SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_085120678.1 NCBI__GCF_900177295.1:WP_085120678.1 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)
53% identity, 97% coverage: 5:145/145 of query aligns to 10:153/157 of P15474

query
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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)
54% identity, 91% coverage: 5:136/145 of query aligns to 8:142/149 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 (≠ R15), L19 (= L16), R22 (= R19), Y27 (= Y24), N78 (= N73), A80 (= A75), A81 (≠ G76), H84 (≠ F79), H105 (= H99), I106 (= I100), S107 (= S101), R116 (≠ Y110)

2bt4A Type ii dehydroquinase inhibitor complex (see paper)
54% identity, 91% coverage: 5:136/145 of query aligns to 8:142/149 of 2bt4A

query
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2bt4A

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binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N15 (= N12), L18 (≠ R15), R22 (= R19), Y27 (= Y24), N78 (= N73), A80 (= A75), A81 (≠ G76), H84 (≠ F79), H105 (= H99), I106 (= I100), S107 (= S101), R116 (≠ Y110)

1gu1A Crystal structure of type ii dehydroquinase from streptomyces coelicolor complexed with 2,3-anhydro-quinic acid (see paper)
54% identity, 91% coverage: 5:136/145 of query aligns to 8:142/149 of 1gu1A

query
sites
1gu1A

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active site: P14 (= P11), N15 (= N12), R22 (= R19), Y27 (= Y24), N78 (= N73), A81 (≠ G76), E103 (= E97), H105 (= H99), R112 (= R106)
binding 2,3 -anhydro-quinic acid: Y27 (= Y24), N78 (= N73), A80 (= A75), A81 (≠ G76), H84 (≠ F79), H105 (= H99), I106 (= I100), S107 (= S101), R116 (≠ Y110)
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)
54% identity, 91% coverage: 5:136/145 of query aligns to 9:143/150 of 1v1jA

query
sites
1v1jA

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active site: P15 (= P11), N16 (= N12), R23 (= R19), Y28 (= Y24), N79 (= N73), A82 (≠ G76), E104 (= E97), H106 (= H99), R113 (= R106)
binding 2-anhydro-3-fluoro-quinic acid: Y28 (= Y24), N79 (= N73), A81 (= A75), A82 (≠ G76), H85 (≠ F79), H106 (= H99), I107 (= I100), S108 (= S101), R117 (≠ Y110)

1gtzA Structure of streptomyces coelicolor type ii dehydroquinase r23a mutant in complex with dehydroshikimate (see paper)
53% identity, 91% coverage: 5:136/145 of query aligns to 8:142/149 of 1gtzA

query
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1gtzA

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active site: P14 (= P11), N15 (= N12), A22 (≠ R19), Y27 (= Y24), N78 (= N73), A81 (≠ G76), E103 (= E97), H105 (= H99), R112 (= R106)
binding 3-dehydroshikimate: Y27 (= Y24), A80 (= A75), A81 (≠ G76), H84 (≠ F79), H105 (= H99), I106 (= I100), S107 (= S101), R116 (≠ Y110)

4cl0A Structure of the mycobacterium tuberculosis type ii dehydroquinase inhibited by a 3-dehydroquinic acid derivative
54% identity, 91% coverage: 5:136/145 of query aligns to 3:136/140 of 4cl0A

query
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4cl0A

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active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N73), G76 (= G76), E97 (= E97), H99 (= H99), R106 (= R106)
binding (2r)-2-methyl-3-dehydroquinic acid: R17 (= R19), Y22 (= Y24), N73 (= N73), G75 (≠ A75), G76 (= G76), H79 (≠ F79), H99 (= H99), I100 (= I100), S101 (= S101), R110 (≠ Y110)

3n8kM Type ii dehydroquinase from mycobacterium tuberculosis complexed with citrazinic acid (see paper)
54% identity, 91% coverage: 5:136/145 of query aligns to 12:145/151 of 3n8kM

query
sites
3n8kM

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|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

P

E

L

F

Y
x
R

H

R

H

H

S

S

Y

Y

V

L

S

S

T

P

V

I

A

A

T

T

A

G

V

V

I

I

A

V

G

G

L

L

G

G

A

I

E

Q

G

G

Y

Y

P

L

V

L

A

A

V

L

R

R

active site: P18 (= P11), N19 (= N12), N82 (= N73), G85 (= G76), E106 (= E97), H108 (= H99), R115 (= R106)
binding 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid: R26 (= R19), Y31 (= Y24), N82 (= N73), G84 (≠ A75), H88 (≠ F79), H108 (= H99), I109 (= I100), S110 (= S101), R119 (≠ Y110)

