SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing 199703 FitnessBrowser__MR1:199703 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)

5ydbA Crystal structure of the complex of type ii dehydroquinate dehydratase from acinetobacter baumannii with dehydroquinic acid at 1.76 angstrom resolution
65% identity, 95% coverage: 5:143/146 of query aligns to 3:144/145 of 5ydbA

query
sites
5ydbA

V

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L

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I

N

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P
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P

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N

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E

-

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L

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S

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Q

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N74 (= N73), A77 (= A76), E98 (= E97), H100 (= H99), R107 (= R106)
binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: N74 (= N73), A76 (= A75), A77 (= A76), H80 (= H79), H100 (= H99), L101 (= L100), S102 (= S101), R111 (= R110)

5b6pB Structure of the dodecameric type-ii dehydrogenate dehydratase from acinetobacter baumannii at 2.00 a resolution (see paper)
65% identity, 95% coverage: 5:143/146 of query aligns to 3:144/145 of 5b6pB

query
sites
5b6pB

V

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P

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active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N74 (= N73), A77 (= A76), E98 (= E97), H100 (= H99), R107 (= R106)
binding sulfate ion: N74 (= N73), H100 (= H99), L101 (= L100), S102 (= S101)

8idrC Crystal structure of apo-form of dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
53% identity, 96% coverage: 4:143/146 of query aligns to 3:146/147 of 8idrC

query
sites
8idrC

K

K

V

I

L

L

I

L

N

N

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G

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P

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G

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S

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E

binding citrate anion: N74 (= N73), G76 (≠ A75), H100 (= H99), I101 (≠ L100), S102 (= S101)

8iduA Crystal structure of substrate bound-form dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
53% identity, 95% coverage: 4:142/146 of query aligns to 3:145/145 of 8iduA

query
sites
8iduA

K

K

V

I

L

L

I

L

N

N

G

G

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P

N

N

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L

N

N

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M

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K

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G

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E

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A

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S

N

N

A

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G

E

E

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C

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R

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L

binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: Y23 (= Y24), N74 (= N73), G76 (≠ A75), G77 (≠ A76), H80 (= H79), H100 (= H99), I101 (≠ L100), S102 (= S101), R111 (= R110)

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)
52% identity, 92% coverage: 2:135/146 of query aligns to 7:143/157 of P15474

query
sites
P15474

N

N

H

A

K

P

V

I

L

M

L

I

I

L

N

N

G

G

P

P

N

N

L

L

N

N

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L

G

G

R

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R
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R

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P

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Y

Y

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D

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A

A

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D

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A

A

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C

N

V

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K

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A

A

A

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A

A

A

H

G

G

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G

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I

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Q

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S

N

N

A

H

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E

F

G

E

E

L

L

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N

D

A

W

I

I

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H

A

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A

A

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N

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C

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G

I

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P

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D

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N

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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)
52% identity, 92% coverage: 2:135/146 of query aligns to 5:141/149 of 2cjfA

query
sites
2cjfA

N

N

H

A

K

P

V

I

L

M

L

I

I

L

N

N

G

G

P

P

N
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N

L
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L

N

N

L
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L

G

G

R

Q

R
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R

E

Q

P

P

S

E

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I

Y
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Y

G

G

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S

Q

D

T

T

L

L

A

A

D

D

I

V

V

E

A

A

Q

L

L

C

N

V

E

K

Q

A

A

A

Q

A

A

A

A

H

G

G

V

G

Q

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V

E

D

H

F

I

R

Q

Q

S

S

N

N

A

H

E

E

F

G

E

E

L

L

I

V

N

D

A

W

I

I

H

H

A

-

T

-

D

E

A

A

Q

R

M

L

-

N

-

H

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C

-

G

I

I

I

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I

I

N
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N

P

P

A
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A

F

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H
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H

T

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S

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V

A

A

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D

A

A

L

L

L

N

G

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C

D

D

-

G

I

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F

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E

E

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H
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H

