SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing 3608146 FitnessBrowser__Dino:3608146 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)
55% identity, 98% coverage: 3:149/150 of query aligns to 10:156/157 of P15474

query
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P15474

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R24 (= R17) 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)
55% identity, 92% coverage: 3:140/150 of query aligns to 9:147/150 of 1v1jA

query
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1v1jA

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active site: P15 (= P9), N16 (= N10), R23 (= R17), Y28 (= Y22), N79 (= N73), A82 (= A76), E104 (= E97), H106 (= H99), R113 (= R106)
binding 2-anhydro-3-fluoro-quinic acid: Y28 (= Y22), N79 (= N73), A81 (≠ G75), A82 (= A76), H85 (= H79), H106 (= H99), I107 (≠ L100), S108 (= S101), R117 (= R110)

2cjfA Type ii dehydroquinase inhibitor complex (see paper)
55% identity, 92% coverage: 3:140/150 of query aligns to 8:146/149 of 2cjfA

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binding (1s,4s,5s)-1,4,5-trihydroxy-3-[3-(phenylthio)phenyl]cyclohex-2-ene-1-carboxylic acid: N15 (= N10), L16 (= L11), L18 (= L13), L19 (= L14), R22 (= R17), Y27 (= Y22), N78 (= N73), A80 (≠ G75), A81 (= A76), H84 (= H79), H105 (= H99), I106 (≠ L100), S107 (= S101), R116 (= R110)

2bt4A Type ii dehydroquinase inhibitor complex (see paper)
55% identity, 92% coverage: 3:140/150 of query aligns to 8:146/149 of 2bt4A

query
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binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N15 (= N10), L18 (= L13), R22 (= R17), Y27 (= Y22), N78 (= N73), A80 (≠ G75), 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)
55% identity, 92% coverage: 3:140/150 of query aligns to 8:146/149 of 1gu1A

query
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active site: P14 (= P9), N15 (= N10), R22 (= R17), Y27 (= Y22), N78 (= N73), A81 (= A76), E103 (= E97), H105 (= H99), R112 (= R106)
binding 2,3 -anhydro-quinic acid: Y27 (= Y22), N78 (= N73), A80 (≠ G75), A81 (= A76), H84 (= H79), H105 (= H99), I106 (≠ L100), S107 (= S101), R116 (= R110)
binding glycerol: N15 (= N10), L16 (= L11), L19 (= L14), Y27 (= Y22)

1gtzA Structure of streptomyces coelicolor type ii dehydroquinase r23a mutant in complex with dehydroshikimate (see paper)
55% identity, 92% coverage: 3:140/150 of query aligns to 8:146/149 of 1gtzA

query
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active site: P14 (= P9), N15 (= N10), A22 (≠ R17), Y27 (= Y22), N78 (= N73), A81 (= A76), E103 (= E97), H105 (= H99), R112 (= R106)
binding 3-dehydroshikimate: Y27 (= Y22), A80 (≠ G75), A81 (= A76), H84 (= H79), H105 (= H99), I106 (≠ L100), S107 (= S101), R116 (= R110)

8idrC Crystal structure of apo-form of dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
54% identity, 89% coverage: 3:136/150 of query aligns to 4:137/147 of 8idrC

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binding citrate anion: N74 (= N73), G76 (= G75), H100 (= H99), I101 (≠ L100), S102 (= S101)

5ydbA Crystal structure of the complex of type ii dehydroquinate dehydratase from acinetobacter baumannii with dehydroquinic acid at 1.76 angstrom resolution
53% identity, 89% coverage: 3:136/150 of query aligns to 3:137/145 of 5ydbA

query
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E

V

V

H
|
H

L
|
L

S
|
S

N

N

I

V

H

H

A

A

R
|
R

E

E

S

A

F

F

R
|
R

H

H

T

H

S

S

F

Y

L

L

S

S

P

D

V

K

A

A

L

I

G

G

L

V

I

I

C

C

G

G

F

L

G

G

A

A

T

K

G

G

Y

Y

V

S

M

F

A

A

L

L

D

D

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N74 (= N73), A77 (= A76), E98 (= E97), H100 (= H99), R107 (= R106)
binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: N74 (= N73), A76 (≠ G75), 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)
53% identity, 89% coverage: 3:136/150 of query aligns to 3:137/145 of 5b6pB