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)
54% identity, 91% coverage: 5:136/145 of query aligns to 3:136/141 of 4kiwA

query
sites
4kiwA

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L
|
L

N

G

R
|
R

L
|
L

G

G

R

R

R
|
R

E

E

P

P

A

A

I

V

Y
|
Y

G

G

T

G

T

T

L

H

A

D

E

E

I

L

E

V

A

A

L

L

C

I

R

E

Q

R

E

E

A

A

G

A

D

E

S

L

P

G

L

L

-

K

-

A

A

V

F

V

R

R

Q

Q

T

S

N

D

W

S

E

E

G

A

Q

Q

L

L

I

L

D

D

W

W

V

I

H

H

E

Q

A

A

I

A

D

D

A

A

G

E

A

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

G
|
G

L

L

S

T

F
x
H

T

T

S

S

V

V

S

A

L

L

L

R

D

D

A

A

L

C

K

A

M

E

F

L

P

S

G

A

P

P

L

L

I

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V
|
V

H

H

R

A

R
|
R

E

E

P

E

L

F

Y
x
R

H

R

H

H

S

S

Y

Y

V

L

S

S

T

P

V

I

A

A

T

T

A

G

V

V

I

I

A

V

G

G

L

L

G

G

A

I

E

Q

G

G

Y

Y

P

L

V

L

A

A

V

L

R

R

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N73), G76 (= G76), E97 (= E97), H99 (= H99), R106 (= R106)
binding 5-[(3-nitrobenzyl)amino]benzene-1,3-dicarboxylic acid: N10 (= N12), L11 (= L13), R13 (= R15), L14 (= L16), Y22 (= Y24), N73 (= N73), G75 (≠ A75), G76 (= G76), H79 (≠ F79), H99 (= H99), I100 (= I100), S101 (= S101), V103 (= V103), R110 (≠ Y110)

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)
54% identity, 91% coverage: 5:136/145 of query aligns to 3:136/141 of 4kiuA

query
sites
4kiuA

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

R
|
R

L
|
L

G

G

R

R

R
|
R

E
|
E

P

P

A

A

I

V

Y
|
Y

G

G

T

G

T

T

L

H

A

D

E

E

I

L

E

V

A

A

L

L

C

I

R

E

Q

R

E

E

A

A

G

A

D

E

S

L

P

G

L

L

-

K

-

A

A

V

F

V

R

R

Q

Q

T

S

N

D

W

S

E

E

G

A

Q

Q

L

L

I

L

D

D

W

W

V

I

H

H

E

Q

A

A

I

A

D

D

A

A

G

E

A

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

G
|
G

L

L

S

T

F
x
H

T

T

S

S

V

V

S

A

L

L

L

R

D

D

A

A

L

C

K

A

M

E

F

L

P

S

G

A

P

P

L

L

I

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

P

E

L

F

Y
x
R

H

R

H

H

S

S

Y

Y

V

L

S

S

T

P

V

I

A

A

T

T

A

G

V

V

I

I

A

V

G

G

L

L

G

G

A

I

E

Q

G

G

Y

Y

P

L

V

L

A

A

V

L

R

R

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N73), G76 (= G76), E97 (= E97), H99 (= H99), R106 (= R106)
binding 5-[(3-nitrobenzyl)oxy]benzene-1,3-dicarboxylic acid: N10 (= N12), R13 (= R15), L14 (= L16), E18 (= E20), Y22 (= Y24), G75 (≠ A75), H79 (≠ F79), H99 (= H99), I100 (= I100), S101 (= S101), R110 (≠ Y110)

