SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_020176525.1 NCBI__GCF_000385335.1:WP_020176525.1 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, 93% coverage: 5:142/149 of query aligns to 10:148/157 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

1v1jA Crystal structure of type ii dehydroquintae dehydratase from streptomyces coelicolor in complex with 3-fluoro (see paper)
53% identity, 93% coverage: 5:142/149 of query aligns to 9:147/150 of 1v1jA

query
sites
1v1jA

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active site: P15 (= P11), N16 (= N12), R23 (= R19), Y28 (= Y24), N79 (= N75), A82 (= A78), E104 (= E99), H106 (= H101), R113 (= R108)
binding 2-anhydro-3-fluoro-quinic acid: Y28 (= Y24), N79 (= N75), A81 (≠ G77), A82 (= A78), H85 (= H81), H106 (= H101), I107 (≠ L102), S108 (= S103), R117 (= R112)

2cjfA Type ii dehydroquinase inhibitor complex (see paper)
53% identity, 93% coverage: 5:142/149 of query aligns to 8:146/149 of 2cjfA

query
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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 (= L15), L19 (= L16), R22 (= R19), Y27 (= Y24), N78 (= N75), A80 (≠ G77), A81 (= A78), H84 (= H81), H105 (= H101), I106 (≠ L102), S107 (= S103), R116 (= R112)

2bt4A Type ii dehydroquinase inhibitor complex (see paper)
53% identity, 93% coverage: 5:142/149 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 (= N12), L18 (= L15), R22 (= R19), Y27 (= Y24), N78 (= N75), A80 (≠ G77), A81 (= A78), H84 (= H81), H105 (= H101), I106 (≠ L102), S107 (= S103), R116 (= R112)

1gu1A Crystal structure of type ii dehydroquinase from streptomyces coelicolor complexed with 2,3-anhydro-quinic acid (see paper)
53% identity, 93% coverage: 5:142/149 of query aligns to 8:146/149 of 1gu1A

query
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1gu1A

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active site: P14 (= P11), N15 (= N12), R22 (= R19), Y27 (= Y24), N78 (= N75), A81 (= A78), E103 (= E99), H105 (= H101), R112 (= R108)
binding 2,3 -anhydro-quinic acid: Y27 (= Y24), N78 (= N75), A80 (≠ G77), A81 (= A78), H84 (= H81), H105 (= H101), I106 (≠ L102), S107 (= S103), R116 (= R112)
binding glycerol: N15 (= N12), L16 (= L13), L19 (= L16), Y27 (= Y24)

1gtzA Structure of streptomyces coelicolor type ii dehydroquinase r23a mutant in complex with dehydroshikimate (see paper)
53% identity, 93% coverage: 5:142/149 of query aligns to 8:146/149 of 1gtzA

query
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1gtzA

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active site: P14 (= P11), N15 (= N12), A22 (≠ R19), Y27 (= Y24), N78 (= N75), A81 (= A78), E103 (= E99), H105 (= H101), R112 (= R108)
binding 3-dehydroshikimate: Y27 (= Y24), A80 (≠ G77), A81 (= A78), H84 (= H81), H105 (= H101), I106 (≠ L102), S107 (= S103), R116 (= R112)

8idrC Crystal structure of apo-form of dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
48% identity, 97% coverage: 5:148/149 of query aligns to 4:146/147 of 8idrC

query
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binding citrate anion: N74 (= N75), G76 (= G77), H100 (= H101), I101 (≠ L102), S102 (= S103)

5ydbA Crystal structure of the complex of type ii dehydroquinate dehydratase from acinetobacter baumannii with dehydroquinic acid at 1.76 angstrom resolution
53% identity, 90% coverage: 4:137/149 of query aligns to 2:136/145 of 5ydbA

query
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A

R
|
R

E

E

S

A

Y

F

R
|
R

H

H

S

S

F

Y

I

L

S

S

G

D

A

K

A

A

R

I

G

G

I

V

I

I

M

C

G

G

L

L

G

G

A

A

L

K

G

G

Y

Y

E

S

L

F

A

A

L

L

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N74 (= N75), A77 (= A78), E98 (= E99), H100 (= H101), R107 (= R108)
binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: N74 (= N75), A76 (≠ G77), A77 (= A78), H80 (= H81), H100 (= H101), L101 (= L102), S102 (= S103), R111 (= R112)

