SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_012675785.1 NCBI__GCF_000021565.1:WP_012675785.1 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)

O66440 3-dehydroquinate dehydratase; 3-dehydroquinase; Type I DHQase; Type I dehydroquinase; DHQ1; EC 4.2.1.10 from Aquifex aeolicus (strain VF5) (see paper)
43% identity, 96% coverage: 8:227/229 of query aligns to 2:219/219 of O66440

query
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O66440

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R61 (= R67) binding
H116 (= H125) active site, Proton donor/acceptor
K142 (= K150) active site, Schiff-base intermediate with substrate
R180 (= R189) binding

Q6GII7 3-dehydroquinate dehydratase; 3-dehydroquinase; Type I DHQase; Type I dehydroquinase; DHQ1; EC 4.2.1.10 from Staphylococcus aureus (strain MRSA252) (see paper)
33% identity, 86% coverage: 29:225/229 of query aligns to 30:238/238 of Q6GII7

query
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Q6GII7

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R70 (= R67) binding
H133 (= H125) active site, Proton donor/acceptor
K160 (= K150) active site, Schiff-base intermediate with substrate
R202 (= R189) binding
Q225 (= Q212) binding

1sfjA 2.4a crystal structure of staphylococcus aureus type i 3- dehydroquinase, with 3-dehydroquinate bound (see paper)
33% identity, 86% coverage: 29:225/229 of query aligns to 24:227/227 of 1sfjA

query
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1sfjA

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active site: Q63 (≠ E71), H122 (= H125), K149 (= K150)
binding 3-dehydroshikimate: E29 (= E34), R31 (= R36), R59 (= R67), K149 (= K150), R191 (= R189), Y203 (= Y201), A211 (= A209), Q214 (= Q212)

6sfhA Crystal structure of dhq1 from staphylococcus aureus covalently modified by ligand 7 (see paper)
33% identity, 86% coverage: 29:225/229 of query aligns to 29:237/237 of 6sfhA

query
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6sfhA

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active site: Q73 (≠ E71), H132 (= H125), K159 (= K150)
binding (1~{S},3~{S},4~{S},5~{R})-3-(aminomethyl)-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid: E34 (= E34), R36 (= R36), R69 (= R67), H132 (= H125), K159 (= K150), R201 (= R189), Y213 (= Y201), A221 (= A209), Q224 (= Q212)

8b2aBBB 3-dehydroquinate dehydratase (see paper)
33% identity, 86% coverage: 29:225/229 of query aligns to 30:238/238 of 8b2aBBB

query
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8b2aBBB

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binding (4R,5R)-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylic acid: E35 (= E34), R37 (= R36), K160 (= K150), I192 (= I179), R202 (= R189), Y214 (= Y201), A222 (= A209), Q225 (= Q212)

3js3A Crystal structure of type i 3-dehydroquinate dehydratase (arod) from clostridium difficile with covalent reaction intermediate (see paper)
30% identity, 93% coverage: 7:218/229 of query aligns to 17:243/253 of 3js3A

query
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3js3A

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V

F

K

L

V

L

I

V

I

S

S

Y

N

H
|
H

D

D

F

F

E

N

K

K

T

T

P

P

S

K

E

K

D

E

E

E

I

I

Q

V

E

S

I

R

I

L

D

C

R

R

S

M

S

Q

-

E

-

L

F

G

G

A

D

D

I

L

I

P

K
|
K

F

I

A

A

F

V

M

M

V

P

K

Q

D

N

V

E

E

K

D

D

V

V

G

L

R

V

I

L

L

L

S

E

V

A

T

T

H

N

K

E

N

M

-

F

-

K

-

I

-

Y

R

A

D

D

K

R

K

P

I

I

V

I

S

T

I
x
M

G

S

M

M

G

S

D

G

L

M

G

G

K

V

I

I

T

S

R
|
R

V

L

A

C

G

G

F

E

F

I

F

F

G

G

S

S

L

A

I

L

T

T

Y
x
F

T

G

Y

A

I

A

G

K

E

S

S

V

V
x
S

A
|
A

P

P

G

G

Q

Q

I

I

E

S

V

F

K

K

E

E

L

L

active site: E87 (= E71), H144 (= H125), K171 (= K150)
binding 3-amino-4,5-dihydroxy-cyclohex-1-enecarboxylate: E47 (= E34), R49 (= R36), K171 (= K150), M204 (≠ I179), R214 (= R189), F226 (≠ Y201), S233 (≠ V208), A234 (= A209)

Q186A6 3-dehydroquinate dehydratase; 3-dehydroquinase; Type I DHQase; Type I dehydroquinase; DHQ1; EC 4.2.1.10 from Clostridioides difficile (strain 630) (Peptoclostridium difficile) (see paper)
30% identity, 93% coverage: 7:218/229 of query aligns to 17:243/255 of Q186A6

