SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_041675826.1 NCBI__GCF_000021545.1:WP_041675826.1 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)
39% identity, 90% coverage: 16:233/242 of query aligns to 3:216/219 of O66440

query
sites
O66440

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R61 (= R74) binding 3-dehydroquinate
H116 (= H131) active site, Proton donor/acceptor
K142 (= K158) active site, Schiff-base intermediate with substrate
R180 (= R197) binding 3-dehydroquinate

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)
32% identity, 80% coverage: 34:226/242 of query aligns to 28:231/238 of Q6GII7

query
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Q6GII7

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R70 (= R74) binding 3-dehydroquinate
H133 (= H131) active site, Proton donor/acceptor
K160 (= K158) active site, Schiff-base intermediate with substrate
R202 (= R197) binding 3-dehydroquinate
Q225 (= Q220) binding 3-dehydroquinate

1sfjA 2.4a crystal structure of staphylococcus aureus type i 3- dehydroquinase, with 3-dehydroquinate bound (see paper)
32% identity, 80% coverage: 34:226/242 of query aligns to 22:220/227 of 1sfjA

query
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1sfjA

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active site: Q63 (≠ E78), H122 (= H131), K149 (= K158)
binding 3-dehydroshikimate: E29 (= E41), R31 (= R43), R59 (= R74), K149 (= K158), R191 (= R197), Y203 (= Y209), A211 (= A217), Q214 (= Q220)

8b2aBBB 3-dehydroquinate dehydratase (see paper)
31% identity, 80% coverage: 34:226/242 of query aligns to 28:231/238 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 (= E41), R37 (= R43), K160 (= K158), I192 (= I187), R202 (= R197), Y214 (= Y209), A222 (= A217), Q225 (= Q220)

6sfhA Crystal structure of dhq1 from staphylococcus aureus covalently modified by ligand 7 (see paper)
31% identity, 80% coverage: 34:226/242 of query aligns to 27:230/237 of 6sfhA

query
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6sfhA

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active site: Q73 (≠ E78), H132 (= H131), K159 (= K158)
binding (1~{S},3~{S},4~{S},5~{R})-3-(aminomethyl)-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid: E34 (= E41), R36 (= R43), R69 (= R74), H132 (= H131), K159 (= K158), R201 (= R197), Y213 (= Y209), A221 (= A217), Q224 (= Q220)

1l9wA Crystal structure of 3-dehydroquinase from salmonella typhi complexed with reaction product (see paper)
32% identity, 81% coverage: 38:234/242 of query aligns to 43:250/252 of 1l9wA

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1l9wA

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T

T

-

L

-

E

-

M

-

Q

H

Q

R

H

N

Y

R

A

E

D

K

R

N

P

L

V

V

I

A

T

I

M

L

S

M

M

G

A

E

K

I

E

G

G

K

V

V

I

S

S

R
|
R

V

L

V

A

A

G

P

E

V

V

F

F

G

G

S

S

L

A

I

A

T

T

Y
x
F

T

G

F

A

I

V

G

K

Q

Q

S

A

F
x
S

A
|
A

P

P

G

G

Q
|
Q

I

I

E

A

V

V

Q

N

K

D

L

L

N

R

E

S

L

V

L

L

E

M

F

I

F

L

N

H

active site: E86 (= E78), H143 (= H131), K170 (= K158)
binding 3-amino-4,5-dihydroxy-cyclohex-1-enecarboxylate: E46 (= E41), R48 (= R43), R82 (= R74), H143 (= H131), K170 (= K158), R213 (= R197), F225 (≠ Y209), S232 (≠ F216), A233 (= A217), Q236 (= Q220)