5b6pB Structure of the dodecameric type-ii dehydrogenate dehydratase from acinetobacter baumannii at 2.00 a resolution (see paper)
53% identity, 90% coverage: 4:137/149 of query aligns to 2:136/145 of 5b6pB

query
sites
5b6pB

T

T

I

I

H

L

V

V

L

I

N

H

G

G

P
|
P

N
|
N

L

L

N

N

L

L

G

G

S

K

R
|
R

E

E

P

P

E

E

T

V

Y
|
Y

G

G

T

H

Q

L

T

T

L

L

A

D

D

N

I

I

E

N

A

R

K

Q

L

L

A

I

A

A

I

Q

C

A

K

E

T

Q

H

A

G

S

V

I

A

T

L

L

Q

D

F

T

R

F

Q

Q

S

S

N

N

H

W

E

E

G

G

E

A

L

I

V

V

T

D

W

R

I

I

Q

H

E

Q

A

A

G

Q

K

T

A

E

G

G

-

V

D

K

P

L

I

I

N
|
N

A

P

G

A

A
|
A

Y

L

S

T

H

H

T

T

S

S

I

V

A

A

L

L

I

R

D

D

A

A

I

L

K

L

G

G

T

V

N

A

A

I

K

P

V

F

I

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

Y

F

R

R

H

H

S

S

F

Y

I

L

S

S

G

D

A

K

A

A

R

I

G

G

I

V

I

I

M

C

G

G

L

L

G

G

A

A

L

K

G

G

Y

Y

E

S

L

F

A

A

L

L

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N74 (= N75), A77 (= A78), E98 (= E99), H100 (= H101), R107 (= R108)
binding sulfate ion: N74 (= N75), H100 (= H101), L101 (= L102), S102 (= S103)

Q48255 3-dehydroquinate dehydratase; 3-dehydroquinase; Type II DHQase; EC 4.2.1.10 from Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacter pylori) (see paper)
47% identity, 97% coverage: 5:149/149 of query aligns to 3:150/167 of Q48255

query
sites
Q48255

I

I

H

L

V

V

L

I

N

Q

G

G

P

P

N

N

L

L

N

N

L

M

L

L

G

G

S

H

R

R

E

D

P

P

E

R

T

L

Y

Y

G

G

T

M

Q

V

T

T

L

L

A

D

D

Q

I

I

E

H

A

E

K

I

L

M

A

Q

A

T

I

F

C

V

K

K

T

Q

H

G

G

N

-

L

-

D

V

V

A

E

L

L

Q

E

F

F

R

F

Q

Q

S

T

N

N

H

F

E

E

G

G

E

E

L

I

V

I

T

D

W

K

I

I

Q

Q

E

E

A

S

-

V

G

G

K

S

A

D

G

Y

D

E

P

G

I

I

N
|
N

A

P

G

G

A

A

Y

F

S

S

H
|
H

T

T

S

S

I

I

A

A

L

I

I

A

D
|
D

A

A

I

I

K

M

G

L

T

A

N

G

A

K

K

P

V

V

I

I

E

E

V

V

H

H

L

L

S

T

N

N

I

I

H

Q

A

A

R

R

E

E

S

E

Y

F

R
|
R

H

K

H

N

S

S

F

Y

I

T

S

G

G

A

A

A

A

C

R

G

G

G

I

V

I

I

M

M

G

G

L

F

G

G

A

P

L

L

G

G

Y

Y

E

N

L

M

A

A

L

L

T

M

A

A

I

M

F

V

A

N

D

I

M

L

A

A

K

E

S

M

E

K

S

A

N76 (= N75) binding substrate
H82 (= H81) binding substrate
D89 (= D88) binding substrate
R113 (= R112) binding substrate