query
sites
Q186A6

P

P

L

K

I

I

A

C

L

V

P

P

L

I

-

I

-

G

-

K

D

N

D

K

R

K

D

D

L

I

E

I

S

K

K

E

L

A

S

K

Q

E

A

L

K

K

S

D

K

A

G

C

I

L

D

D

L

I

I

I

E
|
E

L
x
W

R
|
R

I

V

D

D

M

F

F

F

S

E

S

N

T

V

Q

E

S

N

-

I

D

K

Y

E

V

V

K

K

D

E

I

V

S

L

R

Y

K

E

V

L

K

R

D

S

-

Y

-

I

S

H

G

D

F

I

G

P

I

L

G

F

T

T

V

F

R
|
R

S

S

V

V

E

V

E

E

G

G

L

E

K

K

D

L

L

I

K

S

D

R

S

D

E

Y

R

Y

I

T

E

T

L

L

F

N

E

K

A

E

V

I

S

S

D

N

-

T

-

G

Y

L

A

V

D

D

I

L

I

I

D

D

I

V

E

E

L

L

-

F

R

M

S

G

E

D

R

E

L

V

H

I

E

D

D

E

L

V

V

V

K

N

L

F

C

A

R

H

D

K

K

K

E

E

K

V

F

K

L

V

L

I

V

I

S

S

Y

N

H
|
H

D

D

F

F

E

N

K

K

T

T

P

P

S

K

E

K

D

E

E

E

I

I

Q

V

E

S

I

R

I

L

D

C

R

R

S

M

S

Q

-

E

-

L

F

G

G

A

D

D

I

L

I

P

K
|
K

F

I

A

A

F

V

M

M

V

P

K

Q

D

N

V

E

E

K

D

D

V

V

G

L

R

V

I

L

L

L

S

E

V

A

T

T

H

N

K

E

N

M

-

F

-

K

-

I

-

Y

R

A

D

D

K

R

K

P

I

I

V

I

S

T

I

M

G

S

M

M

G

S

D

G

L

M

G

G

K

V

I

I

T

S

R
|
R

V

L

A

C

G

G

F

E

F

I

F

F

G

G

S

S

L

A

I

L

T

T

Y

F

T

G

Y

A

I

A

G

K

E

S

S

V

V
x
S

A

A

P

P

G

G

Q
|
Q

I

I

E

S

V

F

K

K

E

E

L

L

EWR 47:49 (≠ ELR 34:36) binding
R83 (= R67) binding
H144 (= H125) active site, Proton donor/acceptor
K171 (= K150) active site, Schiff-base intermediate with substrate
R214 (= R189) binding
S233 (≠ V208) binding
Q237 (= Q212) binding

4h3dB 1.95 angstrom crystal structure of of type i 3-dehydroquinate dehydratase (arod) from clostridium difficile with covalent modified comenic acid.
30% identity, 93% coverage: 7:218/229 of query aligns to 17:243/254 of 4h3dB

query
sites
4h3dB

P

P

L

K

I

I

A

C

L

V

P

P

L

I

-

I

-

G

-

K

D

N

D

K

R

K

D

D

L

I

E

I

S

K

K

E

L

A

S

K

Q

E

A

L

K

K

S

D

K

A

G

C

I

L

D

D

L

I

I

I

E

E

L

W

R

R

I

V

D

D

M

F

F

F

S

E

S

N

T

V

Q

E

S

N

-

I

D

K

Y

E

V

V

K

K

D

E

I

V

S

L

R

Y

K

E

V

L

K

R

D

S

-

Y

-

I

S

H

G

D

F

I

G

P

I

L

G

F

T

T

V

F

R

R

S

S

V

V

E

V

E
|
E

G

G

L

E

K

K

D

L

L

I

K

S

D

R

S

D

E

Y

R

Y

I

T

E

T

L

L

F

N

E

K

A

E

V

I

S

S

D

N

-

T

-

G

Y

L

A

V

D

D

I

L

I

I

D

D

I

V

E

E

L

L

-

F

R

M

S

G

E

D

R

E

L

V

H

I

E

D

D

E

L

V

V

V

K

N

L

F

C

A

R

H

D

K

K

K

E

E

K

V

F

K

L

V

L

I

V

I

S

S

Y

N

H
|
H

D

D

F

F

E

N

K

K

T

T

P

P

S

K

E

K

D

E

E

E

I

I

Q

V

E

S

I

R

I

L

D

C

R

R

S

M

S

Q

-

E

-

L

F

G

G

A

D

D

I

L

I

P

K
|
K

F

I

A

A

F

V

M

M

V

P

K

Q

D

N

V

E

E

K

D

D

V

V

G

L

R

V

I

L

L

L

S

E

V

A

T

T

H

N

K

E

N

M

-

F

-

K

-

I

-

Y

R

A

D

D

K

R

K

P

I

I

V

I

S

T

I
x
M

G

S

M

M

G

S

D

G

L

M

G

G

K

V

I

I

T

S

R
|
R

V

L

A

C

G

G

F

E

F

I

F

F

G

G

S

S

L

A

I

L

T

T

Y
x
F

T

G

Y

A

I

A

G

K

E

S

S

V

V

S

A

A

P

P

G

G

Q

Q

I

I

E

S

V

F

K

K

E

E

L

L

active site: E87 (= E71), H144 (= H125), K171 (= K150)
binding 5-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid: H144 (= H125), K171 (= K150), M204 (≠ I179), R214 (= R189), F226 (≠ Y201)

1l9wA Crystal structure of 3-dehydroquinase from salmonella typhi complexed with reaction product (see paper)
31% identity, 93% coverage: 7:218/229 of query aligns to 16:242/252 of 1l9wA