P05194 3-dehydroquinate dehydratase; 3-dehydroquinase; Type I DHQase; Type I dehydroquinase; DHQ1; EC 4.2.1.10 from Escherichia coli (strain K12) (see 3 papers)
31% identity, 91% coverage: 15:234/242 of query aligns to 17:250/252 of P05194

query
sites
P05194

K

K

I

I

A

I

V

V

P

S

I

L

I

M

D

A

E

K

N

D

V

I

E

A

N

S

T

V

L

K

S

S

I

E

A

A

L

L

L

A

-

Y

-

R

-

E

E

A

N

D

V

F

D

D

I

I

I

L

E

E

L

W

R

R

I

V

D

D

Q

H

F

Y

K

A

S

-

K

-

D

D

L

L

A

S

H

N

I

V

L

E

G

S

I

V

I

M

K

A

V

A

K

K

-

I

-

L

-

R

-

E

-

T

-

M

-

P

E

E

K

K

G

P

F

L

I

-

A

-

L

L

A

F

T

T

V

F

R

R

S

S

K

A

L

K

E

E

G

G

A

E

D

Q

-

A

I

I

P

S

D

T

E

E

E

A

R

Y

L

I

K

A

I

L

F

N

S

R

S

A

I

A

A

I

D

D

-

S

-

G

Y

L

V

V

D

D

M

M

V

I

D

D

I

L

E

E

-

L

Y

F

T

T

S

G

F

D

R

D

I

Q

N

V

K

K

E

E

I

T

V

V

D

A

L

Y

Y

A

H

H

S

A

K

H

G

D

K

V

A

K

V

V

I

V

M

M

S

S

Y

N

H
|
H

D

D

F

F

E
x
H

K

K

T

T

P

P

S

E

D

A

D

E

Y

E

I

I

Q

I

S

A

I

R

I

L

D

R

E

K

S

M

K

Q

T

S

L

F

G

D

A

A

D

D

I

I

V

P

K
|
K

Y

I

A

A

F

L

K

M

A

P

N

Q

S

S

F

T

Q

S

D

D

V

V

A

L

R

T

V

L

M

L

C

A

I

A

T

T

H

L

R

E

N

M

R

Q

E

E

-

Q

-

Y

-

A

-

D

K

R

N

P

L

I

V

I

A

T

I

M

L

S

M
|
M

G

A

E

K

I

T

G

G

K

V

V

I

S

S

R

R

V

L

V

A

A

G

P

E

V

V

F

F

G

G

S

S

L

A

I

A

T

T

Y

F

T

G

F

A

I

V

G

K

Q

K

S

A

F

S

A

A

P

P

G

G

Q

Q

I

I

E

S

V

V

Q

N

K

D

L

L

N

R

E

T

L

V

L

L

E

T

F

I

F

L

N

H

H143 (= H131) active site, Proton donor/acceptor; mutation to A: Loss of dehydratase activity.
H146 (≠ E134) mutation to A: It retains full catalytic activity.
K170 (= K158) active site, Schiff-base intermediate with substrate; mutation to A: Loss of dehydratase activity, but it is still able to bind substrate.
M205 (= M189) mutation to L: It has little effect on the catalytic efficiency and affinity for 3-dehydroquinate.

P58687 3-dehydroquinate dehydratase; 3-dehydroquinase; DHQD; Type I DHQase; Type I dehydroquinase; DHQ1; EC 4.2.1.10 from Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) (see 4 papers)
31% identity, 91% coverage: 15:234/242 of query aligns to 17:250/252 of P58687