4b6rA Structure of helicobacter pylori type ii dehydroquinase inhibited by (2s)-2-(4-methoxy)benzyl-3-dehydroquinic acid (see paper)
47% identity, 97% coverage: 5:149/149 of query aligns to 3:150/157 of 4b6rA

query
sites
4b6rA

I

I

H

L

V

V

L

I

N

Q

G

G

P
|
P

N
|
N

L

L

N

N

L

M

L

L

G

G

S

H

R
|
R

E

D

P

P

E

R

T

L

Y
|
Y

G

G

T

M

Q

V

T

T

L

L

A

D

D

Q

I

I

E

H

A

E

K

I

L

M

A

Q

A

T

I

F

C

V

K

K

T

Q

H

G

G

N

-

L

-

D

V

V

A

E

L

L

Q

E

F

F

R

F

Q

Q

S

T

N

N

H

F

E

E

G

G

E

E

L

I

V

I

T

D

W

K

I

I

Q

Q

E

E

A

S

-

V

G

G

K

S

A

D

G

Y

D

E

P

G

I

I

N
|
N

A

P

G
|
G

A
|
A

Y

F

S

S

H
|
H

T

T

S

S

I

I

A

A

L

I

I

A

D
|
D

A

A

I

I

K

M

G
x
L

T

A

N

G

A

K

K

P

V

V

I

I

E
|
E

V

V

H
|
H

L
|
L

S
x
T

N

N

I

I

H

Q

A

A

R
|
R

E

E

S

E

Y

F

R
|
R

H

K

H

N

S

S

F

Y

I

T

S

G

G

A

A

A

A

C

R

G

G

G

I

V

I

I

M

M

G

G

L

F

G

G

A

P

L

L

G

G

Y

Y

E

N

L

M

A

A

L

L

T

M

A

A

I

M

F

V

A

N

D

I

M

L

A

A

K

E

S

M

E

K

S

A

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N76 (= N75), A79 (= A78), E100 (= E99), H102 (= H101), R109 (= R108)
binding (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid: Y22 (= Y24), N76 (= N75), G78 (= G77), A79 (= A78), H82 (= H81), D89 (= D88), L93 (≠ G92), H102 (= H101), L103 (= L102), T104 (≠ S103), R113 (= R112)

8iduA Crystal structure of substrate bound-form dehydroquinate dehydratase from corynebacterium glutamicum (see paper)
47% identity, 95% coverage: 5:146/149 of query aligns to 4:144/145 of 8iduA

query
sites
8iduA

I

I

H

L

V

L

L

L

N

N

G

G

P

P

N

N

L

L

N

N

L

M

L

L

G

G

S

K

R

A

E

E

P

P

E

D

T

I

Y
|
Y

G

G

T

H

Q

D

T

T

L

L

A

E

D

D

I

V

E

V

A

A

K

L

L

A

A

T

A

A

I

E

C

A

K

A

T

K

H

H

G

G

V

L

A

E

L

V

Q

E

F

A

R

L

Q

Q

S

S

N

N

H

H

E

E

G

G

E

E

L

L

V

I

T

D

W

A

I

L

Q

H

E

N

A

A

G

R

K

G

A

T

G

H

D

I

P

G

I

C

I

V

I

I

N
|
N

A

P

G
|
G

A
x
G

Y

L

S

T

H
|
H

T

T

S

S

I

V

A

A

L

L

I

L

D

D

A

A

I

V

K

K

G

A

T

S

N

E

A

L

K

P

V

T

I

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

Y

F

R
|
R

H

H

S

S

F

Y

I

I

S

S

G

L

A

A

R

V

G

S

I

V

I

I

M

A

G

G

L

A

G

G

A

I

L

Q

G

G

Y

Y

E

R

L

F

A

A

L

V

T

D

A

-

I

I

F

L

A

A

D

N

M

L

A

K

K

K

binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: Y23 (= Y24), N74 (= N75), G76 (= G77), G77 (≠ A78), H80 (= H81), H100 (= H101), I101 (≠ L102), S102 (= S103), R111 (= R112)

2xd9A Structure of helicobacter pylori type ii dehydroquinase in complex with inhibitor compound (4r,6r,7s)-4,6,7-trihydroxy-2-((e)-prop-1- enyl)-4,5,6,7-tetrahydrobenzo(b)thiophene-4-carboxylic acid (see paper)
47% identity, 97% coverage: 5:149/149 of query aligns to 3:150/153 of 2xd9A

