SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_013093608.1 NCBI__GCF_000092885.1:WP_013093608.1 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)
45% identity, 96% coverage: 4:145/148 of query aligns to 9:151/157 of P15474

query
sites
P15474

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R24 (= R19) 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)
45% identity, 96% coverage: 4:145/148 of query aligns to 7:149/149 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 (= N12), L16 (= L13), L18 (≠ M15), L19 (= L16), R22 (= R19), Y27 (= Y24), N78 (= N75), A80 (= A77), A81 (≠ G78), H84 (≠ F81), H105 (= H101), I106 (= I102), S107 (≠ T103), R116 (≠ Y112)

2bt4A Type ii dehydroquinase inhibitor complex (see paper)
45% identity, 96% coverage: 4:145/148 of query aligns to 7:149/149 of 2bt4A

query
sites
2bt4A

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binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N15 (= N12), L18 (≠ M15), R22 (= R19), Y27 (= Y24), N78 (= N75), A80 (= A77), A81 (≠ G78), H84 (≠ F81), H105 (= H101), I106 (= I102), S107 (≠ T103), R116 (≠ Y112)

1v1jA Crystal structure of type ii dehydroquintae dehydratase from streptomyces coelicolor in complex with 3-fluoro (see paper)
45% identity, 96% coverage: 4:145/148 of query aligns to 8:150/150 of 1v1jA

query
sites
1v1jA

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active site: P15 (≠ S11), N16 (= N12), R23 (= R19), Y28 (= Y24), N79 (= N75), A82 (≠ G78), E104 (= E99), H106 (= H101), R113 (= R108)
binding 2-anhydro-3-fluoro-quinic acid: Y28 (= Y24), N79 (= N75), A81 (= A77), A82 (≠ G78), H85 (≠ F81), H106 (= H101), I107 (= I102), S108 (≠ T103), R117 (≠ Y112)

1gu1A Crystal structure of type ii dehydroquinase from streptomyces coelicolor complexed with 2,3-anhydro-quinic acid (see paper)
45% identity, 96% coverage: 4:145/148 of query aligns to 7:149/149 of 1gu1A

query
sites
1gu1A

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active site: P14 (≠ S11), N15 (= N12), R22 (= R19), Y27 (= Y24), N78 (= N75), A81 (≠ G78), E103 (= E99), H105 (= H101), R112 (= R108)
binding 2,3 -anhydro-quinic acid: Y27 (= Y24), N78 (= N75), A80 (= A77), A81 (≠ G78), H84 (≠ F81), H105 (= H101), I106 (= I102), S107 (≠ T103), R116 (≠ Y112)
binding glycerol: N15 (= N12), L16 (= L13), L19 (= L16), Y27 (= Y24)

1gtzA Structure of streptomyces coelicolor type ii dehydroquinase r23a mutant in complex with dehydroshikimate (see paper)
44% identity, 96% coverage: 4:145/148 of query aligns to 7:149/149 of 1gtzA

query
sites
1gtzA

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active site: P14 (≠ S11), N15 (= N12), A22 (≠ R19), Y27 (= Y24), N78 (= N75), A81 (≠ G78), E103 (= E99), H105 (= H101), R112 (= R108)
binding 3-dehydroshikimate: Y27 (= Y24), A80 (= A77), A81 (≠ G78), H84 (≠ F81), H105 (= H101), I106 (= I102), S107 (≠ T103), R116 (≠ Y112)

8idrC Crystal structure of apo-form of dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
45% identity, 95% coverage: 4:143/148 of query aligns to 3:142/147 of 8idrC

query
sites
8idrC

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binding citrate anion: N74 (= N75), G76 (≠ A77), H100 (= H101), I101 (= I102), S102 (≠ T103)