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)
54% identity, 91% coverage: 5:136/145 of query aligns to 3:136/141 of 4ciwA

query
sites
4ciwA

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

R

R

L

L

G

G

R

R

R
|
R

E

E

P

P

A

A

I

V

Y
|
Y

G

G

T

G

T

T

L

H

A

D

E

E

I

L

E

V

A

A

L

L

C

I

R

E

Q

R

E

E

A

A

G

A

D

E

S

L

P

G

L

L

-

K

-

A

A

V

F

V

R

R

Q

Q

T

S

N

D

W

S

E

E

G

A

Q

Q

L

L

I

L

D

D

W

W

V

I

H

H

E

Q

A

A

I

A

D

D

A

A

G

E

A

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

G
|
G

L

L

S

T

F
x
H

T

T

S

S

V

V

S

A

L

L

L

R

D

D

A

A

L

C

K

A

M

E

F

L

P

S

G

A

P

P

L

L

I

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

P

E

L

F

Y
x
R

H

R

H

H

S

S

Y

Y

V

L

S

S

T

P

V

I

A

A

T

T

A

G

V

V

I

I

A

V

G

G

L

L

G

G

A

I

E

Q

G

G

Y

Y

P

L

V

L

A

A

V

L

R

R

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N73), G76 (= G76), 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 (= G76), H79 (≠ F79), H99 (= H99), I100 (= I100), S101 (= S101), R110 (≠ Y110)

3n87A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 3 (see paper)
54% identity, 91% coverage: 5:136/145 of query aligns to 3:136/141 of 3n87A

query
sites
3n87A

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

R

R

L

L

G

G

R

R

R
|
R

E

E

P

P

A

A

I

V

Y
|
Y

G

G

T

G

T

T

L

H

A

D

E

E

I

L

E

V

A

A

L

L

C

I

R

E

Q

R

E

E

A

A

G

A

D

E

S

L

P

G

L

L

-

K

-

A

A

V

F

V

R

R

Q

Q

T

S

N

D

W

S

E

E

G

A

Q

Q

L

L

I

L

D

D

W

W

V

I

H

H

E

Q

A

A

I

A

D

D

A

A

G

E

A

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

G
|
G

L

L

S

T

F
x
H

T

T

S

S

V

V

S

A

L

L

L

R

D

D

A

A

L

C

K

A

M

E

F

L

P

S

G

A

P

P

L

L

I

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

P

E

L

F

Y
x
R

H

R

H

H

S

S

Y

Y

V

L

S

S

T

P

V

I

A

A

T

T

A

G

V

V

I

I

A

V

G

G

L

L

G

G

A

I

E

Q

G

G

Y

Y

P

L

V

L

A

A

V

L

R

R

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N73), G76 (= G76), 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 (= G76), H79 (≠ F79), H99 (= H99), I100 (= I100), S101 (= S101), R110 (≠ Y110)

3n86A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with inhibitor 4 (see paper)
54% identity, 91% coverage: 5:136/145 of query aligns to 3:136/141 of 3n86A

query
sites
3n86A

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

R
|
R

L

L

G

G

R

R

R
|
R

E
|
E

P

P

A

A

I

V

Y
|
Y

G

G

T

G

T

T

L

H

A

D

E

E

I

L

E

V

A

A

L

L

C

I

R

E

Q

R

E

E

A

A

G

A

D

E

S

L

P

G

L

L

-

K

-

A

A

V

F

V

R

R

Q

Q

T

S

N

D

W

S

E

E

G

A

Q

Q

L

L

I

L

D

D

W

W

V

I

H

H

E

Q

A

A

I

A

D

D

A

A

G

E

A

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

G
|
G

L

L

S

T

F
x
H

T

T

S

S

V

V

S

A

L

L

L

R

D
|
D

A

A

L

C

K

A

M
x
E

F

L

P

S

G

A

P

P

L

L

I

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

P

E

L

F

Y
x
R

H

R

H

H

S

S

Y

Y

V

L

S

S

T

P

V

I

A

A

T

T

A

G

V

V

I

I

A

V

G

G

L

L

G

G

A

I

E

Q

G

G

Y

Y

P

L

V

L

A

A

V

L

R

R

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N73), G76 (= G76), 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 (= R15), E18 (= E20), Y22 (= Y24), N73 (= N73), G75 (≠ A75), G76 (= G76), H79 (≠ F79), D86 (= D86), E90 (≠ M90), H99 (= H99), I100 (= I100), S101 (= S101), R110 (≠ Y110)

