

V

L

S

S

A

P

V

I

A

A

D

T

A

G

I

V

I

I

V

V

G

G

C

L

G

G

T

I

Q

Q

G

G

Y

Y

V

L

L

L

A

A

L

L

E

R

R

Y

M

L

A

A

active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N73 (= N76), G76 (≠ A79), E97 (= E100), H99 (= H102), R106 (= R109)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid: Y22 (= Y25), N73 (= N76), G75 (≠ A78), G76 (≠ A79), H79 (= H82), H99 (= H102), I100 (= I103), S101 (= S104), R110 (= R113)

3n87A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 3 (see paper)
50% identity, 89% coverage: 8:142/151 of query aligns to 5:139/141 of 3n87A

query
sites
3n87A

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

A

A

I

V

Y
|
Y

G

G

S

G

E

T

T

T

L

H

D

D

D

E

V

L

A

V

K

A

L

L

C

I

R

E

D

R

A

E

G

A

E

A

R

E

L

L

D

G

L

L

A

K

I

A

D

V

F

V

C

R

Q

Q

S

S

N

D

A

S

E

E

H

A

Q

Q

L

L

I

L

D

D

W

W

L

I

H

H

A

Q

A

A

R

A

T

D

K

A

V

A

D

E

G

P

I

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

A

R

D

D

A

A

L

C

T

A

A

E

I

L

E

S

K

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

A

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

V

L

S

S

A

P

V

I

A

A

D

T

A

G

I

V

I

I

V

V

G

G

C

L

G

G

T

I

Q

Q

G

G

Y

Y

V

L

L

L

A

A

L

L

E

R

R

Y

M

L

A

A

active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N73 (= N76), G76 (≠ A79), E97 (= E100), H99 (= H102), R106 (= R109)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N13), Y22 (= Y25), N73 (= N76), G75 (≠ A78), G76 (≠ A79), H79 (= H82), H99 (= H102), I100 (= I103), S101 (= S104), R110 (= R113)

3n86A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 4 (see paper)
50% identity, 89% coverage: 8:142/151 of query aligns to 5:139/141 of 3n86A

query
sites
3n86A

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

A

A

I

V

Y
|
Y

G

G

S

G

E

T

T

T

L

H

D

D

D

E

V

L

A

V

K

A

L

L

C

I

R

E

D

R

A

E

G

A

E

A

R

E

L

L

D

G

L

L

A

K

I

A

D

V

F

V

C

R

Q

Q

S

S

N

D

A

S

E

E

H

A

Q

Q

L

L

I

L

D

D

W

W

L

I

H

H

A

Q

A

A

R

A

T

D

K

A

V

A

D

E

G

P

I

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

A

R

D
|
D

A

A

L

C

T

A

A
x
E

I

L

E

S

K

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

A

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

V

L

S

S

A

P

V

I

A

A

D

T

A

G

I

V

I

I

V

V

G

G

C

L

G

G

T

I

Q

Q

G

G

Y

Y

V

L

L

L

A

A

L

L

E

R

R

Y

M

L

A

A

active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N73 (= N76), G76 (≠ A79), E97 (= E100), H99 (= H102), R106 (= R109)
binding (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N13), R13 (≠ L16), E18 (= E21), Y22 (= Y25), N73 (= N76), G75 (≠ A78), G76 (≠ A79), H79 (= H82), D86 (= D89), E90 (≠ A93), H99 (= H102), I100 (= I103), S101 (= S104), R110 (= R113)

2xb8A Structure of mycobacterium tuberculosis type ii dehydroquinase in complex with inhibitor compound (2r)-2-(4-methoxybenzyl)-3- dehydroquinic acid (see paper)
50% identity, 89% coverage: 8:142/151 of query aligns to 5:139/141 of 2xb8A

query
sites
2xb8A

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

A

A

I

V

Y
|
Y

G

G

S

G

E

T

T

T

L

H

D

D

D

E

V

L

A

V

K

A

L

L

C

I

R

E

D

R

A

E

G

A

E

A

R

E

L

L

D

G

L

L

A

K

I

A

D

V

F

V

C

R

Q

Q

S

S

N

D

A

S

E

E

H

A

Q

Q

L

L

I

L

D

D

W

W

L

I

H

H

A

Q

A

A

R

A

T

D

K

A

V

A

D

E

G

P

I

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

A

R

D

D

A

A

L

C

T

A

A

E

I

L

E

S

K

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V
|
V

H

H

R

A

R
|
R

E

E

A

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

V

L

S

S

A

P

V

I

A

A

D

T

A

G

I

V

I

I

V

V

G

G

C

L

G

G

T

I

Q

Q

G

G

Y

Y

V

L

L

L

A

A

L

L

E

R

R

Y

M

L

A

A

active site: P9 (= P12), N10 (= N13), R17 (= R20), Y22 (= Y25), N73 (= N76), G76 (≠ A79), E97 (= E100), H99 (= H102), R106 (= R109)
binding (1r,2r,4s,5r)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid: N10 (= N13), L11 (= L14), Y22 (= Y25), N73 (= N76), G75 (≠ A78), G76 (≠ A79), H79 (= H82), H99 (= H102), I100 (= I103), S101 (= S104), V103 (= V106), R110 (= R113)

3n76A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with compound 5 (see paper)
50% identity, 89% coverage: 8:142/151 of query aligns to 6:140/143 of 3n76A

query
sites
3n76A

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

A

A

I

V

Y
|
Y

G

G

S

G

E

T

T

T

L

H

D

D

D

E

V

L

A

V

K

A

L

L

C

I

R

E

D

R

A

E

G

A

E

A

R

E

L

L

D

G

L

L

A

K

I

A

D

V

F

V

C

R

Q

Q

S

S

N

D

A

S

E

E

H

A

Q

Q

L

L

I

L

D

D

W

W

L

I

H

H

A

Q

A

A

R

A

T

D

K

A

V

A

D

E

G

P

I

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

A

R

D

D

A

A

L

C

T

A

A

E

I

L

E

S

K

A

P

P

V

L

I

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

A

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

V

L

S

S

A

P

V

I

A

A

D

T

A

G

I

V

I

I

V

V

G

G

C

L

G

G

T

I

Q

Q

G

G

Y

Y

V

L

L

L

A

A

L

L

E

R

R

Y

M

L

A

A

active site: P10 (= P12), N11 (= N13), R18 (= R20), Y23 (= Y25), N74 (= N76), G77 (≠ A79), E98 (= E100), H100 (= H102), R107 (= R109)
binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N11 (= N13), R14 (≠ L16), R18 (= R20), Y23 (= Y25), N74 (= N76), G76 (≠ A78), G77 (≠ A79), H80 (= H82), H100 (= H102), I101 (= I103), S102 (= S104), R111 (= R113)

Query Sequence

>WP_013092161.1 NCBI__GCF_000092885.1:WP_013092161.1
MSFASVLVLNGPNLNLLGTREPAIYGSETLDDVAKLCRDAGERLDLAIDFCQSNAEHQLI
DWLHAARTKVDGIVINPAAYTHTSVAIADALTAIEKPVIEVHISNVHRREAFRHHSYVSA
VADAIIVGCGTQGYVLALERMATILKHRAAK

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