query
sites
2xd9A

I

I

H

L

V

V

L

I

N

Q

G

G

P
|
P

N
|
N

L

L

N

N

L

M

L
|
L

G

G

S

H

R
|
R

E

D

P

P

E

R

T

L

Y
|
Y

G

G

T

M

Q

V

T

T

L

L

A

D

D

Q

I

I

E

H

A

E

K

I

L

M

A

Q

A

T

I

F

C

V

K

K

T

Q

H

G

G

N

-

L

-

D

V

V

A

E

L

L

Q

E

F

F

R

F

Q

Q

S

T

N

N

H

F

E

E

G

G

E

E

L

I

V

I

T

D

W

K

I

I

Q

Q

E

E

A

S

-

V

G

G

K

S

A

D

G

Y

D

E

P

G

I

I

N
|
N

A

P

G
|
G

A
|
A

Y

F

S

S

H
|
H

T

T

S

S

I

I

A

A

L

I

I

A

D

D

A

A

I

I

K

M

G

L

T

A

N

G

A

K

K

P

V

V

I

I

E
|
E

V

V

H
|
H

L
|
L

S
x
T

N

N

I

I

H

Q

A

A

R
|
R

E

E

S

E

Y

F

R
|
R

H

K

H

N

S

S

F

Y

I

T

S

G

G

A

A

A

A

C

R

G

G

G

I

V

I

I

M

M

G

G

L

F

G

G

A

P

L

L

G

G

Y

Y

E

N

L

M

A

A

L

L

T

M

A

A

I

M

F

V

A

N

D

I

M

L

A

A

K

E

S

M

E

K

S

A

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N76 (= N75), A79 (= A78), E100 (= E99), H102 (= H101), R109 (= R108)
binding (4r,6r,7s)-4,6,7-trihydroxy-2-[(1e)-prop-1-en-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid: N10 (= N12), L14 (= L16), Y22 (= Y24), N76 (= N75), G78 (= G77), A79 (= A78), H82 (= H81), H102 (= H101), L103 (= L102), T104 (≠ S103), R113 (= R112)

2wksA Structure of helicobacter pylori type ii dehydroquinase with a new carbasugar-thiophene inhibitor. (see paper)
47% identity, 97% coverage: 5:149/149 of query aligns to 3:150/153 of 2wksA

query
sites
2wksA

I

I

H

L

V

V

L

I

N

Q

G

G

P
|
P

N
|
N

L
|
L

N

N

L

M

L

L

G

G

S

H

R
|
R

E

D

P

P

E

R

T

L

Y
|
Y

G

G

T

M

Q

V

T

T

L

L

A

D

D

Q

I

I

E

H

A

E

K

I

L

M

A

Q

A

T

I

F

C

V

K

K

T

Q

H

G

G

N

-

L

-

D

V

V

A

E

L

L

Q

E

F

F

R

F

Q

Q

S

T

N

N

H

F

E

E

G

G

E

E

L

I

V

I

T

D

W

K

I

I

Q

Q

E

E

A

S

-

V

G

G

K

S

A

D

G

Y

D

E

P

G

I

I

N
|
N

A

P

G
|
G

A
|
A

Y

F

S

S

H
|
H

T

T

S

S

I

I

A

A

L

I

I

A

D

D

A

A

I

I

K

M

G

L

T

A

N

G

A

K

K

P

V

V

I

I

E
|
E

V

V

H
|
H

L
|
L

S
x
T

N

N

I

I

H

Q

A

A

R
|
R

E

E

S

E

Y

F

R
|
R

H

K

H

N

S

S

F

Y

I

T

S

G

G

A

A

A

A

C

R

G

G

G

I

V

I

I

M

M

G

G

L

F

G

G

A

P

L

L

G

G

Y

Y

E

N

L

M

A

A

L

L

T

M

A

A

I

M

F

V

A

N

D

I

M

L

A

A

K

E

S

M

E

K

S

A

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N76 (= N75), A79 (= A78), E100 (= E99), H102 (= H101), R109 (= R108)
binding (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid: L11 (= L13), Y22 (= Y24), N76 (= N75), G78 (= G77), A79 (= A78), H82 (= H81), H102 (= H101), L103 (= L102), T104 (≠ S103), R113 (= R112)