8iduA Crystal structure of substrate bound-form dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
44% identity, 95% coverage: 4:143/148 of query aligns to 3:142/145 of 8iduA

query
sites
8iduA

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P

P

A
x
G

G
|
G

F

L

S

T

F
x
H

G

T

R

S

I

V

P

A

V

L

L

L

D

D

A

A

V

V

K

K

L

A

I

S

R

E

R

L

P

P

V

T

V

V

E

E

L

V

H
|
H

I
|
I

T
x
S

N

N

I

P

H

H

R

A

R

R

S

E

E

E

E

F

Y
x
R

R

H

H

H

S

S

T

Y

I

I

S

S

V

L

A

A

T

V

A

S

V

V

I

I

C

A

G

G

A

A

G

G

A

I

N

Q

G

G

Y

Y

L

R

L

F

A

A

I

V

R

D

A

I

I

L

D

A

D

N

L

L

binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: Y23 (= Y24), N74 (= N75), G76 (≠ A77), G77 (= G78), H80 (≠ F81), H100 (= H101), I101 (= I102), S102 (≠ T103), R111 (≠ Y112)

3n76A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with compound 5 (see paper)
42% identity, 89% coverage: 7:138/148 of query aligns to 6:137/143 of 3n76A

query
sites
3n76A

I

V

L

I

N

N

G

G

S
x
P

N
|
N

L

L

N

G

M
x
R

L

L

G

G

M

R

R
|
R

E

E

P

P

H

A

L

V

Y
|
Y

G

G

S

G

T

T

L

H

K

D

D

E

-

L

-

V

-

A

-

L

I

I

E

E

R

R

N

E

C

-

L

-

A

-

L

-

A

A

D

A

A

E

L

L

K

G

F

L

D

K

C

A

V

V

F

V

R

R

Q

Q

T

S

N

D

S

S

E

E

S

A

E

Q

L

L

I

L

D

D

W

W

I

I

Q

H

E

Q

A

A

F

A

L

D

Q

A

D

A

A

E

A

P

L

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

F

L

S

T

F
x
H

G

T

R

S

I

V

P

A

V

L

L

R

D

D

A

A

V

C

K

A

L

E

I

L

R

S

R

A

P

P

V

L

V

I

E
|
E

L

V

H
|
H

I
|
I

T
x
S

N

N

I

V

H

H

R

A

R
|
R

S

E

E

E

E

F

Y
x
R

R

R

H

H

S

S

T

Y

I

L

S

S

V

P

A

I

A

A

T

T

A

G

V

V

I

I

C

V

G

G

A

L

G

G

A

I

N

Q

G

G

Y

Y

L

L

A

A

I

L

R

R

active site: P10 (≠ S11), N11 (= N12), R18 (= R19), Y23 (= Y24), N74 (= N75), G77 (= G78), E98 (= E99), H100 (= H101), R107 (= R108)
binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N11 (= N12), R14 (≠ M15), R18 (= R19), Y23 (= Y24), N74 (= N75), G76 (≠ A77), G77 (= G78), H80 (≠ F81), H100 (= H101), I101 (= I102), S102 (≠ T103), R111 (≠ Y112)

3n8kM Type ii dehydroquinase from mycobacterium tuberculosis complexed with citrazinic acid (see paper)
42% identity, 89% coverage: 7:138/148 of query aligns to 14:145/151 of 3n8kM