2xb8A Structure of mycobacterium tuberculosis type ii dehydroquinase in complex with inhibitor compound (2r)-2-(4-methoxybenzyl)-3- dehydroquinic acid (see paper)
54% identity, 91% coverage: 5:136/145 of query aligns to 3:136/141 of 2xb8A

query
sites
2xb8A

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L
|
L

N

G

R

R

L

L

G

G

R

R

R
|
R

E

E

P

P

A

A

I

V

Y
|
Y

G

G

T

G

T

T

L

H

A

D

E

E

I

L

E

V

A

A

L

L

C

I

R

E

Q

R

E

E

A

A

G

A

D

E

S

L

P

G

L

L

-

K

-

A

A

V

F

V

R

R

Q

Q

T

S

N

D

W

S

E

E

G

A

Q

Q

L

L

I

L

D

D

W

W

V

I

H

H

E

Q

A

A

I

A

D

D

A

A

G

E

A

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

G
|
G

L

L

S

T

F
x
H

T

T

S

S

V

V

S

A

L

L

L

R

D

D

A

A

L

C

K

A

M

E

F

L

P

S

G

A

P

P

L

L

I

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V
|
V

H

H

R

A

R
|
R

E

E

P

E

L

F

Y
x
R

H

R

H

H

S

S

Y

Y

V

L

S

S

T

P

V

I

A

A

T

T

A

G

V

V

I

I

A

V

G

G

L

L

G

G

A

I

E

Q

G

G

Y

Y

P

L

V

L

A

A

V

L

R

R

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N73), G76 (= G76), 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 (= G76), H79 (≠ F79), H99 (= H99), I100 (= I100), S101 (= S101), V103 (= V103), R110 (≠ Y110)

4b6pA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-perfluorobenzyl-3-dehydroquinic acid (see paper)
54% identity, 91% coverage: 5:136/145 of query aligns to 3:136/142 of 4b6pA

query
sites
4b6pA

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

R

R

L
|
L

G

G

R

R

R
|
R

E

E

P

P

A

A

I

V

Y
|
Y

G

G

T

G

T

T

L

H

A

D

E

E

I

L

E

V

A

A

L

L

C

I

R

E

Q

R

E

E

A

A

G

A

D

E

S

L

P

G

L

L

-

K

-

A

A

V

F

V

R

R

Q

Q

T

S

N

D

W

S

E

E

G

A

Q

Q

L

L

I

L

D

D

W

W

V

I

H

H

E

Q

A

A

I

A

D

D

A

A

G

E

A

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

G
|
G

L

L

S

T

F
x
H

T

T

S

S

V

V

S

A

L

L

L

R

D

D

A

A

L

C

K

A

M

E

F

L

P

S

G

A

P

P

L

L

I

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

P

E

L

F

Y
x
R

H

R

H

H

S

S

Y

Y

V

L

S

S

T

P

V

I

A

A

T

T

A

G

V

V

I

I

A

V

G

G

L

L

G

G

A

I

E

Q

G

G

Y

Y

P

L

V

L

A

A

V

L

R

R

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N73), G76 (= G76), 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 (= G76), H79 (≠ F79), H99 (= H99), I100 (= I100), S101 (= S101), R110 (≠ Y110)

3n76A Crystal structure of 3-dehydroquinate dehydratase from mycobacterium tuberculosis in complex with compound 5 (see paper)
54% identity, 91% coverage: 5:136/145 of query aligns to 4:137/143 of 3n76A

query
sites
3n76A

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

R
|
R

L

L

G

G

R

R

R
|
R

E

E

P

P

A

A

I

V

Y
|
Y

G

G

T

G

T

T

L

H

A

D

E

E

I

L

E

V

A

A

L

L

C

I

R

E

Q

R

E

E

A

A

G

A

D

E

S

L

P

G

L

L

-

K

-

A

A

V

F

V

R

R

Q

Q

T

S

N

D

W

S

E

E

G

A

Q

Q

L

L

I

L

D

D

W

W

V

I

H

H

E

Q

A

A

I

A

D

D

A

A

G

E

A

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

G
|
G

L

L

S

T

F
x
H

T

T

S

S

V

V

S

A

L

L

L

R

D

D

A

A

L

C

K

A

M

E

F

L

P

S

G

A

P

P

L

L

I

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

P

E

L

F

Y
x
R

H

R

H

H

S

S

Y

Y

V

L

S

S

T

P

V

I

A

A

T

T

A

G

V

V

I

I

A

V

G

G

L

L

G

G

A

I

E

Q

G

G

Y

Y

P

L

V

L

A

A

V

L

R

R

active site: P10 (= P11), N11 (= N12), R18 (= R19), Y23 (= Y24), N74 (= N73), G77 (= G76), E98 (= E97), H100 (= H99), R107 (= R106)
binding (1s,3r,4r,5s)-1,3,4-trihydroxy-5-(3-phenoxypropyl)cyclohexanecarboxylic acid: N11 (= N12), R14 (= R15), R18 (= R19), Y23 (= Y24), N74 (= N73), G76 (≠ A75), G77 (= G76), H80 (≠ F79), H100 (= H99), I101 (= I100), S102 (= S101), R111 (≠ Y110)