L
x
I

S
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S

N

N

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H

A

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E

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F

R
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R

H

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S

S

Y

Y

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S

D

Q

K

R

A

A

I

D

G

G

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V

I

V

C

A

G

G

F

C

G

G

A

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Q

Q

G

G

Y

Y

E

V

F

F

A

G

L

V

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 (= N73), A80 (= A75), A81 (= A76), H84 (= H79), H105 (= H99), I106 (≠ L100), S107 (= S101), R116 (= R110)

2bt4A Type ii dehydroquinase inhibitor complex (see paper)
52% identity, 92% coverage: 2:135/146 of query aligns to 5:141/149 of 2bt4A

query
sites
2bt4A

N

N

H

A

K

P

V

I

L

M

L

I

I

L

N

N

G

G

P

P

N
|
N

L

L

N

N

L
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L

L

L

G

G

R

Q

R
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R

E

Q

P

P

S

E

V

I

Y
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Y

G

G

H

S

Q

D

T

T

L

L

A

A

D

D

I

V

V

E

A

A

Q

L

L

C

N

V

E

K

Q

A

A

A

Q

A

A

A

A

H

G

G

V

G

Q

T

L

V

E

D

H

F

I

R

Q

Q

S

S

N

N

A

H

E

E

F

G

E

E

L

L

I

V

N

D

A

W

I

I

H

H

A

-

T

-

D

E

A

A

Q

R

M

L

-

N

-

H

-

C

-

G

I

I

I

V

I

I

N
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N

P

P

A
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A

F

Y

T

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H
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H

T

T

S

S

V

V

A

A

L

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D

A

A

L

L

L

N

G

T

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C

D

D

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G

I

L

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P

F

V

Y

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E

E

V

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H
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H

L
x
I

S
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S

N

N

V

I

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H

A

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R

E

E

P

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R
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R

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Y

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A

A

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G

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C

G

G

A

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Q

G

G

Y

Y

E

V

F

F

A

G

L

V

binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N15 (= N12), L18 (= L15), R22 (= R19), Y27 (= Y24), N78 (= N73), A80 (= A75), A81 (= A76), H84 (= H79), H105 (= H99), I106 (≠ L100), S107 (= S101), R116 (= R110)

1gu1A Crystal structure of type ii dehydroquinase from streptomyces coelicolor complexed with 2,3-anhydro-quinic acid (see paper)
52% identity, 92% coverage: 2:135/146 of query aligns to 5:141/149 of 1gu1A

query
sites
1gu1A

N

N

H

A

K

P

V

I

L

M

L

I

I

L

N

N

G

G

P
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P

N
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N

L
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L

N

N

L

L

L
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L

G

G

R

Q

R
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R

E

Q

P

P

S

E

V

I

Y
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Y

G

G

H

S

Q

D

T

T

L

L

A

A

D

D

I

V

V

E

A

A

Q

L

L

C

N

V

E

K

Q

A

A

A

Q

A

A

A

A

H

G

G

V

G

Q

T

L

V

E

D

H

F

I

R

Q

Q

S

S

N

N

A

H

E

E

F

G

E

E

L

L

I

V

N

D

A

W

I

I

H

H

A

-

T

-

D

E

A

A

Q

R

M

L

-

N

-

H

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C

-

G

I

I

I

V

I

I

N
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N

P

P

A
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A

F

Y

T

S

H
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H

T

T

S

S

V

V

A

A

L

I

R

L

D

D

A

A

L

L

L

N

G

T

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C

D

D

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G

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L

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P

F

V

Y

V

E
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E

V

V

H
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H

L
x
I

S
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S

N

N

V

I

H

H

A

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R
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R

E

E

P

P

F

F

R
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R

H

H

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Y

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A

A

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V

I

V

C

A

G

G

F

C

G

G

A

V

Q

Q

G

G

Y

Y

E

V

F

F

A

G

L

V

active site: P14 (= P11), N15 (= N12), R22 (= R19), Y27 (= Y24), N78 (= N73), A81 (= A76), E103 (= E97), H105 (= H99), R112 (= R106)
binding 2,3 -anhydro-quinic acid: Y27 (= Y24), N78 (= N73), A80 (= A75), A81 (= A76), H84 (= H79), H105 (= H99), I106 (≠ L100), S107 (= S101), R116 (= R110)
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)
52% identity, 92% coverage: 2:135/146 of query aligns to 6:142/150 of 1v1jA