query
sites
3n8kM

I

V

L

I

N

N

G

G

S
x
P

N
|
N

L

L

N

G

M

R

L

L

G

G

M

R

R
|
R

E

E

P

P

H

A

L

V

Y
|
Y

G

G

S

G

T

T

L

H

K

D

D

E

-

L

-

V

-

A

-

L

I

I

E

E

R

R

N

E

C

-

L

-

A

-

L

-

A

A

D

A

A

E

L

L

K

G

F

L

D

K

C

A

V

V

F

V

R

R

Q

Q

T

S

N

D

S

S

E

E

S

A

E

Q

L

L

I

L

D

D

W

W

I

I

Q

H

E

Q

A

A

F

A

L

D

Q

A

D

A

A

E

A

P

L

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

F

L

S

T

F
x
H

G

T

R

S

I

V

P

A

V

L

L

R

D

D

A

A

V

C

K

A

L

E

I

L

R

S

R

A

P

P

V

L

V

I

E
|
E

L

V

H
|
H

I
|
I

T
x
S

N

N

I

V

H

H

R

A

R
|
R

S

E

E

E

E

F

Y
x
R

R

R

H

H

S

S

T

Y

I

L

S

S

V

P

A

I

A

A

T

T

A

G

V

V

I

I

C

V

G

G

A

L

G

G

A

I

N

Q

G

G

Y

Y

L

L

A

A

I

L

R

R

active site: P18 (≠ S11), N19 (= N12), N82 (= N75), G85 (= G78), E106 (= E99), H108 (= H101), R115 (= R108)
binding 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid: R26 (= R19), Y31 (= Y24), N82 (= N75), G84 (≠ A77), H88 (≠ F81), H108 (= H101), I109 (= I102), S110 (≠ T103), R119 (≠ Y112)

4b6pA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-perfluorobenzyl-3-dehydroquinic acid (see paper)
42% identity, 89% coverage: 7:138/148 of query aligns to 5:136/142 of 4b6pA

query
sites
4b6pA

I

V

L

I

N

N

G

G

S
x
P

N
|
N

L

L

N

G

M

R

L
|
L

G

G

M

R

R
|
R

E

E

P

P

H

A

L

V

Y
|
Y

G

G

S

G

T

T

L

H

K

D

D

E

-

L

-

V

-

A

-

L

I

I

E

E

R

R

N

E

C

-

L

-

A

-

L

-

A

A

D

A

A

E

L

L

K

G

F

L

D

K

C

A

V

V

F

V

R

R

Q

Q

T

S

N

D

S

S

E

E

S

A

E

Q

L

L

I

L

D

D

W

W

I

I

Q

H

E

Q

A

A

F

A

L

D

Q

A

D

A

A

E

A

P

L

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

F

L

S

T

F
x
H

G

T

R

S

I

V

P

A

V

L

L

R

D

D

A

A

V

C

K

A

L

E

I

L

R

S

R

A

P

P

V

L

V

I

E
|
E

L

V

H
|
H

I
|
I

T
x
S

N

N

I

V

H

H

R

A

R
|
R

S

E

E

E

E

F

Y
x
R

R

R

H

H

S

S

T

Y

I

L

S

S

V

P

A

I

A

A

T

T

A

G

V

V

I

I

C

V

G

G

A

L

G

G

A

I

N

Q

G

G

Y

Y

L

L

A

A

I

L

R

R

active site: P9 (≠ S11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N10 (= N12), L14 (= L16), R17 (= R19), Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ F81), H99 (= H101), I100 (= I102), S101 (≠ T103), R110 (≠ Y112)

4cl0A Structure of the mycobacterium tuberculosis type ii dehydroquinase inhibited by a 3-dehydroquinic acid derivative
42% identity, 89% coverage: 7:138/148 of query aligns to 5:136/140 of 4cl0A