4b6oA Structure of mycobacterium tuberculosis type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
54% identity, 91% coverage: 5:136/145 of query aligns to 4:137/142 of 4b6oA

query
sites
4b6oA

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

R

R

L

L

G

G

R

R

R
|
R

E

E

P

P

A

A

I

V

Y
|
Y

G

G

T

G

T

T

L

H

A

D

E

E

I

L

E

V

A

A

L

L

C

I

R

E

Q

R

E

E

A

A

G

A

D

E

S

L

P

G

L

L

-

K

-

A

A

V

F

V

R

R

Q

Q

T

S

N

D

W

S

E

E

G

A

Q

Q

L

L

I

L

D

D

W

W

V

I

H

H

E

Q

A

A

I

A

D

D

A

A

G

E

A

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

G
|
G

L

L

S

T

F
x
H

T

T

S

S

V

V

S

A

L

L

L

R

D

D

A

A

L

C

K

A

M

E

F

L

P

S

G

A

P

P

L

L

I

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

P

E

L

F

Y
x
R

H

R

H

H

S

S

Y

Y

V

L

S

S

T

P

V

I

A

A

T

T

A

G

V

V

I

I

A

V

G

G

L

L

G

G

A

I

E

Q

G

G

Y

Y

P

L

V

L

A

A

V

L

R

R

active site: P10 (= P11), N11 (= N12), R18 (= R19), Y23 (= Y24), N74 (= N73), G77 (= G76), 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 (= G76), H80 (≠ F79), H100 (= H99), I101 (= I100), S102 (= S101), R111 (≠ Y110)

3n59C Type ii dehydroquinase from mycobacterium tuberculosis complexed with 3-dehydroshikimate (see paper)
54% identity, 91% coverage: 5:136/145 of query aligns to 4:137/142 of 3n59C

query
sites
3n59C

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

R

R

L

L

G

G

R

R

R
|
R

E

E

P

P

A

A

I

V

Y
|
Y

G

G

T

G

T

T

L

H

A

D

E

E

I

L

E

V

A

A

L

L

C

I

R

E

Q

R

E

E

A

A

G

A

D

E

S

L

P

G

L

L

-

K

-

A

A

V

F

V

R

R

Q

Q

T

S

N

D

W

S

E

E

G

A

Q

Q

L

L

I

L

D

D

W

W

V

I

H

H

E

Q

A

A

I

A

D

D

A

A

G

E

A

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

G
|
G

L

L

S

T

F
x
H

T

T

S

S

V

V

S

A

L

L

L

R

D

D

A

A

L

C

K

A

M

E

F

L

P

S

G

A

P

P

L

L

I

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

P

E

L

F

Y
x
R

H

R

H

H

S

S

Y

Y

V

L

S

S

T

P

V

I

A

A

T

T

A

G

V

V

I

I

A

V

G

G

L

L

G

G

A

I

E

Q

G

G

Y

Y

P

L

V

L

A

A

V

L

R

R

active site: P10 (= P11), N11 (= N12), R18 (= R19), N74 (= N73), G77 (= G76), E98 (= E97), H100 (= H99), R107 (= R106)
binding (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid: R18 (= R19), Y23 (= Y24), G76 (≠ A75), G77 (= G76), H80 (≠ F79), H100 (= H99), I101 (= I100), S102 (= S101), R111 (≠ Y110)