query
sites
1v1jA

N

N

H

A

K

P

V

I

L

M

L

I

I

L

N

N

G

G

P
|
P

N
|
N

L

L

N

N

L

L

G

G

R

Q

R
|
R

E

Q

P

P

S

E

V

I

Y
|
Y

G

G

H

S

Q

D

T

T

L

L

A

A

D

D

I

V

V

E

A

A

Q

L

L

C

N

V

E

K

Q

A

A

A

Q

A

A

A

A

H

G

G

V

G

Q

T

L

V

E

D

H

F

I

R

Q

Q

S

S

N

N

A

H

E

E

F

G

E

E

L

L

I

V

N

D

A

W

I

I

H

H

A

-

T

-

D

E

A

A

Q

R

M

L

-

N

-

H

-

C

-

G

I

I

I

V

I

I

N
|
N

P

P

A
|
A

F

Y

T

S

H
|
H

T

T

S

S

V

V

A

A

L

I

R

L

D

D

A

A

L

L

L

N

G

T

V

C

D

D

-

G

I

L

P

P

F

V

Y

V

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V

I

H

H

A

Q

R
|
R

E

E

P

P

F

F

R
|
R

H

H

S

S

Y

Y

L

V

S

S

D

Q

K

R

A

A

I

D

G

G

V

V

I

V

C

A

G

G

F

C

G

G

A

V

Q

Q

G

G

Y

Y

E

V

F

F

A

G

L

V

active site: P15 (= P11), N16 (= N12), R23 (= R19), Y28 (= Y24), N79 (= N73), A82 (= A76), E104 (= E97), H106 (= H99), R113 (= R106)
binding 2-anhydro-3-fluoro-quinic acid: Y28 (= Y24), N79 (= N73), A81 (= A75), A82 (= A76), H85 (= H79), H106 (= H99), I107 (≠ L100), S108 (= S101), R117 (= R110)

1gtzA Structure of streptomyces coelicolor type ii dehydroquinase r23a mutant in complex with dehydroshikimate (see paper)
51% identity, 92% coverage: 2:135/146 of query aligns to 5:141/149 of 1gtzA

query
sites
1gtzA

N

N

H

A

K

P

V

I

L

M

L

I

I

L

N

N

G

G

P
|
P

N
|
N

L

L

N

N

L

L

G

G

R

Q

R
x
A

E

Q

P

P

S

E

V

I

Y
|
Y

G

G

H

S

Q

D

T

T

L

L

A

A

D

D

I

V

V

E

A

A

Q

L

L

C

N

V

E

K

Q

A

A

A

Q

A

A

A

A

H

G

G

V

G

Q

T

L

V

E

D

H

F

I

R

Q

Q

S

S

N

N

A

H

E

E

F

G

E

E

L

L

I

V

N

D

A

W

I

I

H

H

A

-

T

-

D

E

A

A

Q

R

M

L

-

N

-

H

-

C

-

G

I

I

I

V

I

I

N
|
N

P

P

A
|
A

F

Y

T

S

H
|
H

T

T

S

S

V

V

A

A

L

I

R

L

D

D

A

A

L

L

L

N

G

T

V

C

D

D

-

G

I

L

P

P

F

V

Y

V

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V

I

H

H

A

Q

R
|
R

E

E

P

P

F

F

R
|
R

H

H

S

S

Y

Y

L

V

S

S

D

Q

K

R

A

A

I

D

G

G

V

V

I

V

C

A

G

G

F

C

G

G

A

V

Q

Q

G

G

Y

Y

E

V

F

F

A

G

L

V

active site: P14 (= P11), N15 (= N12), A22 (≠ R19), Y27 (= Y24), N78 (= N73), A81 (= A76), E103 (= E97), H105 (= H99), R112 (= R106)
binding 3-dehydroshikimate: Y27 (= Y24), A80 (= A75), A81 (= A76), H84 (= H79), H105 (= H99), I106 (≠ L100), S107 (= S101), R116 (= R110)