query
sites
4cl0A

I

V

L

I

N

N

G

G

S
x
P

N
|
N

L

L

N

G

M

R

L

L

G

G

M

R

R
|
R

E

E

P

P

H

A

L

V

Y
|
Y

G

G

S

G

T

T

L

H

K

D

D

E

-

L

-

V

-

A

-

L

I

I

E

E

R

R

N

E

C

-

L

-

A

-

L

-

A

A

D

A

A

E

L

L

K

G

F

L

D

K

C

A

V

V

F

V

R

R

Q

Q

T

S

N

D

S

S

E

E

S

A

E

Q

L

L

I

L

D

D

W

W

I

I

Q

H

E

Q

A

A

F

A

L

D

Q

A

D

A

A

E

A

P

L

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

F

L

S

T

F
x
H

G

T

R

S

I

V

P

A

V

L

L

R

D

D

A

A

V

C

K

A

L

E

I

L

R

S

R

A

P

P

V

L

V

I

E
|
E

L

V

H
|
H

I
|
I

T
x
S

N

N

I

V

H

H

R

A

R
|
R

S

E

E

E

E

F

Y
x
R

R

R

H

H

S

S

T

Y

I

L

S

S

V

P

A

I

A

A

T

T

A

G

V

V

I

I

C

V

G

G

A

L

G

G

A

I

N

Q

G

G

Y

Y

L

L

A

A

I

L

R

R

active site: P9 (≠ S11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding (2r)-2-methyl-3-dehydroquinic acid: R17 (= R19), Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ F81), H99 (= H101), I100 (= I102), S101 (≠ T103), R110 (≠ Y112)

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)
42% identity, 89% coverage: 7:138/148 of query aligns to 5:136/141 of 4kiwA

query
sites
4kiwA

I

V

L

I

N

N

G

G

S
x
P

N
|
N

L
|
L

N

G

M
x
R

L
|
L

G

G

M

R

R
|
R

E

E

P

P

H

A

L

V

Y
|
Y

G

G

S

G

T

T

L

H

K

D

D

E

-

L

-

V

-

A

-

L

I

I

E

E

R

R

N

E

C

-

L

-

A

-

L

-

A

A

D

A

A

E

L

L

K

G

F

L

D

K

C

A

V

V

F

V

R

R

Q

Q

T

S

N

D

S

S

E

E

S

A

E

Q

L

L

I

L

D

D

W

W

I

I

Q

H

E

Q

A

A

F

A

L

D

Q

A

D

A

A

E

A

P

L

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

F

L

S

T

F
x
H

G

T

R

S

I

V

P

A

V

L

L

R

D

D

A

A

V

C

K

A

L

E

I

L

R

S

R

A

P

P

V

L

V

I

E
|
E

L

V

H
|
H

I
|
I

T
x
S

N

N

I
x
V

H

H

R

A

R
|
R

S

E

E

E

E

F

Y
x
R

R

R

H

H

S

S

T

Y

I

L

S

S

V

P

A

I

A

A

T

T

A

G

V

V

I

I

C

V

G

G

A

L

G

G

A

I

N

Q

G

G

Y

Y

L

L

A

A

I

L

R

R

active site: P9 (≠ S11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding 5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid: N10 (= N12), L11 (= L13), R13 (≠ M15), L14 (= L16), Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ F81), H99 (= H101), I100 (= I102), S101 (≠ T103), V103 (≠ I105), R110 (≠ Y112)

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)
42% identity, 89% coverage: 7:138/148 of query aligns to 5:136/141 of 4kiuA

query
sites
4kiuA

I

V

L

I

N

N

G

G

S
x
P

N
|
N

L

L

N

G

M
x
R

L
|
L

G

G

M

R

R
|
R

E
|
E

P

P

H

A

L

V

Y
|
Y

G

G

S

G

T

T

L

H

K

D

D

E

-

L

-

V

-

A

-

L

I

I

E

E

R

R

N

E

C

-

L

-

A

-

L

-

A

A

D

A

A

E

L

L

K

G

F

L

D

K

C

A

V

V

F

V

R

R

Q

Q

T

S

N

D

S

S

E

E

S

A

E

Q

L

L

I

L

D

D

W

W

I

I

Q

H

E

Q

A

A

F

A

L

D

Q

A

D

A

A

E

A

P

L

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

F

L

S

T

F
x
H

G

T

R

S

I

V

P

A

V

L

L

R

D

D

A

A

V

C

K

A

L

E

I

L

R

S

R

A

P

P

V

L

V

I

E
|
E

L

V

H
|
H

I
|
I

T
x
S

N

N

I

V

H

H

R

A

R
|
R

S

E

E

E

E

F

Y
x
R

R

R

H

H

S

S

T

Y

I

L

S

S

V

P

A

I

A

A

T

T

A

G

V

V

I

I

C

V

G

G

A

L

G

G

A

I

N

Q

G

G

Y

Y

L

L

A

A

I

L

R

R

active site: P9 (≠ S11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding 5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid: N10 (= N12), R13 (≠ M15), L14 (= L16), E18 (= E20), Y22 (= Y24), G75 (≠ A77), H79 (≠ F81), H99 (= H101), I100 (= I102), S101 (≠ T103), R110 (≠ Y112)