query
sites
1l9wA

P

P

L

K

I

I

A

I

L

V

P

S

L

L

D

M

D

G

R

R

D

D

L

I

E

N

S

S

K

V

L

K

S

A

Q

E

A

A

-

L

-

A

-

Y

K

R

S

E

K

A

G

T

I

F

D

D

L

I

I

L

E
|
E

L

W

R
|
R

I

V

D

D

M

H

F

F

-

M

-

D

-

I

S

A

S

S

T

T

Q

Q

S

S

D

-

Y

-

V

V

K

L

D

T

I

A

S

A

R

R

K

V

V

I

K

R

D

D

S

A

-

M

-

P

G

D

F

I

G

P

I

L

G

F

T

T

V

F

R
|
R

S

S

V

A

E

K

E
|
E

G

G

L

E

K

Q

D

T

L

I

K

T

D

T

S

Q

E

H

R

Y

I

L

E

T

L

L

F

N

E

R

A

A

V

A

S

I

D

D

-

S

-

G

Y

L

A

V

D

D

I

M

I

I

D

D

I

L

E

E

L

L

-

F

R

T

S

G

E

D

R

A

L

D

H

V

E

K

D

A

L

T

V

V

K

D

L

Y

C

A

R

H

D

A

K

H

E

N

K

V

F

Y

L

V

V

M

S

S

Y

N

H
|
H

D

D

F

F

E

H

K

Q

T

T

P

P

S

S

E

A

D

E

E

E

-

M

I

V

Q

S

E

R

I

L

I

R

D

K

R

M

S

Q

S

A

F

L

G

G

-

A

D

D

I

I

I

P

K
|
K

F

I

A

A

F

V

M

M

V

P

K

Q

D

S

V

K

E

H

D

D

V

V

G

L

R

T

I

L

L

L

S

T

V

A

T

T

-

L

-

E

-

M

-

Q

H

Q

K

H

N

Y

R

A

D

D

K

R

K

P

I

V

V

I

S

T

I

M

G

S

M

M

G

A

D

K

L

E

G

G

K

V

I

I

T

S

R
|
R

V

L

A

A

G

G

F

E

F

V

F

F

G

G

S

S

L

A

I

A

T

T

Y
x
F

T

G

Y

A

I

V

G

K

E

Q

S

A

V
x
S

A
|
A

P

P

G

G

Q
|
Q

I

I

E

A

V

V

K

N

E

D

L

L

active site: E86 (= E71), H143 (= H125), K170 (= K150)
binding 3-amino-4,5-dihydroxy-cyclohex-1-enecarboxylate: E46 (= E34), R48 (= R36), R82 (= R67), H143 (= H125), K170 (= K150), R213 (= R189), F225 (≠ Y201), S232 (≠ V208), A233 (= A209), Q236 (= Q212)

4clmB Structure of salmonella typhi type i dehydroquinase irreversibly inhibited with a 1,3,4-trihydroxyciclohexane-1-carboxylic acid derivative (see paper)
31% identity, 93% coverage: 7:218/229 of query aligns to 15:241/251 of 4clmB

query
sites
4clmB

P

P

L

K

I

I

A

I

L

V

P

S

L

L

D

M

D

G

R

R

D

D

L

I

E

N

S

S

K

V

L

K

S

A

Q

E

A

A

-

L

-

A

-

Y

K

R

S

E

K

A

G

T

I

F

D

D

L

I

I

L

E
|
E

L

W

R
|
R

I

V

D

D

M

H

F

F

-

M

-

D

-

I

S

A

S

S

T

T

Q

Q

S

S

D

-

Y

-

V

V

K

L

D

T

I

A

S

A

R

R

K

V

V

I

K

R

D

D

S

A

-

M

-

P

G

D

F

I

G

P

I

L

G

F

T

T

V

F

R
|
R

S

S

V

A

E

K

E
|
E

G

G

L

E

K

Q

D

T

L

I

K

T

D

T

S

Q

E

H

R

Y

I

L

E

T

L

L

F

N

E

R

A

A

V

A

S

I

D

D

-

S

-

G

Y

L

A

V

D

D

I

M

I

I

D

D

I

L

E

E

L

L

-

F

R

T

S

G

E

D

R

A

L

D

H

V

E

K

D

A

L

T

V

V

K

D

L

Y

C

A

R

H

D

A

K

H

E

N

K

V

F

Y

L

V

V

M

S

S

Y

N

H
|
H

D

D

F

F

E

H

K

Q

T

T

P

P

S

S

E

A

D

E

E

E

-

M

I

V

Q

L

E

R

I

L

I

R

D

K

R

M

S

Q

S

A

F

L

G

G

-

A

D

D

I

I

I

P

K
|
K

F

I

A

A

F

V

M

M

V

P

K

Q

D

S

V

K

E

H

D

D

V

V

G

L

R

T

I

L

L

L

S

T

V

A

T

T

-

L

-

E

-

M

-

Q

H

Q

K

H

N

Y

R

A

D

D

K

R

K

P

I

V

V

I

S

T

I

M

G

S

M
|
M

G

A

D

K

L

E

G

G

K

V

I

I

T

S

R
|
R

V

L

A

A

G

G

F

E

F

V

F

F

G

G

S

S

L

A

I

A

T

T

Y
x
F

T

G

Y

A

I

V

G

K

E

Q

S

A

V
x
S

A
|
A

P

P

G

G

Q
|
Q

I

I

E

A

V

V

K

N

E

D

L

L

active site: E85 (= E71), H142 (= H125), K169 (= K150)
binding (1~{S},3~{S},4~{R},5~{R})-3-methyl-1,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid: E45 (= E34), R47 (= R36), R81 (= R67), K169 (= K150), M204 (= M181), R212 (= R189), F224 (≠ Y201), S231 (≠ V208), A232 (= A209), Q235 (= Q212)

8b2cAAA 3-dehydroquinate dehydratase (see paper)
31% identity, 93% coverage: 7:218/229 of query aligns to 16:242/252 of 8b2cAAA

