SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_012977283.1 NCBI__GCF_000010725.1:WP_012977283.1 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)
59% identity, 95% coverage: 2:143/149 of query aligns to 7:149/157 of P15474

query
sites
P15474

S

N

S

A

P

P

V

I

L

M

I

I

L

L

N

N

G

G

P

P

N

N

L

L

N

N

L

L

G

G

K

Q

R
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R

E

Q

P

P

H

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I

Y

Y

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G

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E

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T

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L

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A

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C

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K

T

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H

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H

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Y

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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)
59% identity, 95% coverage: 2:143/149 of query aligns to 5:147/149 of 2cjfA

query
sites
2cjfA

S

N

S

A

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M

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L

N

N

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G

P

P

N
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N

L
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L

N

N

L
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L

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G

K

Q

R
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R

E

Q

P

P

H

E

I

I

Y
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Y

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S

E

D

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T

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L

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A

D

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E

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A

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Q

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x
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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 (= L15), L19 (= L16), R22 (= R19), Y27 (= Y24), N78 (= N75), A80 (= A77), A81 (≠ G78), H84 (= H81), H105 (= H101), I106 (= I102), S107 (= S103), R116 (= R112)

2bt4A Type ii dehydroquinase inhibitor complex (see paper)
59% identity, 95% coverage: 2:143/149 of query aligns to 5:147/149 of 2bt4A

query
sites
2bt4A

S

N

S

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G

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N
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L

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R

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L

binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N15 (= N12), L18 (= L15), R22 (= R19), Y27 (= Y24), N78 (= N75), A80 (= A77), A81 (≠ G78), H84 (= H81), H105 (= H101), I106 (= I102), S107 (= S103), R116 (= R112)

1gu1A Crystal structure of type ii dehydroquinase from streptomyces coelicolor complexed with 2,3-anhydro-quinic acid (see paper)
59% identity, 95% coverage: 2:143/149 of query aligns to 5:147/149 of 1gu1A

query
sites
1gu1A

S

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S

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L

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x
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active site: P14 (= P11), 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 (= H81), H105 (= H101), I106 (= I102), S107 (= S103), R116 (= R112)
binding glycerol: N15 (= N12), L16 (= L13), L19 (= L16), Y27 (= Y24)

1v1jA Crystal structure of type ii dehydroquintae dehydratase from streptomyces coelicolor in complex with 3-fluoro (see paper)
59% identity, 95% coverage: 2:143/149 of query aligns to 6:148/150 of 1v1jA

query
sites
1v1jA

S

N

S

A

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M

I

I

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L

N

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N

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active site: P15 (= P11), 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 (= H81), H106 (= H101), I107 (= I102), S108 (= S103), R117 (= R112)

1gtzA Structure of streptomyces coelicolor type ii dehydroquinase r23a mutant in complex with dehydroshikimate (see paper)
59% identity, 95% coverage: 2:143/149 of query aligns to 5:147/149 of 1gtzA

query
sites
1gtzA

S

N

S

A

P

P

V

I

L

M

I

I

L

L

N

N

G

G

P
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P

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L

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G

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x
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L

active site: P14 (= P11), 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 (= H81), H105 (= H101), I106 (= I102), S107 (= S103), R116 (= R112)

8idrC Crystal structure of apo-form of dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
58% identity, 93% coverage: 5:143/149 of query aligns to 4:142/147 of 8idrC

query
sites
8idrC

V

I

L

L

I

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L

L

N

N

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L

N

N

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M

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L

G

G

K

K

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R

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N
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x
G

G

G

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H

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K

A

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H

I
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S

N

N

I

P

H

H

R

A

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E

F

F

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H

H

F

H

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S

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A

A

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F

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R

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M

L

A

A

R

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L

L

binding citrate anion: N74 (= N75), G76 (≠ A77), H100 (= H101), I101 (= I102), S102 (= S103)