query
sites
5b6pB

I

I

T

L

I

V

L

I

N

H

G

G

P
|
P

N
|
N

L

L

N

N

L

L

G

G

T

K

R
|
R

Q

E

P

P

E

E

V

V

Y
|
Y

G

G

A

H

T

L

T

T

L

L

A

D

D

N

I

I

E

N

H

R

M

Q

C

L

Q

I

R

A

K

Q

A

A

Q

E

A

Q

L

A

G

S

L

I

E

T

I

L

E

D

F

T

N

F

Q

Q

T

S

N

N

H

W

E

E

G

G

V

A

L

I

I

V

D

D

Q

R

I

I

H

H

A

Q

A

A

R

Q

S

T

E

E

S

G

D

V

G

K

L

L

I

I

-

I

N
|
N

A

P

G

A

A
|
A

Y

L

T

T

H

H

T

T

S

S

V

V

A

A

L

L

M

R

D

D

A

A

V

L

A

L

S

G

V

V

S

A

L

I

P

P

T

F

V

I

E
|
E

V

V

H
|
H

L
|
L

S
|
S

N

N

I

V

H

H

A

A

R
|
R

E

E

S

A

F

F

R

R

H

H

T

H

S

S

F

Y

L

L

S

S

P

D

V

K

A

A

L

I

G

G

L

V

I

I

C

C

G

G

F

L

G

G

A

A

T

K

G

G

Y

Y

V

S

M

F

A

A

L

L

D

D

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

8iduA Crystal structure of substrate bound-form dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
54% identity, 89% coverage: 3:136/150 of query aligns to 4:137/145 of 8iduA

query
sites
8iduA

I

I

T

L

I

L

L

L

N

N

G

G

P

P

N

N

L

L

N

N

L

M

L

L

G

G

T

K

R

A

Q

E

P

P

E

D

V

I

Y
|
Y

G

G

A

H

T

D

T

T

L

L

A

E

D

D

I

V

E

V

H

A

M

L

C

A

Q

T

R

A

K

E

A

A

Q

A

A

K

L

H

G

G

L

L

E

E

I

V

E

E

F

A

N

L

Q

Q

T

S

N

N

H

H

E

E

G

G

V

E

L

L

I

I

D

D

Q

A

I

L

H

H

A

N

A

A

R

R

S

G

E

T

S

H

D

I

G

G

L

C

I

V

I

I

N
|
N

A

P

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

M

L

D

D

A

A

V

V

A

K

S

A

V

S

S

E

L

L

P

P

T

T

V

V

E

E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

P

H

H

A

A

R

R

E

E

S

E

F

F

R
|
R

H

H

T

H

S

S

F

Y

L

I

S

S

P

L

V

A

A

A

L

V

G

S

L

V

I

I

C

A

G

G

F

A

G

G

A

I

T

Q

G

G

Y

Y

V

R

M

F

A

A

L

V

D

D

binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: Y23 (= Y22), N74 (= N73), G76 (= G75), G77 (≠ A76), H80 (= H79), H100 (= H99), I101 (≠ L100), S102 (= S101), R111 (= R110)

4b6pA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-perfluorobenzyl-3-dehydroquinic acid (see paper)
48% identity, 93% coverage: 3:142/150 of query aligns to 3:142/142 of 4b6pA

query
sites
4b6pA

I

V

T

N

I

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

Q

E

P

P

E

A

V

V

Y
|
Y

G

G

A

G

T

T

L

H

A

D

D

E

I

L

E

V

H

A

M

L

C

I

Q

E

R

R

K

E

A

A

Q

A

A

E

L

L

G

G

L

L

E

K

I

A

E

V

F

V

N

R

Q

Q

T

S

N

D

H

S

E

E

G

A

V

Q

L

L

I

L

D

D

Q

W

I

I

H

H

A

Q

A

A

R

A

S

D

E

A

S

A

D

E

G

P

L

V

I

I

I

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

M

R

D

D

A

A

V

C

A

A

S

E

V

L

S

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

H

H

A

A

R
|
R

E

E

S

E

F

F

R
|
R

H

R

T

H

S

S

F

Y

L

L

S

S

P

P

V

I

A

A

L

T

G

G

L

V

I

I

C

V

G

G

F

L

G

G

A

I

T

Q

G

G

Y

Y

V

L

M

L

A

A

L

L

D

R

G

Y

I

L

W

A

A

E

H

H

L

V

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), 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 (= N10), L14 (= L14), R17 (= R17), Y22 (= Y22), N73 (= N73), G75 (= G75), 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)
48% identity, 93% coverage: 3:142/150 of query aligns to 4:143/143 of 3n76A