query
sites
8b2cAAA

P

P

L

K

I

I

A

I

L

V

P

S

L

L

D

M

D

G

R

R

D

D

L

I

E

N

S

S

K

V

L

K

S

A

Q

E

A

A

-

L

-

A

-

Y

K

R

S

E

K

A

G

T

I

F

D

D

L

I

I

L

E
|
E

L

W

R
|
R

I

V

D

D

M

H

F

F

-

M

-

D

-

I

S

A

S

S

T

T

Q

Q

S

S

D

-

Y

-

V

V

K

L

D

T

I

A

S

A

R

R

K

V

V

I

K

R

D

D

S

A

-

M

-

P

G

D

F

I

G

P

I

L

G

F

T

T

V

F

R

R

S

S

V

A

E

K

E

E

G

G

L

E

K

Q

D

T

L

I

K

T

D

T

S

Q

E

H

R

Y

I

L

E

T

L

L

F

N

E

R

A

A

V

A

S

I

D

D

-

S

-

G

Y

L

A

V

D

D

I

M

I

I

D

D

I

L

E

E

L

L

-

F

R

T

S

G

E

D

R

A

L

D

H

V

E

K

D

A

L

T

V

V

K

D

L

Y

C

A

R

H

D

A

K

H

E

N

K

V

F

Y

L

V

V

M

S

S

Y

N

H
|
H

D

D

F

F

E

H

K

Q

T

T

P

P

S

S

E

A

D

E

E

E

-

M

I

V

Q

L

E

R

I

L

I

R

D

K

R

M

S

Q

S

A

F

L

G

G

-

A

D

D

I

I

I

P

K
|
K

F

I

A

A

F

V

M

M

V

P

K

Q

D

S

V

K

E

H

D

D

V

V

G

L

R

T

I

L

L

L

S

T

V

A

T

T

-

L

-

E

-

M

-

Q

H

Q

K

H

N

Y

R

A

D

D

K

R

K

P

I

V

V

I

S

T

I

M

G

S

M
|
M

G

A

D

K

L

E

G

G

K

V

I

I

T

S

R
|
R

V

L

A

A

G

G

F

E

F

V

F

F

G

G

S

S

L

A

I

A

T

T

Y
x
F

T

G

Y

A

I

V

G

K

E

Q

S

A

V

S

A
|
A

P

P

G

G

Q
|
Q

I

I

E

A

V

V

K

N

E

D

L

L

binding (1~{S},2~{R},4~{R},5~{S},6~{S})-2,4,5-trihydroxy-7-oxabicyclo[4.1.0]heptane-2-carboxylic acid: E46 (= E34), R48 (= R36), H143 (= H125), K170 (= K150), M205 (= M181), R213 (= R189), F225 (≠ Y201), A233 (= A209), Q236 (= Q212)

8b2bAAA 3-dehydroquinate dehydratase (see paper)
31% identity, 93% coverage: 7:218/229 of query aligns to 16:242/252 of 8b2bAAA

query
sites
8b2bAAA

P

P

L

K

I

I

A

I

L

V

P

S

L

L

D

M

D

G

R

R

D

D

L

I

E

N

S

S

K

V

L

K

S

A

Q

E

A

A

-

L

-

A

-

Y

K

R

S

E

K

A

G

T

I

F

D

D

L

I

I

L

E
|
E

L

W

R
|
R

I

V

D

D

M

H

F

F

-

M

-

D

-

I

S

A

S

S

T

T

Q

Q

S

S

D

-

Y

-

V

V

K

L

D

T

I

A

S

A

R

R

K

V

V

I

K

R

D

D

S

A

-

M

-

P

G

D

F

I

G

P

I

L

G

F

T

T

V

F

R

R

S

S

V

A

E

K

E

E

G

G

L

E

K

Q

D

T

L

I

K

T

D

T

S

Q

E

H

R

Y

I

L

E

T

L

L

F

N

E

R

A

A

V

A

S

I

D

D

-

S

-

G

Y

L

A

V

D

D

I

M

I

I

D

D

I

L

E

E

L

L

-

F

R

T

S

G

E

D

R

A

L

D

H

V

E

K

D

A

L

T

V

V

K

D

L

Y

C

A

R

H

D

A

K

H

E

N

K

V

F

Y

L

V

V

M

S

S

Y

N

H
|
H

D

D

F

F

E

H

K

Q

T

T

P

P

S

S

E

A

D

E

E

E

-

M

I

V

Q

L

E

R

I

L

I

R

D

K

R

M

S

Q

S

A

F

L

G

G

-

A

D

D

I

I

I

P

K
|
K

F

I

A

A

F

V

M

M

V

P

K

Q

D

S

V

K

E

H

D

D

V

V

G

L

R

T

I

L

L

L

S

T

V

A

T

T

-

L

-

E

-

M

-

Q

H

Q

K

H

N

Y

R

A

D

D

K

R

K

P

I

V

V

I

S

T

I

M

G

S

M

M

G

A

D

K

L

E

G

G

K

V

I

I

T

S

R
|
R

V

L

A

A

G

G

F

E

F

V

F

F

G

G

S

S

L

A

I

A

T

T

Y
x
F

T

G

Y

A

I

V

G

K

E

Q

S

A

V
x
S

A
|
A

P

P

G

G

Q
|
Q

I

I

E

A

V

V

K

N

E

D

L

L

binding (4R,5R)-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylic acid: E46 (= E34), R48 (= R36), H143 (= H125), K170 (= K150), R213 (= R189), F225 (≠ Y201), S232 (≠ V208), A233 (= A209), Q236 (= Q212)

6sfeA Crystal structure of dhq1 from salmonella typhi covalently modified by compound 7 (see paper)
31% identity, 93% coverage: 7:218/229 of query aligns to 16:242/252 of 6sfeA