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)
42% identity, 89% coverage: 7:138/148 of query aligns to 5:136/141 of 4ciwA

query
sites
4ciwA

I

V

L

I

N

N

G

G

S
x
P

N
|
N

L

L

N

G

M

R

L

L

G

G

M

R

R
|
R

E

E

P

P

H

A

L

V

Y
|
Y

G

G

S

G

T

T

L

H

K

D

D

E

-

L

-

V

-

A

-

L

I

I

E

E

R

R

N

E

C

-

L

-

A

-

L

-

A

A

D

A

A

E

L

L

K

G

F

L

D

K

C

A

V

V

F

V

R

R

Q

Q

T

S

N

D

S

S

E

E

S

A

E

Q

L

L

I

L

D

D

W

W

I

I

Q

H

E

Q

A

A

F

A

L

D

Q

A

D

A

A

E

A

P

L

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

F

L

S

T

F
x
H

G

T

R

S

I

V

P

A

V

L

L

R

D

D

A

A

V

C

K

A

L

E

I

L

R

S

R

A

P

P

V

L

V

I

E
|
E

L

V

H
|
H

I
|
I

T
x
S

N

N

I

V

H

H

R

A

R
|
R

S

E

E

E

E

F

Y
x
R

R

R

H

H

S

S

T

Y

I

L

S

S

V

P

A

I

A

A

T

T

A

G

V

V

I

I

C

V

G

G

A

L

G

G

A

I

N

Q

G

G

Y

Y

L

L

A

A

I

L

R

R

active site: P9 (≠ S11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid: Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ F81), H99 (= H101), I100 (= I102), S101 (≠ T103), R110 (≠ Y112)

3n87A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 3 (see paper)
42% identity, 89% coverage: 7:138/148 of query aligns to 5:136/141 of 3n87A

query
sites
3n87A

I

V

L

I

N

N

G

G

S
x
P

N
|
N

L

L

N

G

M

R

L

L

G

G

M

R

R
|
R

E

E

P

P

H

A

L

V

Y
|
Y

G

G

S

G

T

T

L

H

K

D

D

E

-

L

-

V

-

A

-

L

I

I

E

E

R

R

N

E

C

-

L

-

A

-

L

-

A

A

D

A

A

E

L

L

K

G

F

L

D

K

C

A

V

V

F

V

R

R

Q

Q

T

S

N

D

S

S

E

E

S

A

E

Q

L

L

I

L

D

D

W

W

I

I

Q

H

E

Q

A

A

F

A

L

D

Q

A

D

A

A

E

A

P

L

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

F

L

S

T

F
x
H

G

T

R

S

I

V

P

A

V

L

L

R

D

D

A

A

V

C

K

A

L

E

I

L

R

S

R

A

P

P

V

L

V

I

E
|
E

L

V

H
|
H

I
|
I

T
x
S

N

N

I

V

H

H

R

A

R
|
R

S

E

E

E

E

F

Y
x
R

R

R

H

H

S

S

T

Y

I

L

S

S

V

P

A

I

A

A

T

T

A

G

V

V

I

I

C

V

G

G

A

L

G

G

A

I

N

Q

G

G

Y

Y

L

L

A

A

I

L

R

R

active site: P9 (≠ S11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N12), Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ F81), H99 (= H101), I100 (= I102), S101 (≠ T103), R110 (≠ Y112)