4cl0A Structure of the mycobacterium tuberculosis type ii dehydroquinase inhibited by a 3-dehydroquinic acid derivative
53% identity, 88% coverage: 7:135/146 of query aligns to 5:135/140 of 4cl0A

query
sites
4cl0A

L

V

I

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

R

R

R
|
R

E

E

P

P

S

A

V

V

Y
|
Y

G

G

H

G

Q

T

T

T

L

H

A

D

D

E

I

L

V

V

A

A

Q

L

L

I

N

E

E

R

Q

E

A

A

Q

A

A

E

A

L

G

G

V

L

Q

K

L

A

E

V

H

V

I

R

Q

Q

S

S

N

D

A

S

E

E

F

A

E

Q

L

L

I

L

N

D

A

W

I

I

H

H

-

Q

-

A

A

A

T

D

D

A

A

A

Q

E

M

P

I

V

I

I

I

L

N
|
N

P

A

A
x
G

F

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

R

R

D

D

A

A

L

C

L

A

G

E

V

L

D

S

I

A

P

P

F

L

Y

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V

V

H

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

L

L

S

S

D

P

K

I

A

A

I

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

A

I

Q

Q

G

G

Y

Y

E

L

F

L

A

A

L

L

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N73), G76 (≠ A76), E97 (= E97), H99 (= H99), R106 (= R106)
binding (2r)-2-methyl-3-dehydroquinic acid: R17 (= R19), Y22 (= Y24), N73 (= N73), G75 (≠ A75), G76 (≠ A76), H79 (= H79), H99 (= H99), I100 (≠ L100), S101 (= S101), R110 (= R110)

4b6pA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-perfluorobenzyl-3-dehydroquinic acid (see paper)
53% identity, 88% coverage: 7:135/146 of query aligns to 5:135/142 of 4b6pA

query
sites
4b6pA

L

V

I

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L
|
L

G

G

R

R

R
|
R

E

E

P

P

S

A

V

V

Y
|
Y

G

G

H

G

Q

T

T

T

L

H

A

D

D

E

I

L

V

V

A

A

Q

L

L

I

N

E

E

R

Q

E

A

A

Q

A

A

E

A

L

G

G

V

L

Q

K

L

A

E

V

H

V

I

R

Q

Q

S

S

N

D

A

S

E

E

F

A

E

Q

L

L

I

L

N

D

A

W

I

I

H

H

-

Q

-

A

A

A

T

D

D

A

A

A

Q

E

M

P

I

V

I

I

I

L

N
|
N

P

A

A
x
G

F

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

R

R

D

D

A

A

L

C

L

A

G

E

V

L

D

S

I

A

P

P

F

L

Y

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V

V

H

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

L

L

S

S

D

P

K

I

A

A

I

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

A

I

Q

Q

G

G

Y

Y

E

L

F

L

A

A

L

L

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N73), G76 (≠ A76), E97 (= E97), H99 (= H99), R106 (= R106)
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 (= N73), G75 (≠ A75), G76 (≠ A76), H79 (= H79), H99 (= H99), I100 (≠ L100), S101 (= S101), R110 (= R110)

3n76A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with compound 5 (see paper)
53% identity, 88% coverage: 7:135/146 of query aligns to 6:136/143 of 3n76A