query
sites
6sfeA

P

P

L

K

I

I

A

I

L

V

P

S

L

L

D

M

D

G

R

R

D

D

L

I

E

N

S

S

K

V

L

K

S

A

Q

E

A

A

-

L

-

A

-

Y

K

R

S

E

K

A

G

T

I

F

D

D

L

I

I

L

E
|
E

L

W

R
|
R

I

V

D

D

M

H

F

F

-

M

-

D

-

I

S

A

S

S

T

T

Q

Q

S

S

D

-

Y

-

V

V

K

L

D

T

I

A

S

A

R

R

K

V

V

I

K

R

D

D

S

A

-

M

-

P

G

D

F

I

G

P

I

L

G

F

T

T

V

F

R
|
R

S

S

V

A

E

K

E
|
E

G

G

L

E

K

Q

D

T

L

I

K

T

D

T

S

Q

E

H

R

Y

I

L

E

T

L

L

F

N

E

R

A

A

V

A

S

I

D

D

-

S

-

G

Y

L

A

V

D

D

I

M

I

I

D

D

I

L

E

E

L

L

-

F

R

T

S

G

E

D

R

A

L

D

H

V

E

K

D

A

L

T

V

V

K

D

L

Y

C

A

R

H

D

A

K

H

E

N

K

V

F

Y

L

V

V

M

S

S

Y

N

H
|
H

D

D

F

F

E

H

K

Q

T

T

P

P

S

S

E

A

D

E

E

E

-

M

I

V

Q

L

E

R

I

L

I

R

D

K

R

M

S

Q

S

A

F

L

G

G

-

A

D

D

I

I

I

P

K
|
K

F

I

A

A

F

V

M

M

V

P

K

Q

D

S

V

K

E

H

D

D

V

V

G

L

R

T

I

L

L

L

S

T

V

A

T

T

-

L

-

E

-

M

-

Q

H

Q

K

H

N

Y

R

A

D

D

K

R

K

P

I

V

V

I

S

T

I

M

G

S

M

M

G

A

D

K

L

E

G

G

K

V

I

I

T

S

R
|
R

V

L

A

A

G

G

F

E

F

V

F

F

G

G

S

S

L

A

I

A

T

T

Y
x
F

T

G

Y

A

I

V

G

K

E

Q

S

A

V
x
S

A
|
A

P

P

G

G

Q
|
Q

I

I

E

A

V

V

K

N

E

D

L

L

active site: E86 (= E71), H143 (= H125), K170 (= K150)
binding (1~{S},3~{S},4~{S},5~{R})-3-(aminomethyl)-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid: E46 (= E34), R48 (= R36), R82 (= R67), H143 (= H125), K170 (= K150), R213 (= R189), F225 (≠ Y201), S232 (≠ V208), A233 (= A209), Q236 (= Q212)

6h5jA Crystal structure of dhq1 from salmonella typhi covalently modified by ligand 4
31% identity, 93% coverage: 7:218/229 of query aligns to 16:242/252 of 6h5jA

query
sites
6h5jA

P

P

L

K

I

I

A

I

L

V

P

S

L

L

D

M

D

G

R

R

D

D

L

I

E

N

S

S

K

V

L

K

S

A

Q

E

A

A

-

L

-

A

-

Y

K

R

S

E

K

A

G

T

I

F

D

D

L

I

I

L

E
|
E

L

W

R
|
R

I

V

D

D

M

H

F

F

-

M

-

D

-

I

S

A

S

S

T

T

Q

Q

S

S

D

-

Y

-

V

V

K

L

D

T

I

A

S

A

R

R

K

V

V

I

K

R

D

D

S

A

-

M

-

P

G

D

F

I

G

P

I

L

G

F

T

T

V

F

R
|
R

S

S

V

A

E

K

E
|
E

G

G

L

E

K

Q

D

T

L

I

K

T

D

T

S

Q

E

H

R

Y

I

L

E

T

L

L

F

N

E

R

A

A

V

A

S

I

D

D

-

S

-

G

Y

L

A

V

D

D

I

M

I

I

D

D

I

L

E

E

L

L

-

F

R

T

S

G

E

D

R

A

L

D

H

V

E

K

D

A

L

T

V

V

K

D

L

Y

C

A

R

H

D

A

K

H

E

N

K

V

F

Y

L

V

V

M

S

S

Y

N

H
|
H

D

D

F

F

E

H

K

Q

T

T

P

P

S

S

E

A

D

E

E

E

-

M

I

V

Q

L

E

R

I

L

I

R

D

K

R

M

S

Q

S

A

F

L

G

G

-

A

D

D

I

I

I

P

K
|
K

F

I

A

A

F

V

M

M

V

P

K

Q

D

S

V

K

E

H

D

D

V

V

G

L

R

T

I

L

L

L

S

T

V

A

T

T

-

L

-

E

-

M

-

Q

H

Q

K

H

N

Y

R

A

D

D

K

R

K

P

I

V

V

I

S

T

I

M

G

S

M

M

G

A

D

K

L

E

G

G

K

V

I

I

T

S

R
|
R

V

L

A

A

G

G

F

E

F

V

F

F

G

G

S

S

L

A

I

A

T

T

Y
x
F

T

G

Y

A

I

V

G

K

E

Q

S

A

V
x
S

A
|
A

P

P

G

G

Q
|
Q

I

I

E

A

V

V

K

N

E

D

L

L

active site: E86 (= E71), H143 (= H125), K170 (= K150)
binding (3~{R})-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid: E46 (= E34), R48 (= R36), R82 (= R67), H143 (= H125), K170 (= K150), R213 (= R189), F225 (≠ Y201), S232 (≠ V208), A233 (= A209), Q236 (= Q212)

6h5gA Crystal structure of dhq1 from salmonella typhi covalently modified by ligand 3
31% identity, 93% coverage: 7:218/229 of query aligns to 16:242/252 of 6h5gA