query
sites
3n76A

I

V

T

N

I

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

Q

E

P

P

E

A

V

V

Y
|
Y

G

G

A

G

T

T

L

H

A

D

D

E

I

L

E

V

H

A

M

L

C

I

Q

E

R

R

K

E

A

A

Q

A

A

E

L

L

G

G

L

L

E

K

I

A

E

V

F

V

N

R

Q

Q

T

S

N

D

H

S

E

E

G

A

V

Q

L

L

I

L

D

D

Q

W

I

I

H

H

A

Q

A

A

R

A

S

D

E

A

S

A

D

E

G

P

L

V

I

I

I

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

M

R

D

D

A

A

V

C

A

A

S

E

V

L

S

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

H

H

A

A

R
|
R

E

E

S

E

F

F

R
|
R

H

R

T

H

S

S

F

Y

L

L

S

S

P

P

V

I

A

A

L

T

G

G

L

V

I

I

C

V

G

G

F

L

G

G

A

I

T

Q

G

G

Y

Y

V

L

M

L

A

A

L

L

D

R

G

Y

I

L

W

A

A

E

H

H

L

V

active site: P10 (= P9), N11 (= N10), R18 (= R17), Y23 (= Y22), 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 (= N10), R14 (≠ L13), R18 (= R17), Y23 (= Y22), N74 (= N73), G76 (= G75), G77 (≠ A76), H80 (= H79), H100 (= H99), I101 (≠ L100), S102 (= S101), R111 (= R110)

3n8kM Type ii dehydroquinase from mycobacterium tuberculosis complexed with citrazinic acid (see paper)
48% identity, 93% coverage: 3:142/150 of query aligns to 12:151/151 of 3n8kM

query
sites
3n8kM

I

V

T

N

I

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

Q

E

P

P

E

A

V

V

Y
|
Y

G

G

A

G

T

T

L

H

A

D

D

E

I

L

E

V

H

A

M

L

C

I

Q

E

R

R

K

E

A

A

Q

A

A

E

L

L

G

G

L

L

E

K

I

A

E

V

F

V

N

R

Q

Q

T

S

N

D

H

S

E

E

G

A

V

Q

L

L

I

L

D

D

Q

W

I

I

H

H

A

Q

A

A

R

A

S

D

E

A

S

A

D

E

G

P

L

V

I

I

I

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

M

R

D

D

A

A

V

C

A

A

S

E

V

L

S

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

H

H

A

A

R
|
R

E

E

S

E

F

F

R
|
R

H

R

T

H

S

S

F

Y

L

L

S

S

P

P

V

I

A

A

L

T

G

G

L

V

I

I

C

V

G

G

F

L

G

G

A

I

T

Q

G

G

Y

Y

V

L

M

L

A

A

L

L

D

R

G

Y

I

L

W

A

A

E

H

H

L

V

active site: P18 (= P9), N19 (= N10), N82 (= N73), G85 (≠ A76), E106 (= E97), H108 (= H99), R115 (= R106)
binding 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid: R26 (= R17), Y31 (= Y22), N82 (= N73), G84 (= G75), H88 (= H79), H108 (= H99), I109 (≠ L100), S110 (= S101), R119 (= 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)
48% identity, 93% coverage: 3:141/150 of query aligns to 3:141/141 of 4kiwA

query
sites
4kiwA

I

V

T

N

I

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

Q

E

P

P

E

A

V

V

Y
|
Y

G

G

A

G

T

T

L

H

A

D

D

E

I

L

E

V

H

A

M

L

C

I

Q

E

R

R

K

E

A

A

Q

A

A

E

L

L

G

G

L

L

E

K

I

A

E

V

F

V

N

R

Q

Q

T

S

N

D

H

S

E

E

G

A

V

Q

L

L

I

L

D

D

Q

W

I

I

H

H

A

Q

A

A

R

A

S

D

E

A

S

A

D

E

G

P

L

V

I

I

I

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

M

R

D

D

A

A

V

C

A

A

S

E

V

L

S

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I
x
V

H

H

A

A

R
|
R

E

E

S

E

F

F

R
|
R

H

R

T

H

S

S

F

Y

L

L

S

S

P

P

V

I

A

A

L

T

G

G

L

V

I

I

C

V

G

G

F

L

G

G

A

I

T

Q

G

G

Y

Y

V

L

M

L

A

A

L

L

D

R

G

Y

I

L

W

A

A

E

H

H

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N73 (= N73), G76 (≠ A76), E97 (= E97), H99 (= H99), R106 (= R106)
binding 5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid: N10 (= N10), L11 (= L11), R13 (≠ L13), L14 (= L14), Y22 (= Y22), N73 (= N73), G75 (= G75), G76 (≠ A76), H79 (= H79), H99 (= H99), I100 (≠ L100), S101 (= S101), V103 (≠ I103), 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)
48% identity, 93% coverage: 3:141/150 of query aligns to 3:141/141 of 4kiuA