4b6sA Structure of helicobacter pylori type ii dehydroquinase inhibited by (2s)-2-perfluorobenzyl-3-dehydroquinic acid (see paper)
47% identity, 97% coverage: 5:149/149 of query aligns to 3:150/158 of 4b6sA

query
sites
4b6sA

I

I

H

L

V

V

L

I

N

Q

G

G

P
|
P

N
|
N

L

L

N

N

L

M

L
|
L

G

G

S

H

R
|
R

E

D

P

P

E

R

T

L

Y
|
Y

G

G

T

M

Q

V

T

T

L

L

A

D

D

Q

I

I

E

H

A

E

K

I

L

M

A

Q

A

T

I

F

C

V

K

K

T

Q

H

G

G

N

-

L

-

D

V

V

A

E

L

L

Q

E

F

F

R

F

Q

Q

S

T

N

N

H

F

E

E

G

G

E

E

L

I

V

I

T

D

W

K

I

I

Q

Q

E

E

A

S

-

V

G

G

K

S

A

D

G

Y

D

E

P

G

I

I

N
|
N

A

P

G
|
G

A
|
A

Y

F

S

S

H
|
H

T

T

S

S

I

I

A

A

L

I

I

A

D

D

A

A

I

I

K

M

G

L

T

A

N

G

A

K

K

P

V

V

I

I

E
|
E

V

V

H
|
H

L
|
L

S
x
T

N

N

I

I

H

Q

A

A

R
|
R

E

E

S

E

Y

F

R
|
R

H

K

H

N

S

S

F

Y

I

T

S

G

G

A

A

A

A

C

R

G

G

G

I

V

I

I

M

M

G

G

L

F

G

G

A

P

L

L

G

G

Y

Y

E

N

L

M

A

A

L

L

T

M

A

A

I

M

F

V

A

N

D

I

M

L

A

A

K

E

S

M

E

K

S

A

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N76 (= N75), A79 (= A78), E100 (= E99), H102 (= H101), R109 (= 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), Y22 (= Y24), N76 (= N75), G78 (= G77), A79 (= A78), H82 (= H81), H102 (= H101), L103 (= L102), T104 (≠ S103), R113 (= R112)

2xdaA Structure of helicobacter pylori type ii dehydroquinase in complex with inhibitor compound (4r,6r,7s)-2-(2-cyclopropyl)ethyl-4,6,7- trihydroxy-4,5,6,7-tetrahydrobenzo(b)thiophene-4-carboxylic acid (see paper)
47% identity, 97% coverage: 5:149/149 of query aligns to 3:150/150 of 2xdaA

query
sites
2xdaA

I

I

H

L

V

V

L

I

N

Q

G

G

P
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P

N
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N

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L

N

N

L
x
M

L

L

G

G

S

H

R
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R

E

D

P

P

E

R

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Y
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Y

G

G

T

M

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V

T

T

L

L

A

D

D

Q

I

I

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H

A

E

K

I

L

M

A

Q

A

T

I

F

C

V

K

K

T

Q

H

G

G

N

-

L

-

D

V

V

A

E

L

L

Q

E

F

F

R

F

Q

Q

S

T

N

N

H

F

E

E

G

G

E

E

L

I

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I

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W

K

I

I

Q

Q

E

E

A

S

-

V

G

G

K

S

A

D

G

Y

D

E

P

G

I

I

N
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N

A

P

G

G

A
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A

Y

F

S

S

H
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H

T

T

S

S

I

I

A

A

L

I

I

A

D

D

A

A

I

I

K

M

G

L

T

A

N

G

A

K

K

P

V

V

I

I

E
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E

V

V

H
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H

L
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L

S
x
T

N

N

I

I

H

Q

A

A

R
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R

E

E

S

E

Y

F

R
|
R

H

K

H

N

S

S

F

Y

I

T

S

G

G

A

A

A

A

C

R

G

G

G

I

V

I

I

M

M

G

G

L

F

G

G

A

P

L

L

G

G

Y

Y

E

N

L

M

A

A

L

L

T

M

A

A

I

M

F

V

A

N

D

I

M

L

A

A

K

E

S

M

E

K

S

A

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N76 (= N75), A79 (= A78), E100 (= E99), H102 (= H101), R109 (= R108)
binding (4r,6r,7s)-2-(2-cyclopropylethyl)-4,6,7-trihydroxy-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid: N10 (= N12), L11 (= L13), M13 (≠ L15), Y22 (= Y24), N76 (= N75), A79 (= A78), H82 (= H81), H102 (= H101), L103 (= L102), T104 (≠ S103), R113 (= R112)