query
sites
6h5gA

P

P

L

K

I

I

A

I

L

V

P

S

L

L

D

M

D

G

R

R

D

D

L

I

E

N

S

S

K

V

L

K

S

A

Q

E

A

A

-

L

-

A

-

Y

K

R

S

E

K

A

G

T

I

F

D

D

L

I

I

L

E
|
E

L

W

R
|
R

I

V

D

D

M

H

F

F

-

M

-

D

-

I

S

A

S

S

T

T

Q

Q

S

S

D

-

Y

-

V

V

K

L

D

T

I

A

S

A

R

R

K

V

V

I

K

R

D

D

S

A

-

M

-

P

G

D

F

I

G

P

I

L

G

F

T

T

V

F

R
|
R

S

S

V

A

E

K

E
|
E

G

G

L

E

K

Q

D

T

L

I

K

T

D

T

S

Q

E

H

R

Y

I

L

E

T

L

L

F

N

E

R

A

A

V

A

S

I

D

D

-

S

-

G

Y

L

A

V

D

D

I

M

I

I

D

D

I

L

E

E

L

L

-

F

R

T

S

G

E

D

R

A

L

D

H

V

E

K

D

A

L

T

V

V

K

D

L

Y

C

A

R

H

D

A

K

H

E

N

K

V

F

Y

L

V

V

M

S

S

Y

N

H
|
H

D

D

F

F

E

H

K

Q

T

T

P

P

S

S

E

A

D

E

E

E

-

M

I

V

Q

L

E

R

I

L

I

R

D

K

R

M

S

Q

S

A

F

L

G

G

-

A

D

D

I

I

I

P

K
|
K

F

I

A

A

F

V

M

M

V

P

K

Q

D

S

V

K

E

H

D

D

V

V

G

L

R

T

I

L

L

L

S

T

V

A

T

T

-

L

-

E

-

M

-

Q

H

Q

K

H

N

Y

R

A

D

D

K

R

K

P

I

V

V

I

S

T

I
x
M

G

S

M

M

G

A

D

K

L

E

G

G

K

V

I

I

T

S

R
|
R

V

L

A

A

G

G

F

E

F

V

F

F

G

G

S

S

L

A

I

A

T

T

Y
x
F

T

G

Y

A

I

V

G

K

E

Q

S

A

V
x
S

A
|
A

P

P

G

G

Q
|
Q

I

I

E

A

V

V

K

N

E

D

L

L

active site: E86 (= E71), H143 (= H125), K170 (= K150)
binding (1~{R},3~{S},4~{R},5~{R})-3-methyl-4,5-bis(hydroxyl)cyclohexane-1-carboxylic acid: E46 (= E34), R48 (= R36), R82 (= R67), K170 (= K150), M203 (≠ I179), R213 (= R189), F225 (≠ Y201), S232 (≠ V208), A233 (= A209), Q236 (= Q212)

6h5cA Crystal structure of dhq1 from salmonella typhi covalently modified by ligand 1
31% identity, 93% coverage: 7:218/229 of query aligns to 16:242/252 of 6h5cA

query
sites
6h5cA

P

P

L

K

I

I

A

I

L

V

P

S

L

L

D

M

D

G

R

R

D

D

L

I

E

N

S

S

K

V

L

K

S

A

Q

E

A

A

-

L

-

A

-

Y

K

R

S

E

K

A

G

T

I

F

D

D

L

I

I

L

E
|
E

L

W

R
|
R

I

V

D

D

M

H

F

F

-

M

-

D

-

I

S

A

S

S

T

T

Q

Q

S

S

D

-

Y

-

V

V

K

L

D

T

I

A

S

A

R

R

K

V

V

I

K

R

D

D

S

A

-

M

-

P

G

D

F

I

G

P

I

L

G

F

T

T

V

F

R
|
R

S

S

V

A

E

K

E
|
E

G

G

L

E

K

Q

D

T

L

I

K

T

D

T

S

Q

E

H

R

Y

I

L

E

T

L

L

F

N

E

R

A

A

V

A

S

I

D

D

-

S

-

G

Y

L

A

V

D

D

I

M

I

I

D

D

I

L

E

E

L

L

-

F

R

T

S

G

E

D

R

A

L

D

H

V

E

K

D

A

L

T

V

V

K

D

L

Y

C

A

R

H

D

A

K

H

E

N

K

V

F

Y

L

V

V

M

S

S

Y

N

H
|
H

D

D

F

F

E

H

K

Q

T

T

P

P

S

S

E

A

D

E

E

E

-

M

I

V

Q

L

E

R

I

L

I

R

D

K

R

M

S

Q

S

A

F

L

G

G

-

A

D

D

I

I

I

P

K
|
K

F

I

A

A

F

V

M

M

V

P

K

Q

D

S

V

K

E

H

D

D

V

V

G

L

R

T

I

L

L

L

S

T

V

A

T

T

-

L

-

E

-

M

-

Q

H

Q

K

H

N

Y

R

A

D

D

K

R

K

P

I

V

V

I

S

T

I

M

G

S

M

M

G

A

D

K

L

E

G

G

K

V

I

I

T

S

R
|
R

V

L

A

A

G

G

F

E

F

V

F

F

G

G

S

S

L

A

I

A

T

T

Y
x
F

T

G

Y

A

I

V

G

K

E

Q

S

A

V
x
S

A
|
A

P

P

G

G

Q
|
Q

I

I

E

A

V

V

K

N

E

D

L

L

active site: E86 (= E71), H143 (= H125), K170 (= K150)
binding (1~{S},3~{R},4~{S},5~{R})-3-methyl-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic Acid: E46 (= E34), R48 (= R36), R82 (= R67), H143 (= H125), K170 (= K150), R213 (= R189), F225 (≠ Y201), S232 (≠ V208), A233 (= A209), Q236 (= Q212)