3n86A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 4 (see paper)
42% identity, 89% coverage: 7:138/148 of query aligns to 5:136/141 of 3n86A

query
sites
3n86A

I

V

L

I

N

N

G

G

S
x
P

N
|
N

L

L

N

G

M
x
R

L

L

G

G

M

R

R
|
R

E
|
E

P

P

H

A

L

V

Y
|
Y

G

G

S

G

T

T

L

H

K

D

D

E

-

L

-

V

-

A

-

L

I

I

E

E

R

R

N

E

C

-

L

-

A

-

L

-

A

A

D

A

A

E

L

L

K

G

F

L

D

K

C

A

V

V

F

V

R

R

Q

Q

T

S

N

D

S

S

E

E

S

A

E

Q

L

L

I

L

D

D

W

W

I

I

Q

H

E

Q

A

A

F

A

L

D

Q

A

D

A

A

E

A

P

L

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

F

L

S

T

F
x
H

G

T

R

S

I

V

P

A

V

L

L

R

D
|
D

A

A

V

C

K

A

L
x
E

I

L

R

S

R

A

P

P

V

L

V

I

E
|
E

L

V

H
|
H

I
|
I

T
x
S

N

N

I

V

H

H

R

A

R
|
R

S

E

E

E

E

F

Y
x
R

R

R

H

H

S

S

T

Y

I

L

S

S

V

P

A

I

A

A

T

T

A

G

V

V

I

I

C

V

G

G

A

L

G

G

A

I

N

Q

G

G

Y

Y

L

L

A

A

I

L

R

R

active site: P9 (≠ S11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N12), R13 (≠ M15), E18 (= E20), Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ F81), D86 (= D88), E90 (≠ L92), H99 (= H101), I100 (= I102), S101 (≠ T103), R110 (≠ Y112)

2xb8A Structure of mycobacterium tuberculosis type ii dehydroquinase in complex with inhibitor compound (2r)-2-(4-methoxybenzyl)-3- dehydroquinic acid (see paper)
42% identity, 89% coverage: 7:138/148 of query aligns to 5:136/141 of 2xb8A

query
sites
2xb8A

I

V

L

I

N

N

G

G

S
x
P

N
|
N

L
|
L

N

G

M

R

L

L

G

G

M

R

R
|
R

E

E

P

P

H

A

L

V

Y
|
Y

G

G

S

G

T

T

L

H

K

D

D

E

-

L

-

V

-

A

-

L

I

I

E

E

R

R

N

E

C

-

L

-

A

-

L

-

A

A

D

A

A

E

L

L

K

G

F

L

D

K

C

A

V

V

F

V

R

R

Q

Q

T

S

N

D

S

S

E

E

S

A

E

Q

L

L

I

L

D

D

W

W

I

I

Q

H

E

Q

A

A

F

A

L

D

Q

A

D

A

A

E

A

P

L

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

F

L

S

T

F
x
H

G

T

R

S

I

V

P

A

V

L

L

R

D

D

A

A

V

C

K

A

L

E

I

L

R

S

R

A

P

P

V

L

V

I

E
|
E

L

V

H
|
H

I
|
I

T
x
S

N

N

I
x
V

H

H

R

A

R
|
R

S

E

E

E

E

F

Y
x
R

R

R

H

H

S

S

T

Y

I

L

S

S

V

P

A

I

A

A

T

T

A

G

V

V

I

I

C

V

G

G

A

L

G

G

A

I

N

Q

G

G

Y

Y

L

L

A

A

I

L

R

R

active site: P9 (≠ S11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (= G78), E97 (= E99), H99 (= H101), R106 (= R108)
binding (1r,2r,4s,5r)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid: N10 (= N12), L11 (= L13), Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (≠ F81), H99 (= H101), I100 (= I102), S101 (≠ T103), V103 (≠ I105), R110 (≠ Y112)