8iduA Crystal structure of substrate bound-form dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
58% identity, 93% coverage: 5:143/149 of query aligns to 4:142/145 of 8iduA

query
sites
8iduA

V

I

L

L

I

L

L

L

N

N

G

G

P

P

N

N

L

L

N

N

L

M

L

L

G

G

K

K

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x
G

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T

H
|
H

T

T

S

S

V

V

S

A

L

L

M

L

D

D

A

A

L

V

S

K

A

A

C

S

A

E

F

L

P

P

I

T

L

V

E

E

V

V

H
|
H

I
|
I

S
|
S

N

N

I

P

H

H

R

A

R

R

E

E

F

F

R
|
R

H

H

F

H

S

S

Y

Y

V

I

S

S

R

L

V

A

A

A

A

V

G

S

V

V

I

I

C

A

G

G

F

A

G

G

T

I

Q

Q

G

G

Y

Y

A

R

L

F

A

A

V

V

Q

D

R

I

M

L

A

A

R

N

L

L

binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: Y23 (= Y24), N74 (= N75), G76 (≠ A77), G77 (= G78), H80 (= H81), H100 (= H101), I101 (= I102), S102 (= S103), R111 (= R112)

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: 3:137/149 of query aligns to 1:136/145 of 5ydbA

query
sites
5ydbA

S

S

P

T

V

I

L

L

I

V

L

I

N

H

G

G

P
|
P

N
|
N

L

L

N

N

L

L

G

G

K

K

R
|
R

E

E

P

P

H

E

I

V

Y
|
Y

G

G

H

H

E

L

T

T

L

L

A

D

D

N

V

I

E

N

A

R

D

Q

C

L

R

I

R

A

T

Q

A

A

E

E

T

Q

L

A

G

S

L

I

V

T

L

L

E

D

F

T

R

F

Q

Q

S

S

N

N

A

W

E

E

H

G

V

A

L

I

I

V

D

D

W

R

I

I

H

H

E

Q

A

A

R

Q

E

T

T

E

A

G

A

V

G

K

L

L

I

I

-

I

N
|
N

P

P

A
|
A

G
x
A

L

L

S

T

H
|
H

T

T

S

S

V

V

S

A

L

L

M

R

D

D

A

A

L

L

S

L

A

G

C

V

A

A

F

I

P

P

I

F

L

I

E
|
E

V

V

H
|
H

I
x
L

S
|
S

N

N

I

V

H

H

R

A

R
|
R

E

E

E

A

F

F

R
|
R

H

H

F

H

S

S

Y

Y

V

L

S

S

R

D

V

K

A

A

A

I

G

G

V

V

I

I

C

C

G

G

F

L

G

G

T

A

Q

K

G

G

Y

Y

A

S

L

F

A

A

V

L

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N74 (= N75), A77 (≠ G78), E98 (= E99), H100 (= H101), R107 (= R108)
binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: N74 (= N75), A76 (= A77), A77 (≠ G78), H80 (= H81), H100 (= H101), L101 (≠ I102), S102 (= S103), R111 (= R112)

5b6pB Structure of the dodecameric type-ii dehydrogenate dehydratase from acinetobacter baumannii at 2.00 a resolution (see paper)
52% identity, 91% coverage: 3:137/149 of query aligns to 1:136/145 of 5b6pB