4cnpA Structure of the salmonella typhi type i dehydroquinase inhibited by a 3-epiquinic acid derivative
31% identity, 93% coverage: 7:218/229 of query aligns to 16:242/252 of 4cnpA

query
sites
4cnpA

P

P

L

K

I

I

A

I

L

V

P

S

L

L

D

M

D

G

R

R

D

D

L

I

E

N

S

S

K

V

L

K

S

A

Q

E

A

A

-

L

-

A

-

Y

K

R

S

E

K

A

G

T

I

F

D

D

L

I

I

L

E
|
E

L

W

R
|
R

I

V

D

D

M

H

F

F

-

M

-

D

-

I

S

A

S

S

T

T

Q

Q

S

S

D

-

Y

-

V

V

K

L

D

T

I

A

S

A

R

R

K

V

V

I

K

R

D

D

S

A

-

M

-

P

G

D

F

I

G

P

I

L

G

F

T

T

V

F

R
|
R

S

S

V

A

E

K

E
|
E

G

G

L

E

K

Q

D

T

L

I

K

T

D

T

S

Q

E

H

R

Y

I

L

E

T

L

L

F

N

E

R

A

A

V

A

S

I

D

D

-

S

-

G

Y

L

A

V

D

D

I

M

I

I

D

D

I

L

E

E

L

L

-

F

R

T

S

G

E

D

R

A

L

D

H

V

E

K

D

A

L

T

V

V

K

D

L

Y

C

A

R

H

D

A

K

H

E

N

K

V

F

Y

L

V

V

M

S

S

Y

N

H
|
H

D

D

F

F

E

H

K

Q

T

T

P

P

S

S

E

A

D

E

E

E

-

M

I

V

Q

L

E

R

I

L

I

R

D

K

R

M

S

Q

S

A

F

L

G

G

-

A

D

D

I

I

I

P

K
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K

F

I

A

A

F

V

M

M

V

P

K

Q

D

S

V

K

E

H

D

D

V

V

G

L

R

T

I

L

L

L

S

T

V

A

T

T

-

L

-

E

-

M

-

Q

H

Q

K

H

N

Y

R

A

D

D

K

R

K

P

I

V

V

I

S

T

I
x
M

G

S

M

M

G

A

D

K

L

E

G

G

K

V

I

I

T

S

R
|
R

V

L

A

A

G

G

F

E

F

V

F

F

G

G

S

S

L

A

I

A

T

T

Y
x
F

T

G

Y

A

I

V

G

K

E

Q

S

A

V
x
S

A
|
A

P

P

G

G

Q
|
Q

I

I

E

A

V

V

K

N

E

D

L

L

active site: E86 (= E71), H143 (= H125), K170 (= K150)
binding (2s)-2-hydroxy-3-epiquinic acid: E46 (= E34), R48 (= R36), R82 (= R67), K170 (= K150), M203 (≠ I179), R213 (= R189), F225 (≠ Y201), S232 (≠ V208), A233 (= A209), Q236 (= Q212)

P24670 3-dehydroquinate dehydratase; 3-dehydroquinase; Type I DHQase; Type I dehydroquinase; DHQ1; EC 4.2.1.10 from Salmonella typhi (see 3 papers)
31% identity, 93% coverage: 7:218/229 of query aligns to 16:242/252 of P24670

query
sites
P24670

P

P

L

K

I

I

A

I

L

V

P
x
S

L

L

D

M

D

G

R

R

D

D

L

I

E

N

S

S

K

V

L

K

S

A

Q

E

A

A

-

L

-

A

-

Y

K

R

S

E

K

A

G

T

I

F

D

D

L

I

I

L

E
|
E

L
x
W

R
|
R

I

V

D

D

M

H

F

F

-

M

-

D

-

I

S

A

S

S

T

T

Q

Q

S

S

D

-

Y

-

V

V

K

L

D

T

I

A

S

A

R

R

K

V

V

I

K

R

D

D

S

A

-

M

-

P

G

D

F

I

G

P

I

L

G

F

T

T

V

F

R
|
R

S

S

V

A

E

K

E

E

G

G

L

E

K

Q

D

T

L

I

K

T

D

T

S

Q

E

H

R

Y

I

L

E

T

L

L

F

N

E

R

A

A

V

A

S

I

D

D

-

S

-

G

Y

L

A

V

D

D

I

M

I

I

D

D

I

L

E

E

L

L

-

F

R

T

S

G

E

D

R

A

L

D

H

V

E

K

D

A

L

T

V

V

K

D

L

Y

C

A

R

H

D

A

K

H

E

N

K

V

F

Y

L

V

V

M

S

S

Y

N

H

H

D

D

F

F

E

H

K

Q

T

T

P

P

S

S

E

A

D

E

E

E

-

M

I

V

Q

L

E

R

I

L

I

R

D

K

R

M

S

Q

S

A

F

L

G

G

-

A

D

D

I

I

I

P

K
|
K

F

I

A

A

F

V

M

M

V

P

K

Q

D

S

V

K

E

H

D

D

V

V

G

L

R

T

I

L

L

L

S

T

V

A

T

T

-

L

-

E

-

M

-

Q

H

Q

K

H

N

Y

R

A

D

D

K

R

K

P

I

V

V

I

S

T

I

M

G

S

M

M

G

A

D

K

L

E

G

G

K

V

I

I

T

S

R
|
R

V

L

A

A

G

G

F

E

F

V

F

F

G

G

S

S

L

A

I

A

T

T

Y

F

T

G

Y

A

I

V

G

K

E

Q

S

A

V
x
S

A

A

P

P

G

G

Q
|
Q

I

I

E

A

V

V

K

N

E

D

L

L

S21 (≠ P12) binding
EWR 46:48 (≠ ELR 34:36) binding
R82 (= R67) binding
K170 (= K150) active site, Schiff-base intermediate with substrate
R213 (= R189) binding
S232 (≠ V208) binding
Q236 (= Q212) binding