2xb9A Structure of helicobacter pylori type ii dehydroquinase in complex with inhibitor compound (2r)-2-(4-methoxybenzyl)-3-dehydroquinic acid (see paper)
47% identity, 97% coverage: 5:149/149 of query aligns to 3:150/158 of 2xb9A

query
sites
2xb9A

I

I

H

L

V

V

L

I

N

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G

G

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P

N
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N

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N

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G

G

S

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R
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R

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D

P

P

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Y
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Y

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G

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M

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T

T

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L

A

D

D

Q

I

I

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H

A

E

K

I

L

M

A

Q

A

T

I

F

C

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K

T

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H

G

G

N

-

L

-

D

V

V

A

E

L

L

Q

E

F

F

R

F

Q

Q

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T

N

N

H

F

E

E

G

G

E

E

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I

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I

T

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W

K

I

I

Q

Q

E

E

A

S

-

V

G

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K

S

A

D

G

Y

D

E

P

G

I

I

N
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N

A

P

G

G

A
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A

Y

F

S

S

H
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H

T

T

S

S

I

I

A

A

L

I

I

A

D

D

A

A

I

I

K

M

G

L

T

A

N

G

A

K

K

P

V

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I

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E
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E

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V

H
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H

L
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L

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x
T

N

N

I

I

H

Q

A

A

R
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R

E

E

S

E

Y

F

R
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R

H

K

H

N

S

S

F

Y

I

T

S

G

G

A

A

A

A

C

R

G

G

G

I

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I

I

M

M

G

G

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F

G

G

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P

L

L

G

G

Y

Y

E

N

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M

A

A

L

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T

M

A

A

I

M

F

V

A

N

D

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L

A

A

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E

S

M

E

K

S

A

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N76 (= N75), A79 (= A78), E100 (= E99), H102 (= H101), R109 (= R108)
binding (1r,2r,4s,5r)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid: N10 (= N12), Y22 (= Y24), N76 (= N75), A79 (= A78), H82 (= H81), H102 (= H101), L103 (= L102), T104 (≠ S103), R113 (= R112)

1j2yA Crystal structure of the type ii 3-dehydroquinase (see paper)
47% identity, 97% coverage: 5:149/149 of query aligns to 3:150/158 of 1j2yA

query
sites
1j2yA

I

I

H

L

V

V

L

I

N

Q

G

G

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P

N
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N

L

L

N

N

L

M

L

L

G

G

S

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R
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R

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D

P

P

E

R

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Y
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Y

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T

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D

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I

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A

E

K

I

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M

A

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K

T

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H

G

G

N

-

L

-

D

V

V

A

E

L

L

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E

F

F

R

F

Q

Q

S

T

N

N

H

F

E

E

G

G

E

E

L

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I

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W

K

I

I

Q

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E

E

A

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-

V

G

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S

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Y

D

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G

I

I

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N

A

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G
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G

A
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A

Y

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H
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H

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T

S

S

I

I

A

A

L

I

I

A

D

D

A

A

I

I

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A

N

G

A

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K

P

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V

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I

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E

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V

H
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H

L
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L

S
x
T

N

N

I

I

H

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A

A

R
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R

E

E

S

E

Y

F

R
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R

H

K

H

N

S

S

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Y

I

T

S

G

G

A

A

A

A

C

R

G

G

G

I

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I

I

M

M

G

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F

G

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L

L

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G

Y

Y

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A

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M

A

A

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A

N

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A

A

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S

A

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N76 (= N75), A79 (= A78), E100 (= E99), H102 (= H101), R109 (= R108)
binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: Y22 (= Y24), N76 (= N75), G78 (= G77), H82 (= H81), H102 (= H101), L103 (= L102), T104 (≠ S103), R113 (= R112)