query
sites
5b6pB

S

S

P

T

V

I

L

L

I

V

L

I

N

H

G

G

P
|
P

N
|
N

L

L

N

N

L

L

G

G

K

K

R
|
R

E

E

P

P

H

E

I

V

Y
|
Y

G

G

H

H

E

L

T

T

L

L

A

D

D

N

V

I

E

N

A

R

D

Q

C

L

R

I

R

A

T

Q

A

A

E

E

T

Q

L

A

G

S

L

I

V

T

L

L

E

D

F

T

R

F

Q

Q

S

S

N

N

A

W

E

E

H

G

V

A

L

I

I

V

D

D

W

R

I

I

H

H

E

Q

A

A

R

Q

E

T

T

E

A

G

A

V

G

K

L

L

I

I

-

I

N
|
N

P

P

A

A

G
x
A

L

L

S

T

H

H

T

T

S

S

V

V

S

A

L

L

M

R

D

D

A

A

L

L

S

L

A

G

C

V

A

A

F

I

P

P

I

F

L

I

E
|
E

V

V

H
|
H

I
x
L

S
|
S

N

N

I

V

H

H

R

A

R
|
R

E

E

E

A

F

F

R

R

H

H

F

H

S

S

Y

Y

V

L

S

S

R

D

V

K

A

A

A

I

G

G

V

V

I

I

C

C

G

G

F

L

G

G

T

A

Q

K

G

G

Y

Y

A

S

L

F

A

A

V

L

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N74 (= N75), A77 (≠ G78), E98 (= E99), H100 (= H101), R107 (= R108)
binding sulfate ion: N74 (= N75), H100 (= H101), L101 (≠ I102), S102 (= S103)

4cl0A Structure of the mycobacterium tuberculosis type ii dehydroquinase inhibited by a 3-dehydroquinic acid derivative
51% identity, 92% coverage: 5:141/149 of query aligns to 3:139/140 of 4cl0A

query
sites
4cl0A

V

V

L

N

I

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

E

E

P

P

H

A

I

V

Y
|
Y

G

G

H

G

E

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

D

L

C

I

R

E

R

R

T

E

A

A

E

A

T

E

L

L

G

G

L

L

V

K

L

A

E

V

F

V

R

R

Q

Q

S

S

N

D

A

S

E

E

H

A

V

Q

L

L

I

L

D

D

W

W

I

I

H

H

E

Q

A

A

R

A

E

D

T

A

A

A

A

E

G

P

L

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

L

L

S

T

H
|
H

T

T

S

S

V

V

S

A

L

L

M

R

D

D

A

A

L

C

S

A

A

E

C

L

A

S

F

A

P

P

I

L

L

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

I

V

H

H

R

A

R
|
R

E

E

F

F

R
|
R

H

R

F

H

S

S

Y

Y

V

L

S

S

R

P

V

I

A

A

A

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

T

I

Q

Q

G

G

Y

Y

A

L

L

L

A

A

V

L

Q

R

R

Y

M

L

A

A

active site: P9 (= P11), 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 (= H81), H99 (= H101), I100 (= I102), S101 (= S103), R110 (= R112)

4b6pA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-perfluorobenzyl-3-dehydroquinic acid (see paper)
51% identity, 92% coverage: 5:141/149 of query aligns to 3:139/142 of 4b6pA

query
sites
4b6pA

V

V

L

N

I

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

E

E

P

P

H

A

I

V

Y
|
Y

G

G

H

G

E

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

D

L

C

I

R

E

R

R

T

E

A

A

E

A

T

E

L

L

G

G

L

L

V

K

L

A

E

V

F

V

R

R

Q

Q

S

S

N

D

A

S

E

E

H

A

V

Q

L

L

I

L

D

D

W

W

I

I

H

H

E

Q

A

A

R

A

E

D

T

A

A

A

A

E

G

P

L

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

L

L

S

T

H
|
H

T

T

S

S

V

V

S

A

L

L

M

R

D

D

A

A

L

C

S

A

A

E

C

L

A

S

F

A

P

P

I

L

L

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

I

V

H

H

R

A

R
|
R

E

E

F

F

R
|
R

H

R

F

H

S

S

Y

Y

V

L

S

S

R

P

V

I

A

A

A

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

T

I

Q

Q

G

G

Y

Y

A

L

L

L

A

A

V

L

Q

R

R

Y

M

L

A

A

active site: P9 (= P11), 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 (= H81), H99 (= H101), I100 (= I102), S101 (= S103), R110 (= R112)