query
sites
P58687

K

K

I

I

A

I

V

V

P
x
S

I

L

I

M

D

G

E

K

N

T

V

I

E

T

N

D

T

V

L

K

S

S

I

E

A

A

L

L

L

A

-

Y

-

R

-

E

E

A

N

D

V

F

D

D

I

I

I

L

E
|
E

L
x
W

R
|
R

I

V

D

D

Q

H

F

F

K

A

S

N

K

V

D

T

L

T

A

A

H

E

I

S

L

V

-

L

-

E

-

A

G

G

I

A

I

I

K

R

K

E

V

I

-

I

K

T

E

D

K

K

G

P

F

L

I

-

A

-

L

L

A

F

T

T

V

F

R
|
R

S

S

K

A

L

K

E
|
E

G

G

-

E

-

Q

-

A

-

L

-

T

A

G

D

Q

I

Y

P

I

D

D

E

L

E

N

R

R

L

A

K

A

I

V

F

D

S

S

S

G

I

L

A

-

D

-

Y

-

V

V

D

D

M

M

V

I

D

D

I

L

E

E

-

L

Y

F

T

T

S

G

F

D

R

D

I

E

N

V

K

K

E

A

I

T

V

V

D

G

L

Y

Y

A

H

H

S

Q

K

H

G

N

K

V

A

A

V

V

I

I

M

M

S

S

Y

N

H
|
H

D

D

F

F

E

H

K

K

T

T

P

P

S

A

D

A

D

E

Y

E

I

I

Q

V

S

Q

I

R

I

L

D

R

E

K

S

M

K

Q

T

E

L

L

G

G

A

A

D

D

I

I

V

P

K
|
K

Y

I

A

A

F

V

K

M

A

P

N

Q

S

T

F

K

Q

A

D

D

V

V

A

L

R

T

V

L

M

L

C

T

I

A

T

T

-

V

-

E

-

M

-

Q

H

E

R

R

N

Y

R

A

E

D

K

R

N

P

L

I

V

I

A

T

I

M

L

S

M

M

G

S

E

K

I

T

G

G

K

V

V

I

S

S

R
|
R

V

L

V

A

A

G

P

E

V

V

F

F

G

G

S

S

L

A

I

A

T

T

Y

F

T

G

F

A

I

V

G

K

Q

K

S

A

F
x
S

A

A

P

P

G

G

Q
|
Q

I

I

E

S

V

V

Q

A

K

D

L

L

N

R

E

T

L

V

L

L

E

T

F

I

F

L

N

H

S21 (≠ P19) binding 3-dehydroquinate
EWR 46:48 (≠ ELR 41:43) binding 3-dehydroquinate
R82 (= R74) binding 3-dehydroquinate
E86 (= E78) mutation to A: Very strong reduction of the catalytic efficiency and almost the same affinity for 3-dehydroquinate.; mutation to Q: Strong reduction of the catalytic efficiency and slight increase of the affinity for 3-dehydroquinate.
H143 (= H131) active site, Proton donor/acceptor
K170 (= K158) active site, Schiff-base intermediate with substrate; mutation to M: Abolishes enzyme activity and 1.5-fold reduction of the affinity for 3-dehydroquinate.
R213 (= R197) binding 3-dehydroquinate
S232 (≠ F216) binding 3-dehydroquinate; mutation to A: Reduces enzyme activity 50-fold.
Q236 (= Q220) binding 3-dehydroquinate; mutation to A: Nearly abolishes enzyme activity.

4gujA 1.50 angstrom crystal structure of the salmonella enterica 3- dehydroquinate dehydratase (arod) in complex with shikimate (see paper)
31% identity, 91% coverage: 15:234/242 of query aligns to 16:249/251 of 4gujA