query
sites
3n76A

L

V

I

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L
x
R

L

L

G

G

R

R

R
|
R

E

E

P

P

S

A

V

V

Y
|
Y

G

G

H

G

Q

T

T

T

L

H

A

D

D

E

I

L

V

V

A

A

Q

L

L

I

N

E

E

R

Q

E

A

A

Q

A

A

E

A

L

G

G

V

L

Q

K

L

A

E

V

H

V

I

R

Q

Q

S

S

N

D

A

S

E

E

F

A

E

Q

L

L

I

L

N

D

A

W

I

I

H

H

-

Q

-

A

A

A

T

D

D

A

A

A

Q

E

M

P

I

V

I

I

I

L

N
|
N

P

A

A
x
G

F

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

R

R

D

D

A

A

L

C

L

A

G

E

V

L

D

S

I

A

P

P

F

L

Y

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V

V

H

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

L

L

S

S

D

P

K

I

A

A

I

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

A

I

Q

Q

G

G

Y

Y

E

L

F

L

A

A

L

L

active site: P10 (= P11), N11 (= N12), R18 (= R19), Y23 (= Y24), N74 (= N73), G77 (≠ A76), E98 (= E97), H100 (= H99), R107 (= R106)
binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N11 (= N12), R14 (≠ L15), R18 (= R19), Y23 (= Y24), N74 (= N73), G76 (≠ A75), G77 (≠ A76), H80 (= H79), H100 (= H99), I101 (≠ L100), S102 (= S101), R111 (= R110)

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)
53% identity, 88% coverage: 7:135/146 of query aligns to 5:135/141 of 4kiwA

query
sites
4kiwA

L

V

I

I

N

N

G

G

P
|
P

N
|
N

L
|
L

N

G

L
x
R

L
|
L

G

G

R

R

R
|
R

E

E

P

P

S

A

V

V

Y
|
Y

G

G

H

G

Q

T

T

T

L

H

A

D

D

E

I

L

V

V

A

A

Q

L

L

I

N

E

E

R

Q

E

A

A

Q

A

A

E

A

L

G

G

V

L

Q

K

L

A

E

V

H

V

I

R

Q

Q

S

S

N

D

A

S

E

E

F

A

E

Q

L

L

I

L

N

D

A

W

I

I

H

H

-

Q

-

A

A

A

T

D

D

A

A

A

Q

E

M

P

I

V

I

I

I

L

N
|
N

P

A

A
x
G

F

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

R

R

D

D

A

A

L

C

L

A

G

E

V

L

D

S

I

A

P

P

F

L

Y

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V
|
V

H

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

L

L

S

S

D

P

K

I

A

A

I

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

A

I

Q

Q

G

G

Y

Y

E

L

F

L

A

A

L

L

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N73), G76 (≠ A76), E97 (= E97), H99 (= H99), R106 (= R106)
binding 5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid: N10 (= N12), L11 (= L13), R13 (≠ L15), L14 (= L16), Y22 (= Y24), N73 (= N73), G75 (≠ A75), G76 (≠ A76), H79 (= H79), H99 (= H99), I100 (≠ L100), S101 (= S101), V103 (= V103), R110 (= R110)

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)
53% identity, 88% coverage: 7:135/146 of query aligns to 5:135/141 of 4kiuA

query
sites
4kiuA

L

V

I

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L
x
R

L
|
L

G

G

R

R

R
|
R

E
|
E

P

P

S

A

V

V

Y
|
Y

G

G

H

G

Q

T

T

T

L

H

A

D

D

E

I

L

V

V

A

A

Q

L

L

I

N

E

E

R

Q

E

A

A

Q

A

A

E

A

L

G

G

V

L

Q

K

L

A

E

V

H

V

I

R

Q

Q

S

S

N

D

A

S

E

E

F

A

E

Q

L

L

I

L

N

D

A

W

I

I

H

H

-

Q

-

A

A

A

T

D

D

A

A

A

Q

E

M

P

I

V

I

I

I

L

N
|
N

P

A

A
x
G

F

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

R

R

D

D

A

A

L

C

L

A

G

E

V

L

D

S

I

A

P

P

F

L

Y

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V

V

H

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

L

L

S

S

D

P

K

I

A

A

I

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

A

I

Q

Q

G

G

Y

Y

E

L

F

L

A

A

L

L

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N73), G76 (≠ A76), E97 (= E97), H99 (= H99), R106 (= R106)
binding 5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid: N10 (= N12), R13 (≠ L15), L14 (= L16), E18 (= E20), Y22 (= Y24), G75 (≠ A75), H79 (= H79), H99 (= H99), I100 (≠ L100), S101 (= S101), R110 (= R110)