4b6oA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
51% identity, 92% coverage: 5:141/149 of query aligns to 4:140/142 of 4b6oA

query
sites
4b6oA

V

V

L

N

I

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

E

E

P

P

H

A

I

V

Y
|
Y

G

G

H

G

E

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

D

L

C

I

R

E

R

R

T

E

A

A

E

A

T

E

L

L

G

G

L

L

V

K

L

A

E

V

F

V

R

R

Q

Q

S

S

N

D

A

S

E

E

H

A

V

Q

L

L

I

L

D

D

W

W

I

I

H

H

E

Q

A

A

R

A

E

D

T

A

A

A

A

E

G

P

L

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

L

L

S

T

H
|
H

T

T

S

S

V

V

S

A

L

L

M

R

D

D

A

A

L

C

S

A

A

E

C

L

A

S

F

A

P

P

I

L

L

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

I

V

H

H

R

A

R
|
R

E

E

F

F

R
|
R

H

R

F

H

S

S

Y

Y

V

L

S

S

R

P

V

I

A

A

A

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

T

I

Q

Q

G

G

Y

Y

A

L

L

L

A

A

V

L

Q

R

R

Y

M

L

A

A

active site: P10 (= P11), 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 (= H81), H100 (= H101), I101 (= I102), S102 (= S103), R111 (= R112)

3n8kM Type ii dehydroquinase from mycobacterium tuberculosis complexed with citrazinic acid (see paper)
51% identity, 92% coverage: 5:141/149 of query aligns to 12:148/151 of 3n8kM

query
sites
3n8kM

V

V

L

N

I

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

E

E

P

P

H

A

I

V

Y
|
Y

G

G

H

G

E

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

D

L

C

I

R

E

R

R

T

E

A

A

E

A

T

E

L

L

G

G

L

L

V

K

L

A

E

V

F

V

R

R

Q

Q

S

S

N

D

A

S

E

E

H

A

V

Q

L

L

I

L

D

D

W

W

I

I

H

H

E

Q

A

A

R

A

E

D

T

A

A

A

A

E

G

P

L

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

L

L

S

T

H
|
H

T

T

S

S

V

V

S

A

L

L

M

R

D

D

A

A

L

C

S

A

A

E

C

L

A

S

F

A

P

P

I

L

L

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

I

V

H

H

R

A

R
|
R

E

E

F

F

R
|
R

H

R

F

H

S

S

Y

Y

V

L

S

S

R

P

V

I

A

A

A

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

T

I

Q

Q

G

G

Y

Y

A

L

L

L

A

A

V

L

Q

R

R

Y

M

L

A

A

active site: P18 (= P11), 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 (= H81), H108 (= H101), I109 (= I102), S110 (= S103), R119 (= R112)

3n59C Type ii dehydroquinase from mycobacterium tuberculosis complexed with 3-dehydroshikimate (see paper)
51% identity, 92% coverage: 5:141/149 of query aligns to 4:140/142 of 3n59C

query
sites
3n59C

V

V

L

N

I

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

E

E

P

P

H

A

I

V

Y
|
Y

G

G

H

G

E

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

D

L

C

I

R

E

R

R

T

E

A

A

E

A

T

E

L

L

G

G

L

L

V

K

L

A

E

V

F

V

R

R

Q

Q

S

S

N

D

A

S

E

E

H

A

V

Q

L

L

I

L

D

D

W

W

I

I

H

H

E

Q

A

A

R

A

E

D

T

A

A

A

A

E

G

P

L

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

L

L

S

T

H
|
H

T

T

S

S

V

V

S

A

L

L

M

R

D

D

A

A

L

C

S

A

A

E

C

L

A

S

F

A

P

P

I

L

L

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

I

V

H

H

R

A

R
|
R

E

E

F

F

R
|
R

H

R

F

H

S

S

Y

Y

V

L

S

S

R

P

V

I

A

A

A

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

T

I

Q

Q

G

G

Y

Y

A

L

L

L

A

A

V

L

Q

R

R

Y

M

L

A

A

active site: P10 (= P11), 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 (= H81), H100 (= H101), I101 (= I102), S102 (= S103), R111 (= R112)