query
sites
4gujA

K

K

I

I

A

I

V

V

P

S

I

L

I

M

D

G

E

K

N

T

V

I

E

T

N

D

T

V

L

K

S

S

I

E

A

A

L

L

L

A

-

Y

-

R

-

E

E

A

N

D

V

F

D

D

I

I

I

L

E
|
E

L

W

R
|
R

I

V

D

D

Q

H

F

F

K

A

S

N

K

V

D

T

L

T

A

A

H

E

I

S

L

V

-

L

-

E

-

A

G

G

I

A

I

I

K

R

K

E

V

I

-

I

K

T

E

D

K

K

G

P

F

L

I

-

A

-

L

L

A

F

T

T

V

F

R
|
R

S

S

K

A

L

K

E
|
E

G

G

-

E

-

Q

-

A

-

L

-

T

A

G

D

Q

I

Y

P

I

D

D

E

L

E

N

R

R

L

A

K

A

I

V

F

D

S

S

S

G

I

L

A

-

D

-

Y

-

V

V

D

D

M

M

V

I

D

D

I

L

E

E

-

L

Y

F

T

T

S

G

F

D

R

D

I

E

N

V

K

K

E

A

I

T

V

V

D

G

L

Y

Y

A

H

H

S

Q

K

H

G

N

K

V

A

A

V

V

I

I

M

M

S

S

Y

N

H
|
H

D

D

F

F

E

H

K

K

T

T

P

P

S

A

D

A

D

E

Y

E

I

I

Q

V

S

Q

I

R

I

L

D

R

E

K

S

M

K

Q

T

E

L

L

G

G

A

A

D

D

I

I

V

P

K
|
K

Y

I

A

A

F

V

K

M

A

P

N

Q

S

T

F

K

Q

A

D

D

V

V

A

L

R

T

V

L

M

L

C

T

I

A

T

T

-

V

-

E

-

M

-

Q

H

E

R

R

N

Y

R

A

E

D

K

R

N

P

L

I

V

I

A

T

I

M

L

S

M

M

G

S

E

K

I

T

G

G

K

V

V

I

S

S

R
|
R

V

L

V

A

A

G

P

E

V

V

F

F

G

G

S

S

L

A

I

A

T

T

Y
x
F

T

G

F

A

I

V

G

K

Q

K

S

A

F
x
S

A
|
A

P

P

G

G

Q
|
Q

I

I

E

S

V

V

Q

A

K

D

L

L

N

R

E

T

L

V

L

L

E

T

F

I

F

L

N

H

active site: E85 (= E78), H142 (= H131), K169 (= K158)
binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: E45 (= E41), R47 (= R43), R81 (= R74), H142 (= H131), R212 (= R197), F224 (≠ Y209), S231 (≠ F216), A232 (= A217), Q235 (= Q220)

4guiA 1.78 angstrom crystal structure of the salmonella enterica 3- dehydroquinate dehydratase (arod) in complex with quinate (see paper)
31% identity, 91% coverage: 15:234/242 of query aligns to 16:249/251 of 4guiA

query
sites
4guiA

K

K

I

I

A

I

V

V

P

S

I

L

I

M

D

G

E

K

N

T

V

I

E

T

N

D

T

V

L

K

S

S

I

E

A

A

L

L

L

A

-

Y

-

R

-

E

E

A

N

D

V

F

D

D

I

I

I

L

E
|
E

L

W

R
|
R

I

V

D

D

Q

H

F

F

K

A

S

N

K

V

D

T

L

T

A

A

H

E

I

S

L

V

-

L

-

E

-

A

G

G

I

A

I

I

K

R

K

E

V

I

-

I

K

T

E

D

K

K

G

P

F

L

I

-

A

-

L

L

A

F

T

T

V

F

R
|
R

S

S

K

A

L

K

E
|
E

G

G

-

E

-

Q

-

A

-

L

-

T

A

G

D

Q

I

Y

P

I

D

D

E

L

E

N

R

R

L

A

K

A

I

V

F

D

S

S

S

G

I

L

A

-

D

-

Y

-

V

V

D

D

M

M

V

I

D

D

I

L

E

E

-

L

Y

F

T

T

S

G

F

D

R

D

I

E

N

V

K

K

E

A

I

T

V

V

D

G

L

Y

Y

A

H

H

S

Q

K

H

G

N

K

V

A

A

V

V

I

I

M

M

S

S

Y

N

H
|
H

D

D

F

F

E

H

K

K

T

T

P

P

S

A

D

A

D

E

Y

E

I

I

Q

V

S

Q

I

R

I

L

D

R

E

K

S

M

K

Q

T

E

L

L

G

G

A

A

D

D

I

I

V

P

K
|
K

Y

I

A

A

F

V

K

M

A

P

N

Q

S

T

F

K

Q

A

D

D

V

V

A

L

R

T

V

L

M

L

C

T

I

A

T

T

-

V

-

E

-

M

-

Q

H

E

R

R

N

Y

R

A

E

D

K

R

N

P

L

I

V

I

A

T

I

M

L

S

M
|
M

G

S

E

K

I

T

G

G

K

V

V

I

S

S

R
|
R

V

L

V

A

A

G

P

E

V

V

F

F

G

G

S

S

L

A

I

A

T

T

Y
x
F

T

G

F

A

I

V

G

K

Q

K

S

A

F

S

A
|
A

P

P

G

G

Q
|
Q

I

I

E

S

V

V

Q

A

K

D

L

L

N

R

E

T

L

V

L

L

E

T

F

I

F

L

N

H

active site: E85 (= E78), H142 (= H131), K169 (= K158)
binding (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid: E45 (= E41), R47 (= R43), R81 (= R74), H142 (= H131), K169 (= K158), M204 (= M189), R212 (= R197), F224 (≠ Y209), A232 (= A217), Q235 (= Q220)