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)
53% identity, 88% coverage: 7:135/146 of query aligns to 5:135/141 of 4ciwA

query
sites
4ciwA

L

V

I

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

R

R

R
|
R

E

E

P

P

S

A

V

V

Y
|
Y

G

G

H

G

Q

T

T

T

L

H

A

D

D

E

I

L

V

V

A

A

Q

L

L

I

N

E

E

R

Q

E

A

A

Q

A

A

E

A

L

G

G

V

L

Q

K

L

A

E

V

H

V

I

R

Q

Q

S

S

N

D

A

S

E

E

F

A

E

Q

L

L

I

L

N

D

A

W

I

I

H

H

-

Q

-

A

A

A

T

D

D

A

A

A

Q

E

M

P

I

V

I

I

I

L

N
|
N

P

A

A
x
G

F

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

R

R

D

D

A

A

L

C

L

A

G

E

V

L

D

S

I

A

P

P

F

L

Y

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V

V

H

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

L

L

S

S

D

P

K

I

A

A

I

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

A

I

Q

Q

G

G

Y

Y

E

L

F

L

A

A

L

L

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N73), G76 (≠ A76), E97 (= E97), H99 (= H99), R106 (= R106)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid: Y22 (= Y24), N73 (= N73), G75 (≠ A75), G76 (≠ A76), H79 (= H79), H99 (= H99), I100 (≠ L100), S101 (= S101), R110 (= R110)

3n87A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 3 (see paper)
53% identity, 88% coverage: 7:135/146 of query aligns to 5:135/141 of 3n87A

query
sites
3n87A

L

V

I

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

R

R

R
|
R

E

E

P

P

S

A

V

V

Y
|
Y

G

G

H

G

Q

T

T

T

L

H

A

D

D

E

I

L

V

V

A

A

Q

L

L

I

N

E

E

R

Q

E

A

A

Q

A

A

E

A

L

G

G

V

L

Q

K

L

A

E

V

H

V

I

R

Q

Q

S

S

N

D

A

S

E

E

F

A

E

Q

L

L

I

L

N

D

A

W

I

I

H

H

-

Q

-

A

A

A

T

D

D

A

A

A

Q

E

M

P

I

V

I

I

I

L

N
|
N

P

A

A
x
G

F

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

R

R

D

D

A

A

L

C

L

A

G

E

V

L

D

S

I

A

P

P

F

L

Y

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V

V

H

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

L

L

S

S

D

P

K

I

A

A

I

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

A

I

Q

Q

G

G

Y

Y

E

L

F

L

A

A

L

L

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N73), G76 (≠ A76), E97 (= E97), H99 (= H99), R106 (= R106)
binding (1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylcarbonyl)phenyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N12), Y22 (= Y24), N73 (= N73), G75 (≠ A75), G76 (≠ A76), H79 (= H79), H99 (= H99), I100 (≠ L100), S101 (= S101), R110 (= R110)

3n86A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 4 (see paper)
53% identity, 88% coverage: 7:135/146 of query aligns to 5:135/141 of 3n86A

query
sites
3n86A

L

V

I

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L
x
R

L

L

G

G

R

R

R
|
R

E
|
E

P

P

S

A

V

V

Y
|
Y

G

G

H

G

Q

T

T

T

L

H

A

D

D

E

I

L

V

V

A

A

Q

L

L

I

N

E

E

R

Q

E

A

A

Q

A

A

E

A

L

G

G

V

L

Q

K

L

A

E

V

H

V

I

R

Q

Q

S

S

N

D

A

S

E

E

F

A

E

Q

L

L

I

L

N

D

A

W

I

I

H

H

-

Q

-

A

A

A

T

D

D

A

A

A

Q

E

M

P

I

V

I

I

I

L

N
|
N

P

A

A
x
G

F

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

R

R

D
|
D

A

A

L

C

L

A

G
x
E

V

L

D

S

I

A

P

P

F

L

Y

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V

V

H

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

L

L

S

S

D

P

K

I

A

A

I

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

A

I

Q

Q

G

G

Y

Y

E

L

F

L

A

A

L

L

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N73), G76 (≠ A76), E97 (= E97), H99 (= H99), R106 (= R106)
binding (1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid: N10 (= N12), R13 (≠ L15), E18 (= E20), Y22 (= Y24), N73 (= N73), G75 (≠ A75), G76 (≠ A76), H79 (= H79), D86 (= D86), E90 (≠ G90), H99 (= H99), I100 (≠ L100), S101 (= S101), R110 (= R110)