3n76A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with compound 5 (see paper)
51% identity, 92% coverage: 5:141/149 of query aligns to 4:140/143 of 3n76A

query
sites
3n76A

V

V

L

N

I

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

E

E

P

P

H

A

I

V

Y
|
Y

G

G

H

G

E

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

D

L

C

I

R

E

R

R

T

E

A

A

E

A

T

E

L

L

G

G

L

L

V

K

L

A

E

V

F

V

R

R

Q

Q

S

S

N

D

A

S

E

E

H

A

V

Q

L

L

I

L

D

D

W

W

I

I

H

H

E

Q

A

A

R

A

E

D

T

A

A

A

A

E

G

P

L

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

L

L

S

T

H
|
H

T

T

S

S

V

V

S

A

L

L

M

R

D

D

A

A

L

C

S

A

A

E

C

L

A

S

F

A

P

P

I

L

L

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

I

V

H

H

R

A

R
|
R

E

E

F

F

R
|
R

H

R

F

H

S

S

Y

Y

V

L

S

S

R

P

V

I

A

A

A

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

T

I

Q

Q

G

G

Y

Y

A

L

L

L

A

A

V

L

Q

R

R

Y

M

L

A

A

active site: P10 (= P11), 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 (≠ L15), R18 (= R19), Y23 (= Y24), N74 (= N75), G76 (≠ A77), G77 (= G78), H80 (= H81), H100 (= H101), I101 (= I102), S102 (= S103), R111 (= R112)

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)
51% identity, 92% coverage: 5:141/149 of query aligns to 3:139/141 of 4kiwA

query
sites
4kiwA

V

V

L

N

I

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

E

E

P

P

H

A

I

V

Y
|
Y

G

G

H

G

E

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

D

L

C

I

R

E

R

R

T

E

A

A

E

A

T

E

L

L

G

G

L

L

V

K

L

A

E

V

F

V

R

R

Q

Q

S

S

N

D

A

S

E

E

H

A

V

Q

L

L

I

L

D

D

W

W

I

I

H

H

E

Q

A

A

R

A

E

D

T

A

A

A

A

E

G

P

L

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

L

L

S

T

H
|
H

T

T

S

S

V

V

S

A

L

L

M

R

D

D

A

A

L

C

S

A

A

E

C

L

A

S

F

A

P

P

I

L

L

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

I
x
V

H

H

R

A

R
|
R

E

E

F

F

R
|
R

H

R

F

H

S

S

Y

Y

V

L

S

S

R

P

V

I

A

A

A

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

T

I

Q

Q

G

G

Y

Y

A

L

L

L

A

A

V

L

Q

R

R

Y

M

L

A

A

active site: P9 (= P11), 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 (≠ L15), L14 (= L16), Y22 (= Y24), N73 (= N75), G75 (≠ A77), G76 (= G78), H79 (= H81), H99 (= H101), I100 (= I102), S101 (= S103), V103 (≠ I105), R110 (= R112)

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)
51% identity, 92% coverage: 5:141/149 of query aligns to 3:139/141 of 4kiuA