3m7wA Crystal structure of type i 3-dehydroquinate dehydratase (arod) from salmonella typhimurium lt2 in covalent complex with dehydroquinate (see paper)
31% identity, 91% coverage: 15:234/242 of query aligns to 16:249/251 of 3m7wA

query
sites
3m7wA

K

K

I

I

A

I

V

V

P

S

I

L

I

M

D

G

E

K

N

T

V

I

E

T

N

D

T

V

L

K

S

S

I

E

A

A

L

L

L

A

-

Y

-

R

-

E

E

A

N

D

V

F

D

D

I

I

I

L

E
|
E

L

W

R
|
R

I

V

D

D

Q

H

F

F

K

A

S

N

K

V

D

T

L

T

A

A

H

E

I

S

L

V

-

L

-

E

-

A

G

G

I

A

I

I

K

R

K

E

V

I

-

I

K

T

E

D

K

K

G

P

F

L

I

-

A

-

L

L

A

F

T

T

V

F

R

R

S

S

K

A

L

K

E
|
E

G

G

-

E

-

Q

-

A

-

L

-

T

A

G

D

Q

I

Y

P

I

D

D

E

L

E

N

R

R

L

A

K

A

I

V

F

D

S

S

S

G

I

L

A

-

D

-

Y

-

V

V

D

D

M

M

V

I

D

D

I

L

E

E

-

L

Y

F

T

T

S

G

F

D

R

D

I

E

N

V

K

K

E

A

I

T

V

V

D

G

L

Y

Y

A

H

H

S

Q

K

H

G

N

K

V

A

A

V

V

I

I

M

M

S

S

Y

N

H
|
H

D

D

F

F

E

H

K

K

T

T

P

P

S

A

D

A

D

E

Y

E

I

I

Q

V

S

Q

I

R

I

L

D

R

E

K

S

M

K

Q

T

E

L

L

G

G

A

A

D

D

I

I

V

P

K
|
K

Y

I

A

A

F

V

K

M

A

P

N

Q

S

T

F

K

Q

A

D

D

V

V

A

L

R

T

V

L

M

L

C

T

I

A

T

T

-

V

-

E

-

M

-

Q

H

E

R

R

N

Y

R

A

E

D

K

R

N

P

L

I

V

I

A

T

I
x
M

L

S

M
|
M

G

S

E

K

I

T

G

G

K

V

V

I

S

S

R
|
R

V

L

V

A

A

G

P

E

V

V

F

F

G

G

S

S

L

A

I

A

T

T

Y
x
F

T

G

F

A

I

V

G

K

Q

K

S

A

F

S

A
|
A

P

P

G

G

Q
|
Q

I

I

E

S

V

V

Q

A

K

D

L

L

N

R

E

T

L

V

L

L

E

T

F

I

F

L

N

H

active site: E85 (= E78), H142 (= H131), K169 (= K158)
binding 1,3,4-trihydroxy-5-oxo-cyclohexanecarboxylic acid: E45 (= E41), R47 (= R43), H142 (= H131), K169 (= K158), M202 (≠ I187), M204 (= M189), R212 (= R197), F224 (≠ Y209), A232 (= A217), Q235 (= Q220)

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)
31% identity, 91% coverage: 15:234/242 of query aligns to 18:251/255 of Q186A6