2xb8A Structure of mycobacterium tuberculosis type ii dehydroquinase in complex with inhibitor compound (2r)-2-(4-methoxybenzyl)-3- dehydroquinic acid (see paper)
53% identity, 88% coverage: 7:135/146 of query aligns to 5:135/141 of 2xb8A

query
sites
2xb8A

L

V

I

I

N

N

G

G

P
|
P

N
|
N

L
|
L

N

G

L

R

L

L

G

G

R

R

R
|
R

E

E

P

P

S

A

V

V

Y
|
Y

G

G

H

G

Q

T

T

T

L

H

A

D

D

E

I

L

V

V

A

A

Q

L

L

I

N

E

E

R

Q

E

A

A

Q

A

A

E

A

L

G

G

V

L

Q

K

L

A

E

V

H

V

I

R

Q

Q

S

S

N

D

A

S

E

E

F

A

E

Q

L

L

I

L

N

D

A

W

I

I

H

H

-

Q

-

A

A

A

T

D

D

A

A

A

Q

E

M

P

I

V

I

I

I

L

N
|
N

P

A

A
x
G

F

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

R

R

D

D

A

A

L

C

L

A

G

E

V

L

D

S

I

A

P

P

F

L

Y

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V
|
V

H

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

L

L

S

S

D

P

K

I

A

A

I

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

A

I

Q

Q

G

G

Y

Y

E

L

F

L

A

A

L

L

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N73), G76 (≠ A76), E97 (= E97), H99 (= H99), R106 (= R106)
binding (1r,2r,4s,5r)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid: N10 (= N12), L11 (= L13), Y22 (= Y24), N73 (= N73), G75 (≠ A75), G76 (≠ A76), H79 (= H79), H99 (= H99), I100 (≠ L100), S101 (= S101), V103 (= V103), R110 (= R110)

4b6oA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
53% identity, 88% coverage: 7:135/146 of query aligns to 6:136/142 of 4b6oA

query
sites
4b6oA

L

V

I

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

R

R

R
|
R

E

E

P

P

S

A

V

V

Y
|
Y

G

G

H

G

Q

T

T

T

L

H

A

D

D

E

I

L

V

V

A

A

Q

L

L

I

N

E

E

R

Q

E

A

A

Q

A

A

E

A

L

G

G

V

L

Q

K

L

A

E

V

H

V

I

R

Q

Q

S

S

N

D

A

S

E

E

F

A

E

Q

L

L

I

L

N

D

A

W

I

I

H

H

-

Q

-

A

A

A

T

D

D

A

A

A

Q

E

M

P

I

V

I

I

I

L

N
|
N

P

A

A
x
G

F

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

R

R

D

D

A

A

L

C

L

A

G

E

V

L

D

S

I

A

P

P

F

L

Y

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

V

V

H

H

A

A

R
|
R

E

E

P

E

F

F

R
|
R

H

R

H

H

S

S

Y

Y

L

L

S

S

D

P

K

I

A

A

I

T

G

G

V

V

I

I

C

V

G

G

F

L

G

G

A

I

Q

Q

G

G

Y

Y

E

L

F

L

A

A

L

L

active site: P10 (= P11), N11 (= N12), R18 (= R19), Y23 (= Y24), N74 (= N73), G77 (≠ A76), E98 (= E97), H100 (= H99), R107 (= R106)
binding (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N11 (= N12), N74 (= N73), G76 (≠ A75), G77 (≠ A76), H80 (= H79), H100 (= H99), I101 (≠ L100), S102 (= S101), R111 (= R110)

Query Sequence

>199703 FitnessBrowser__MR1:199703
MNHKVLLINGPNLNLLGRREPSVYGHQTLADIVAQLNEQAQAAGVQLEHIQSNAEFELIN
AIHATDAQMIIINPAAFTHTSVALRDALLGVDIPFYEVHLSNVHAREPFRHHSYLSDKAI
GVICGFGAQGYEFALTAAIKRLKSAT

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