query
sites
4kiuA

V

V

L

N

I

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

E
|
E

P

P

H

A

I

V

Y
|
Y

G

G

H

G

E

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

D

L

C

I

R

E

R

R

T

E

A

A

E

A

T

E

L

L

G

G

L

L

V

K

L

A

E

V

F

V

R

R

Q

Q

S

S

N

D

A

S

E

E

H

A

V

Q

L

L

I

L

D

D

W

W

I

I

H

H

E

Q

A

A

R

A

E

D

T

A

A

A

A

E

G

P

L

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

L

L

S

T

H
|
H

T

T

S

S

V

V

S

A

L

L

M

R

D

D

A

A

L

C

S

A

A

E

C

L

A

S

F

A

P

P

I

L

L

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

I

V

H

H

R

A

R
|
R

E

E

F

F

R
|
R

H

R

F

H

S

S

Y

Y

V

L

S

S

R

P

V

I

A

A

A

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

T

I

Q

Q

G

G

Y

Y

A

L

L

L

A

A

V

L

Q

R

R

Y

M

L

A

A

active site: P9 (= P11), 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 (≠ L15), L14 (= L16), E18 (= E20), Y22 (= Y24), G75 (≠ A77), H79 (= H81), H99 (= H101), I100 (= I102), S101 (= S103), R110 (= R112)

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)
51% identity, 92% coverage: 5:141/149 of query aligns to 3:139/141 of 4ciwA

query
sites
4ciwA

V

V

L

N

I

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

E

E

P

P

H

A

I

V

Y
|
Y

G

G

H

G

E

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

D

L

C

I

R

E

R

R

T

E

A

A

E

A

T

E

L

L

G

G

L

L

V

K

L

A

E

V

F

V

R

R

Q

Q

S

S

N

D

A

S

E

E

H

A

V

Q

L

L

I

L

D

D

W

W

I

I

H

H

E

Q

A

A

R

A

E

D

T

A

A

A

A

E

G

P

L

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

L

L

S

T

H
|
H

T

T

S

S

V

V

S

A

L

L

M

R

D

D

A

A

L

C

S

A

A

E

C

L

A

S

F

A

P

P

I

L

L

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

I

V

H

H

R

A

R
|
R

E

E

F

F

R
|
R

H

R

F

H

S

S

Y

Y

V

L

S

S

R

P

V

I

A

A

A

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

T

I

Q

Q

G

G

Y

Y

A

L

L

L

A

A

V

L

Q

R

R

Y

M

L

A

A

active site: P9 (= P11), 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 (= H81), H99 (= H101), I100 (= I102), S101 (= S103), R110 (= R112)

3n87A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 3 (see paper)
51% identity, 92% coverage: 5:141/149 of query aligns to 3:139/141 of 3n87A

query
sites
3n87A

V

V

L

N

I

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

E

E

P

P

H

A

I

V

Y
|
Y

G

G

H

G

E

T

T

T

L

H

A

D

D

E

V

L

E

V

A

A

D

L

C

I

R

E

R

R

T

E

A

A

E

A

T

E

L

L

G

G

L

L

V

K

L

A

E

V

F

V

R

R

Q

Q

S

S

N

D

A

S

E

E

H

A

V

Q

L

L

I

L

D

D

W

W

I

I

H

H

E

Q

A

A

R

A

E

D

T

A

A

A

A

E

G

P

L

V

I

I

I

L

N
|
N

P

A

A
x
G

G
|
G

L

L

S

T

H
|
H

T

T

S

S

V

V

S

A

L

L

M

R

D

D

A

A

L

C

S

A

A

E

C

L

A

S

F

A

P

P

I

L

L

I

E
|
E

V

V

H
|
H

I
|
I

S
|
S

N

N

I

V

H

H

R

A

R
|
R

E

E

F

F

R
|
R

H

R

F

H

S

S

Y

Y

V

L

S

S

R

P

V

I

A

A

A

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

T

I

Q

Q

G

G

Y

Y

A

L

L

L

A

A

V

L

Q

R

R

Y

M

L

A

A

active site: P9 (= P11), 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 (= H81), H99 (= H101), I100 (= I102), S101 (= S103), R110 (= R112)

Query Sequence

>WP_012977283.1 NCBI__GCF_000010725.1:WP_012977283.1
MSSPVLILNGPNLNLLGKREPHIYGHETLADVEADCRRTAETLGLVLEFRQSNAEHVLID
WIHEARETAAGLIINPAGLSHTSVSLMDALSACAFPILEVHISNIHRREEFRHFSYVSRV
AAGVICGFGTQGYALAVQRMARLLESAAQ

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