4uioA Structure of the salmonella typhi type i dehydroquinase covalently inhibited by a 3-dehydroquinic acid derivative (see paper)
31% identity, 93% coverage: 7:218/229 of query aligns to 14:240/250 of 4uioA

query
sites
4uioA

P

P

L

K

I

I

A

I

L

V

P

S

L

L

D

M

D

G

R

R

D

D

L

I

E

N

S

S

K

V

L

K

S

A

Q

E

A

A

-

L

-

A

-

Y

K

R

S

E

K

A

G

T

I

F

D

D

L

I

I

L

E
|
E

L

W

R
|
R

I

V

D

D

M

H

F

F

-

M

-

D

-

I

S

A

S

S

T

T

Q

Q

S

S

D

-

Y

-

V

V

K

L

D

T

I

A

S

A

R

R

K

V

V

I

K

R

D

D

S

A

-

M

-

P

G

D

F

I

G

P

I

L

G

F

T

T

V

F

R
|
R

S

S

V

A

E

K

E
|
E

G

G

L

E

K

Q

D

T

L

I

K

T

D

T

S

Q

E

H

R

Y

I

L

E

T

L

L

F

N

E

R

A

A

V

A

S

I

D

D

-

S

-

G

Y

L

A

V

D

D

I

M

I

I

D

D

I

L

E

E

L

L

R

F

S

T

E

G

R

D

L

A

H

D

-

V

E

K

D

A

L

T

V

V

K

D

L

Y

C

A

R

H

D

A

K

H

E

N

K

V

F

Y

L

V

V

M

S

S

Y

N

H
|
H

D

D

F

F

E

H

K

Q

T

T

P

P

S

S

E

A

D

E

E

E

-

M

I

V

Q

L

E

R

I

L

I

R

D

K

R

M

S

Q

S

A

F

L

G

G

-

A

D

D

I

I

I

P

K
|
K

F

I

A

A

F

V

M

M

V

P

K

Q

D

S

V

K

E

H

D

D

V

V

G

L

R

T

I

L

L

L

S

T

V

A

T

T

-

L

-

E

-

M

-

Q

H

Q

K

H

N

Y

R

A

D

D

K

R

K

P

I

V

V

I

S

T

I

M

G

S

M
|
M

G

A

D

K

L

E

G

G

K

V

I

I

T

S

R
|
R

V

L

A

A

G

G

F

E

F

V

F

F

G

G

S

S

L

A

I

A

T

T

Y
x
F

T

G

Y

A

I

V

G

K

E

Q

S

A

V

S

A
|
A

P

P

G

G

Q
|
Q

I

I

E

A

V

V

K

N

E

D

L

L

active site: E84 (= E71), H141 (= H125), K168 (= K150)
binding (1~{R},3~{R},4~{S},5~{R})-3-methyl-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid: E44 (= E34), R46 (= R36), R80 (= R67), H141 (= H125), K168 (= K150), M203 (= M181), R211 (= R189), F223 (≠ Y201), A231 (= A209), Q234 (= Q212)

4gujA 1.50 angstrom crystal structure of the salmonella enterica 3- dehydroquinate dehydratase (arod) in complex with shikimate (see paper)
31% identity, 88% coverage: 17:218/229 of query aligns to 28:241/251 of 4gujA

query
sites
4gujA

D

D

L

V

E

K

S

S

K

E

L

A

S

L

Q

A

A

Y

K

R

S

E

K

A

G

D

I

F

D

D

L

I

I

L

E
|
E

L

W

R
|
R

I

V

D

D

M

H

F

F

S

A

S

N

-

V

T

T

Q

T

S

A

D

E

Y

S

V

V

K

L

D

E

I

A

S

A

R

G

K

A

V

I

K

R

D

E

-

I

S

T

G

D

F

K

G

P

I

L

G

F

T

T

V

F

R
|
R

S

S

V

A

E

K

E
|
E

G

G

L

E

K

Q

D

A

L

L

K

T

D

T

S

G

E

Q

R

Y

I

I

E

D

L

L

F

N

E

R

A

A

V

A

S

V

D

D

-

S

-

G

Y

L

A

V

D

D

I

M

I

I

D

D

I

L

E

E

L

L

R

F

S

T

E

-

R

-

L

-

H

G

E

D

D

D

L

E

V

V

K

K

L

A

-

T

-

V

-

G

-

Y

C

A

R

H

D

Q

K

H

E

N

K

V

F

A

L

V

L

I

V

M

S

S

Y

N

H
|
H

D

D

F

F

E

H

K

K

T

T

P

P

S

A

E

A

D

E

E

E

I

I

-

V

Q

Q

E

R

I

L

I

R

D

K

R

M

S

Q

S

E

F

L

G

G

-

A

D

D

I

I

I

P

K
|
K

F

I

A

A

F

V

M

M

V

P

K

Q

D

T

V

K

E

A

D

D

V

V

G

L

R

T

I

L

L

L

S

T

V

A

T

T

-

V

-

E

-

M

-

Q

H

E

K

R

N

Y

R

A

D

D

K

R

K

P

I

I

V

I

S

T

I

M

G

S

M

M

G

S

D

K

L

T

G

G

K

V

I

I

T

S

R
|
R

V

L

A

A

G

G

F

E

F

V

F

F

G

G

S

S

L

A

I

A

T

T

Y
x
F

T

G

Y

A

I

V

G

K

E

K

S

A

V
x
S

A
|
A

P

P

G

G

Q
|
Q

I

I

E

S

V

V

K

A

E

D

L

L

active site: E85 (= E71), H142 (= H125), K169 (= K150)
binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: E45 (= E34), R47 (= R36), R81 (= R67), H142 (= H125), R212 (= R189), F224 (≠ Y201), S231 (≠ V208), A232 (= A209), Q235 (= Q212)

Query Sequence

>WP_012675785.1 NCBI__GCF_000021565.1:WP_012675785.1
MEIGKYPLIALPLDDRDLESKLSQAKSKGIDLIELRIDMFSSTQSDYVKDISRKVKDSGF
GIIGTVRSVEEGGLKDLKDSERIELFEAVSDYADIIDIELRSERLHEDLVKLCRDKEKFL
LVSYHDFEKTPSEDEIQEIIDRSSFGDIIKFAFMVKDVEDVGRILSVTHKNRDKKIVSIG
MGDLGKITRVAGFFFGSLITYTYIGESVAPGQIEVKELIKELKFYGLRS

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