2c4wA Type ii dehydroquinase from h. Pylori in complex with ah9095 (see paper)
47% identity, 97% coverage: 5:149/149 of query aligns to 12:159/168 of 2c4wA

query
sites
2c4wA

I

I

H

L

V

V

L

I

N

Q

G

G

P
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P

N
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N

L
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L

N

N

L

M

L
|
L

G

G

S

H

R
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R

E
x
D

P

P

E

R

T

L

Y
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Y

G

G

T

M

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V

T

T

L

L

A

D

D

Q

I

I

E

H

A

E

K

I

L

M

A

Q

A

T

I

F

C

V

K

K

T

Q

H

G

G

N

-

L

-

D

V

V

A

E

L

L

Q

E

F

F

R

F

Q

Q

S

T

N

N

H

F

E

E

G

G

E

E

L

I

V

I

T

D

W

K

I

I

Q

Q

E

E

A

S

-

V

G

G

K

S

A

E

G

Y

D

E

P

G

I

I

N
|
N

A

P

G
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G

A
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A

Y

F

S

S

H
|
H

T

T

S

S

I

I

A

A

L

I

I

A

D

D

A

A

I

I

K

M

G

L

T

A

N

G

A

K

K

P

V

V

I

I

E
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E

V

V

H
|
H

L
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L

S
x
T

N

N

I
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I

H

Q

A

A

R
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R

E

E

S

E

Y

F

R
|
R

H

K

H

N

S

S

F

Y

I

T

S

G

G

A

A

A

A

C

R

G

G

G

I

V

I

I

M

M

G

G

L

F

G

G

A

P

L

L

G

G

Y

Y

E

N

L

M

A

A

L

L

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M

A

A

I

M

F

V

A

N

D

I

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A

A

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A

active site: P18 (= P11), N19 (= N12), R26 (= R19), Y31 (= Y24), N85 (= N75), A88 (= A78), E109 (= E99), H111 (= H101), R118 (= R108)
binding n-tetrazol-5-yl 9-oxo-9h-xanthene-2 sulphonamide: L20 (= L13), L23 (= L16), D27 (≠ E20), G87 (= G77), H91 (= H81), H111 (= H101), L112 (= L102), T113 (≠ S103), I115 (= I105), R122 (= R112)

4cl0A Structure of the mycobacterium tuberculosis type ii dehydroquinase inhibited by a 3-dehydroquinic acid derivative
47% identity, 89% coverage: 5:137/149 of query aligns to 3:135/140 of 4cl0A

query
sites
4cl0A

I

V

H

N

V

V

L

I

N

N

G

G

P
|
P

N
|
N

L

L

N

G

L

R

L

L

G

G

S

R

R
|
R

E

E

P

P

E

A

T

V

Y
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Y

G

G

T

G

Q

T

T

T

L

H

A

D

D

E

I

L

E

V

A

A

K

L

L

I

A

E

A

R

I

E

C

A

K

A

T

E

H

L

G

G

V

L

A

K

L

A

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V

F

V

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R

Q

Q

S

S

N

D

H

S

E

E

G

A

E

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L

L

V

L

T

D

W

W

I

I

Q

H

E

Q

A

A

G

A

K

D

A

A

G

A

D

E

P

P

I

V

I

I

I

L

N
|
N

A

A

G
|
G

A
x
G

Y

L

S

T

H
|
H

T

T

S

S

I

V

A

A

L

L

I

R

D

D

A

A

I

C

K

A

G

E

T

L

N

S

A

A

K

P

V

L

I

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

Y

F

R
|
R

H

R

H

H

S

S

F

Y

I

L

S

S

G

P

A

I

A

A

R

T

G

G

I

V

I

I

M

V

G

G

L

L

G

G

A

I

L

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G

G

Y

Y

E

L

L

L

A

A

L

L

active site: P9 (= P11), N10 (= N12), R17 (= R19), Y22 (= Y24), N73 (= N75), G76 (≠ A78), E97 (= E99), H99 (= H101), R106 (= R108)
binding (2r)-2-methyl-3-dehydroquinic acid: R17 (= R19), Y22 (= Y24), N73 (= N75), G75 (= G77), G76 (≠ A78), H79 (= H81), H99 (= H101), I100 (≠ L102), S101 (= S103), R110 (= R112)

Query Sequence

>WP_020176525.1 NCBI__GCF_000385335.1:WP_020176525.1
MTKTIHVLNGPNLNLLGSREPETYGTQTLADIEAKLAAICKTHGVALQFRQSNHEGELVT
WIQEAGKAGDPIIINAGAYSHTSIALIDAIKGTNAKVIEVHLSNIHARESYRHHSFISGA
ARGIIMGLGALGYELALTAIFADMAKSES

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