query
sites
4kiuA

I

V

T

N

I

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

Q
x
E

P

P

E

A

V

V

Y
|
Y

G

G

A

G

T

T

L

H

A

D

D

E

I

L

E

V

H

A

M

L

C

I

Q

E

R

R

K

E

A

A

Q

A

A

E

L

L

G

G

L

L

E

K

I

A

E

V

F

V

N

R

Q

Q

T

S

N

D

H

S

E

E

G

A

V

Q

L

L

I

L

D

D

Q

W

I

I

H

H

A

Q

A

A

R

A

S

D

E

A

S

A

D

E

G

P

L

V

I

I

I

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

M

R

D

D

A

A

V

C

A

A

S

E

V

L

S

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

H

H

A

A

R
|
R

E

E

S

E

F

F

R
|
R

H

R

T

H

S

S

F

Y

L

L

S

S

P

P

V

I

A

A

L

T

G

G

L

V

I

I

C

V

G

G

F

L

G

G

A

I

T

Q

G

G

Y

Y

V

L

M

L

A

A

L

L

D

R

G

Y

I

L

W

A

A

E

H

H

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), N73 (= N73), G76 (≠ A76), E97 (= E97), H99 (= H99), R106 (= R106)
binding 5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid: N10 (= N10), R13 (≠ L13), L14 (= L14), E18 (≠ Q18), Y22 (= Y22), G75 (= G75), 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)
48% identity, 93% coverage: 3:141/150 of query aligns to 3:141/141 of 4ciwA

query
sites
4ciwA

I

V

T

N

I

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

Q

E

P

P

E

A

V

V

Y
|
Y

G

G

A

G

T

T

L

H

A

D

D

E

I

L

E

V

H

A

M

L

C

I

Q

E

R

R

K

E

A

A

Q

A

A

E

L

L

G

G

L

L

E

K

I

A

E

V

F

V

N

R

Q

Q

T

S

N

D

H

S

E

E

G

A

V

Q

L

L

I

L

D

D

Q

W

I

I

H

H

A

Q

A

A

R

A

S

D

E

A

S

A

D

E

G

P

L

V

I

I

I

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

M

R

D

D

A

A

V

C

A

A

S

E

V

L

S

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

H

H

A

A

R
|
R

E

E

S

E

F

F

R
|
R

H

R

T

H

S

S

F

Y

L

L

S

S

P

P

V

I

A

A

L

T

G

G

L

V

I

I

C

V

G

G

F

L

G

G

A

I

T

Q

G

G

Y

Y

V

L

M

L

A

A

L

L

D

R

G

Y

I

L

W

A

A

E

H

H

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), 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 (= Y22), N73 (= N73), G75 (= G75), 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)
48% identity, 93% coverage: 3:141/150 of query aligns to 3:141/141 of 3n87A

query
sites
3n87A

I

V

T

N

I

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

Q

E

P

P

E

A

V

V

Y
|
Y

G

G

A

G

T

T

L

H

A

D

D

E

I

L

E

V

H

A

M

L

C

I

Q

E

R

R

K

E

A

A

Q

A

A

E

L

L

G

G

L

L

E

K

I

A

E

V

F

V

N

R

Q

Q

T

S

N

D

H

S

E

E

G

A

V

Q

L

L

I

L

D

D

Q

W

I

I

H

H

A

Q

A

A

R

A

S

D

E

A

S

A

D

E

G

P

L

V

I

I

I

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

M

R

D

D

A

A

V

C

A

A

S

E

V

L

S

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

H

H

A

A

R
|
R

E

E

S

E

F

F

R
|
R

H

R

T

H

S

S

F

Y

L

L

S

S

P

P

V

I

A

A

L

T

G

G

L

V

I

I

C

V

G

G

F

L

G

G

A

I

T

Q

G

G

Y

Y

V

L

M

L

A

A

L

L

D

R

G

Y

I

L

W

A

A

E

H

H

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), 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 (= N10), Y22 (= Y22), N73 (= N73), G75 (= G75), 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)
48% identity, 93% coverage: 3:141/150 of query aligns to 3:141/141 of 3n86A