query
sites
Q186A6

K

K

I

I

A

C

V

V

P

P

I

I

D

G

E

K

N

N

V

K

E

K

N

D

T

I

L

I

S

K

I

E

A

A

L

K

-

E

L

L

E

K

N

D

-

A

-

C

V

L

D

D

I

I

E
|
E

L
x
W

R
|
R

I

V

D

D

Q

F

F

F

K

E

S

N

K

V

D

E

L

N

A

-

H

-

I

-

L

-

G

-

I

-

I

I

K

K

K

E

V

V

K

K

E

E

-

V

-

L

-

Y

-

E

-

L

K

R

G

S

F

Y

I

I

A

H

-

D

-

I

-

P

-

L

L

L

A

F

T

T

V

F

R
|
R

S

S

K

V

L

V

E

E

G

G

A

E

D

K

I

L

P

I

D

S

E

R

E

D

R

Y

L

Y

K

T

I

T

F

L

S

N

-

K

-

E

-

I

S

S

I

N

A

T

D

G

Y

L

V

V

D

D

M

L

V

I

D

D

I

V

E

E

-

L

Y

F

T

M

S

G

F

D

R

E

I

V

N

I

K

D

E

E

I

V

V

V

D

N

L

F

Y

A

H

H

S

K

K

K

G

E

K

V

A

K

V

V

I

I

M

I

S

S

Y

N

H
|
H

D

D

F

F

E

N

K

K

T

T

P

P

S

K

D

K

D

E

Y

E

I

I

Q

V

S

S

I

R

I

L

D

C

E

R

S

M

K

Q

T

E

L

L

G

G

A

A

D

D

I

L

V

P

K
|
K

Y

I

A

A

F

V

K

M

A

P

N

Q

S

N

F

E

Q

K

D

D

V

V

A

L

R

V

V

L

M

L

C

E

I

A

T

T

H

N

R

E

N

M

-

F

-

K

-

I

-

Y

R

A

E

D

K

R

N

P

L

I

V

I

A

T

I

M

L

S

M

M

G

S

E

G

I

M

G

G

K

V

V

I

S

S

R
|
R

V

L

V

C

A

G

P

E

V

I

F

F

G

G

S

S

L

A

I

L

T

T

Y

F

T

G

F

A

I

A

G

K

Q

S

S

V

F
x
S

A

A

P

P

G

G

Q
|
Q

I

I

E

S

V

F

Q

K

K

E

L

L

N

N

E

S

L

V

L

L

E

N

F

L

N

H

EWR 47:49 (≠ ELR 41:43) binding 3-dehydroquinate
R83 (= R74) binding 3-dehydroquinate
H144 (= H131) active site, Proton donor/acceptor
K171 (= K158) active site, Schiff-base intermediate with substrate
R214 (= R197) binding 3-dehydroquinate
S233 (≠ F216) binding 3-dehydroquinate
Q237 (= Q220) binding 3-dehydroquinate

3js3A Crystal structure of type i 3-dehydroquinate dehydratase (arod) from clostridium difficile with covalent reaction intermediate (see paper)
31% identity, 91% coverage: 15:234/242 of query aligns to 18:251/253 of 3js3A