4b6oA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
42% identity, 89% coverage: 7:138/148 of query aligns to 6:137/142 of 4b6oA

query
sites
4b6oA

I

V

L

I

N

N

G

G

S
x
P

N
|
N

L

L

N

G

M

R

L

L

G

G

M

R

R
|
R

E

E

P

P

H

A

L

V

Y
|
Y

G

G

S

G

T

T

L

H

K

D

D

E

-

L

-

V

-

A

-

L

I

I

E

E

R

R

N

E

C

-

L

-

A

-

L

-

A

A

D

A

A

E

L

L

K

G

F

L

D

K

C

A

V

V

F

V

R

R

Q

Q

T

S

N

D

S

S

E

E

S

A

E

Q

L

L

I

L

D

D

W

W

I

I

Q

H

E

Q

A

A

F

A

L

D

Q

A

D

A

A

E

A

P

L

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

F

L

S

T

F
x
H

G

T

R

S

I

V

P

A

V

L

L

R

D

D

A

A

V

C

K

A

L

E

I

L

R

S

R

A

P

P

V

L

V

I

E
|
E

L

V

H
|
H

I
|
I

T
x
S

N

N

I

V

H

H

R

A

R
|
R

S

E

E

E

E

F

Y
x
R

R

R

H

H

S

S

T

Y

I

L

S

S

V

P

A

I

A

A

T

T

A

G

V

V

I

I

C

V

G

G

A

L

G

G

A

I

N

Q

G

G

Y

Y

L

L

A

A

I

L

R

R

active site: P10 (≠ S11), N11 (= N12), R18 (= R19), Y23 (= Y24), N74 (= N75), G77 (= G78), E98 (= E99), H100 (= H101), R107 (= R108)
binding (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N11 (= N12), N74 (= N75), G76 (≠ A77), G77 (= G78), H80 (≠ F81), H100 (= H101), I101 (= I102), S102 (≠ T103), R111 (≠ Y112)

3n59C Type ii dehydroquinase from mycobacterium tuberculosis complexed with 3-dehydroshikimate (see paper)
42% identity, 89% coverage: 7:138/148 of query aligns to 6:137/142 of 3n59C

query
sites
3n59C

I

V

L

I

N

N

G

G

S
x
P

N
|
N

L

L

N

G

M

R

L

L

G

G

M

R

R
|
R

E

E

P

P

H

A

L

V

Y
|
Y

G

G

S

G

T

T

L

H

K

D

D

E

-

L

-

V

-

A

-

L

I

I

E

E

R

R

N

E

C

-

L

-

A

-

L

-

A

A

D

A

A

E

L

L

K

G

F

L

D

K

C

A

V

V

F

V

R

R

Q

Q

T

S

N

D

S

S

E

E

S

A

E

Q

L

L

I

L

D

D

W

W

I

I

Q

H

E

Q

A

A

F

A

L

D

Q

A

D

A

A

E

A

P

L

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

F

L

S

T

F
x
H

G

T

R

S

I

V

P

A

V

L

L

R

D

D

A

A

V

C

K

A

L

E

I

L

R

S

R

A

P

P

V

L

V

I

E
|
E

L

V

H
|
H

I
|
I

T
x
S

N

N

I

V

H

H

R

A

R
|
R

S

E

E

E

E

F

Y
x
R

R

R

H

H

S

S

T

Y

I

L

S

S

V

P

A

I

A

A

T

T

A

G

V

V

I

I

C

V

G

G

A

L

G

G

A

I

N

Q

G

G

Y

Y

L

L

A

A

I

L

R

R

active site: P10 (≠ S11), N11 (= N12), R18 (= R19), N74 (= N75), G77 (= G78), E98 (= E99), H100 (= H101), R107 (= R108)
binding (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid: R18 (= R19), Y23 (= Y24), G76 (≠ A77), G77 (= G78), H80 (≠ F81), H100 (= H101), I101 (= I102), S102 (≠ T103), R111 (≠ Y112)

Query Sequence

>WP_013093608.1 NCBI__GCF_000092885.1:WP_013093608.1
MTRKLYILNGSNLNMLGMREPHLYGSTTLKDIERNCLALADALKFDCVFRQTNSESELID
WIQEAFLQDAALIINPAGFSFGRIPVLDAVKLIRRPVVELHITNIHRRSEEYRHSTISVA
ATAVICGAGANGYLLAIRAIDDLWGNQT

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