query
sites
3n86A

I

V

T

N

I

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

Q
x
E

P

P

E

A

V

V

Y
|
Y

G

G

A

G

T

T

L

H

A

D

D

E

I

L

E

V

H

A

M

L

C

I

Q

E

R

R

K

E

A

A

Q

A

A

E

L

L

G

G

L

L

E

K

I

A

E

V

F

V

N

R

Q

Q

T

S

N

D

H

S

E

E

G

A

V

Q

L

L

I

L

D

D

Q

W

I

I

H

H

A

Q

A

A

R

A

S

D

E

A

S

A

D

E

G

P

L

V

I

I

I

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

M

R

D
|
D

A

A

V

C

A

A

S
x
E

V

L

S

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

H

H

A

A

R
|
R

E

E

S

E

F

F

R
|
R

H

R

T

H

S

S

F

Y

L

L

S

S

P

P

V

I

A

A

L

T

G

G

L

V

I

I

C

V

G

G

F

L

G

G

A

I

T

Q

G

G

Y

Y

V

L

M

L

A

A

L

L

D

R

G

Y

I

L

W

A

A

E

H

H

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), 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 (= N10), R13 (≠ L13), E18 (≠ Q18), Y22 (= Y22), N73 (= N73), G75 (= G75), G76 (≠ A76), H79 (= H79), D86 (= D86), E90 (≠ S90), 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)
48% identity, 93% coverage: 3:141/150 of query aligns to 3:141/141 of 2xb8A

query
sites
2xb8A

I

V

T

N

I

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

Q

E

P

P

E

A

V

V

Y
|
Y

G

G

A

G

T

T

L

H

A

D

D

E

I

L

E

V

H

A

M

L

C

I

Q

E

R

R

K

E

A

A

Q

A

A

E

L

L

G

G

L

L

E

K

I

A

E

V

F

V

N

R

Q

Q

T

S

N

D

H

S

E

E

G

A

V

Q

L

L

I

L

D

D

Q

W

I

I

H

H

A

Q

A

A

R

A

S

D

E

A

S

A

D

E

G

P

L

V

I

I

I

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

M

R

D

D

A

A

V

C

A

A

S

E

V

L

S

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I
x
V

H

H

A

A

R
|
R

E

E

S

E

F

F

R
|
R

H

R

T

H

S

S

F

Y

L

L

S

S

P

P

V

I

A

A

L

T

G

G

L

V

I

I

C

V

G

G

F

L

G

G

A

I

T

Q

G

G

Y

Y

V

L

M

L

A

A

L

L

D

R

G

Y

I

L

W

A

A

E

H

H

active site: P9 (= P9), N10 (= N10), R17 (= R17), Y22 (= Y22), 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 (= N10), L11 (= L11), Y22 (= Y22), N73 (= N73), G75 (= G75), G76 (≠ A76), H79 (= H79), H99 (= H99), I100 (≠ L100), S101 (= S101), V103 (≠ I103), R110 (= R110)

4b6oA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
48% identity, 93% coverage: 3:141/150 of query aligns to 4:142/142 of 4b6oA

query
sites
4b6oA

I

V

T

N

I

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

Q

E

P

P

E

A

V

V

Y
|
Y

G

G

A

G

T

T

L

H

A

D

D

E

I

L

E

V

H

A

M

L

C

I

Q

E

R

R

K

E

A

A

Q

A

A

E

L

L

G

G

L

L

E

K

I

A

E

V

F

V

N

R

Q

Q

T

S

N

D

H

S

E

E

G

A

V

Q

L

L

I

L

D

D

Q

W

I

I

H

H

A

Q

A

A

R

A

S

D

E

A

S

A

D

E

G

P

L

V

I

I

I

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

T

T

H
|
H

T

T

S

S

V

V

A

A

L

L

M

R

D

D

A

A

V

C

A

A

S

E

V

L

S

S

L

A

P

P

T

L

V

I

E
|
E

V

V

H
|
H

L
x
I

S
|
S

N

N

I

V

H

H

A

A

R
|
R

E

E

S

E

F

F

R
|
R

H

R

T

H

S

S

F

Y

L

L

S

S

P

P

V

I

A

A

L

T

G

G

L

V

I

I

C

V

G

G

F

L

G

G

A

I

T

Q

G

G

Y

Y

V

L

M

L

A

A

L

L

D

R

G

Y

I

L

W

A

A

E

H

H

active site: P10 (= P9), N11 (= N10), R18 (= R17), Y23 (= Y22), 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 (= N10), N74 (= N73), G76 (= G75), G77 (≠ A76), H80 (= H79), H100 (= H99), I101 (≠ L100), S102 (= S101), R111 (= R110)

Query Sequence

>3608146 FitnessBrowser__Dino:3608146
MHITILNGPNLNLLGTRQPEVYGATTLADIEHMCQRKAQALGLEIEFNQTNHEGVLIDQI
HAARSESDGLIINAGAYTHTSVALMDAVASVSLPTVEVHLSNIHARESFRHTSFLSPVAL
GLICGFGATGYVMALDGIWAHLTAADSARP

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