4kijA Design and structural analysis of aromatic inhibitors of type ii dehydroquinase dehydratase from mycobacterium tuberculosis - compound 35c [3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid] (see paper)
53% identity, 91% coverage: 5:136/145 of query aligns to 4:137/142 of 4kijA

query
sites
4kijA

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

R

R

L

L

G

A

R

R

R
|
R

E
|
E

P

P

A

A

I

V

Y
|
Y

G

G

T

G

T

T

L

H

A

D

E

E

I

L

E

V

A

A

L

L

C

I

R

E

Q

R

E

E

A

A

G

A

D

E

S

L

P

G

L

L

-

K

-

A

A

V

F

V

R

R

Q

Q

T

S

N

D

W

S

E

E

G

A

Q

Q

L

L

I

L

D

D

W

W

V

I

H

H

E

Q

A

A

I

A

D

D

A

A

G

E

A

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

G
|
G

L

L

S

T

F

H

T

T

S

S

V

V

S

A

L

L

L

R

D

D

A

A

L

C

K

A

M

E

F

L

P

S

G

A

P

P

L

L

I

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R
|
R

E

E

P

E

L

F

Y
x
R

H

R

H

H

S

S

Y

Y

V

L

S

S

T

P

V

I

A

A

T

T

A

G

V

V

I

I

A

V

G

G

L

L

G

G

A

I

E

Q

G

G

Y

Y

P

L

V

L

A

A

V

L

R

R

active site: P10 (= P11), N11 (= N12), R18 (= R19), Y23 (= Y24), N74 (= N73), G77 (= G76), E98 (= E97), H100 (= H99), R107 (= R106)
binding 3,4-dihydroxy-5-(3-nitrophenoxy)benzoic acid: E19 (= E20), Y23 (= Y24), N74 (= N73), G76 (≠ A75), H100 (= H99), I101 (= I100), S102 (= S101), R111 (≠ Y110)

4v0sA Crystal structure of mycobacterium tuberculosis type ii dehydroquinase d88n mutant inhibited by a 3-dehydroquinic acid derivative
51% identity, 91% coverage: 5:136/145 of query aligns to 5:132/140 of 4v0sA

query
sites
4v0sA

I

V

H
x
N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

R

R

L
|
L

G

G

R

R

R
|
R

E

E

P

P

A

A

I

V

Y
|
Y

G

G

T

G

T

T

L

H

A

D

E

E

I

L

E

V

A

A

L

L

C

I

R

E

Q

R

E

E

A

A

G

A

D

E

S

L

P

G

L

L

-

K

-

A

A
x
V

F

V

R
|
R

Q

Q

T

S

N

D

W

S

E

E

G

A

Q

Q

L

L

I

L

D

D

W
|
W

V

I

H

H

E
x
Q

A

A

I

A

D

D

A

A

G

E

A

P

L

V

V

I

I

L

N
|
N

P

A

A
x
G

G
|
G

L

L

S

T

F

H

T

T

S

S

V

V

S

A

L

L

L
x
R

D
x
N

A

A

L

C

K

A

M

E

F

L

P

S

G

A

P

P

L

L

I

I

E
|
E

L

V

H
|
H

I
|
I

S
|
S

N

N

V

V

H

H

R

A

R

-

E

-

P

-

L

-

Y

-

H

-

H

H

S

S

Y

Y

V

L

S

S

T

P

V

I

A

A

T

T

A

G

V

V

I

I

A

V

G

G

L

L

G

G

A

I

E

Q

G

G

Y

Y

P

L

V

L

A

A

V

L

R

R

active site: P11 (= P11), N12 (= N12), R19 (= R19), Y24 (= Y24), N75 (= N73), G78 (= G76), E99 (= E97), H101 (= H99)
binding (1R,2S,4S,5R)-2-(2,3,4,5,6-pentafluorophenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: N6 (≠ H6), N12 (= N12), L16 (= L16), R19 (= R19), Y24 (= Y24), V48 (≠ A46), R50 (= R48), W61 (= W59), Q64 (≠ E62), N75 (= N73), G77 (≠ A75), G78 (= G76), H101 (= H99), I102 (= I100), S103 (= S101)
binding 3,4-dihydroxy-2-[(2,3,4,5,6-pentafluorophenyl)methyl]benzoic acid: R87 (≠ L85), N88 (≠ D86)

Query Sequence

>WP_085120678.1 NCBI__GCF_900177295.1:WP_085120678.1
MSTAIHVLNGPNLNRLGRREPAIYGTTTLAEIEALCRQEAGDSPLAFRQTNWEGQLIDWV
HEAIDAAGALVINPAGLSFTSVSLLDALKMFPGPLIELHISNVHRREPLYHHSYVSTVAT
AVIAGLGAEGYPVAVRAAKRLLAAG

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