query
sites
3js3A

K

K

I

I

A

C

V

V

P

P

I

I

D

G

E

K

N

N

V

K

E

K

N

D

T

I

L

I

S

K

I

E

A

A

L

K

-

E

L

L

E

K

N

D

-

A

-

C

V

L

D

D

I

I

E
|
E

L

W

R
|
R

I

V

D

D

Q

F

F

F

K

E

S

N

K

V

D

E

L

N

A

-

H

-

I

-

L

-

G

-

I

-

I

I

K

K

K

E

V

V

K

K

E

E

-

V

-

L

-

Y

-

E

-

L

K

R

G

S

F

Y

I

I

A

H

-

D

-

I

-

P

-

L

L

L

A

F

T

T

V

F

R

R

S

S

K

V

L

V

E
|
E

G

G

A

E

D

K

I

L

P

I

D

S

E

R

E

D

R

Y

L

Y

K

T

I

T

F

L

S

N

-

K

-

E

-

I

S

S

I

N

A

T

D

G

Y

L

V

V

D

D

M

L

V

I

D

D

I

V

E

E

-

L

Y

F

T

M

S

G

F

D

R

E

I

V

N

I

K

D

E

E

I

V

V

V

D

N

L

F

Y

A

H

H

S

K

K

K

G

E

K

V

A

K

V

V

I

I

M

I

S

S

Y

N

H
|
H

D

D

F

F

E

N

K

K

T

T

P

P

S

K

D

K

D

E

Y

E

I

I

Q

V

S

S

I

R

I

L

D

C

E

R

S

M

K

Q

T

E

L

L

G

G

A

A

D

D

I

L

V

P

K
|
K

Y

I

A

A

F

V

K

M

A

P

N

Q

S

N

F

E

Q

K

D

D

V

V

A

L

R

V

V

L

M

L

C

E

I

A

T

T

H

N

R

E

N

M

-

F

-

K

-

I

-

Y

R

A

E

D

K

R

N

P

L

I

V

I

A

T

I
x
M

L

S

M

M

G

S

E

G

I

M

G

G

K

V

V

I

S

S

R
|
R

V

L

V

C

A

G

P

E

V

I

F

F

G

G

S

S

L

A

I

L

T

T

Y
x
F

T

G

F

A

I

A

G

K

Q

S

S

V

F
x
S

A
|
A

P

P

G

G

Q

Q

I

I

E

S

V

F

Q

K

K

E

L

L

N

N

E

S

L

V

L

L

E

N

F

L

N

H

active site: E87 (= E78), H144 (= H131), K171 (= K158)
binding 3-amino-4,5-dihydroxy-cyclohex-1-enecarboxylate: E47 (= E41), R49 (= R43), K171 (= K158), M204 (≠ I187), R214 (= R197), F226 (≠ Y209), S233 (≠ F216), A234 (= A217)

4h3dB 1.95 angstrom crystal structure of of type i 3-dehydroquinate dehydratase (arod) from clostridium difficile with covalent modified comenic acid.
31% identity, 91% coverage: 15:234/242 of query aligns to 18:251/254 of 4h3dB

query
sites
4h3dB

K

K

I

I

A

C

V

V

P

P

I

I

D

G

E

K

N

N

V

K

E

K

N

D

T

I

L

I

S

K

I

E

A

A

L

K

-

E

L

L

E

K

N

D

-

A

-

C

V

L

D

D

I

I

E

E

L

W

R

R

I

V

D

D

Q

F

F

F

K

E

S

N

K

V

D

E

L

N

A

-

H

-

I

-

L

-

G

-

I

-

I

I

K

K

K

E

V

V

K

K

E

E

-

V

-

L

-

Y

-

E

-

L

K

R

G

S

F

Y

I

I

A

H

-

D

-

I

-

P

-

L

L

L

A

F

T

T

V

F

R

R

S

S

K

V

L

V

E
|
E

G

G

A

E

D

K

I

L

P

I

D

S

E

R

E

D

R

Y

L

Y

K

T

I

T

F

L

S

N

-

K

-

E

-

I

S

S

I

N

A

T

D

G

Y

L

V

V

D

D

M

L

V

I

D

D

I

V

E

E

-

L

Y

F

T

M

S

G

F

D

R

E

I

V

N

I

K

D

E

E

I

V

V

V

D

N

L

F

Y

A

H

H

S

K

K

K

G

E

K

V

A

K

V

V

I

I

M

I

S

S

Y

N

H
|
H

D

D

F

F

E

N

K

K

T

T

P

P

S

K

D

K

D

E

Y

E

I

I

Q

V

S

S

I

R

I

L

D

C

E

R

S

M

K

Q

T

E

L

L

G

G

A

A

D

D

I

L

V

P

K
|
K

Y

I

A

A

F

V

K

M

A

P

N

Q

S

N

F

E

Q

K

D

D

V

V

A

L

R

V

V

L

M

L

C

E

I

A

T

T

H

N

R

E

N

M

-

F

-

K

-

I

-

Y

R

A

E

D

K

R

N

P

L

I

V

I

A

T

I
x
M

L

S

M

M

G

S

E

G

I

M

G

G

K

V

V

I

S

S

R
|
R

V

L

V

C

A

G

P

E

V

I

F

F

G

G

S

S

L

A

I

L

T

T

Y
x
F

T

G

F

A

I

A

G

K

Q

S

S

V

F

S

A

A

P

P

G

G

Q

Q

I

I

E

S

V

F

Q

K

K

E

L

L

N

N

E

S

L

V

L

L

E

N

F

L

N

H

active site: E87 (= E78), H144 (= H131), K171 (= K158)
binding 5-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid: H144 (= H131), K171 (= K158), M204 (≠ I187), R214 (= R197), F226 (≠ Y209)

8b2cAAA 3-dehydroquinate dehydratase (see paper)
31% identity, 81% coverage: 38:234/242 of query aligns to 43:250/252 of 8b2cAAA

query
sites
8b2cAAA

D

D

I

I

I

L

E
|
E

L

W

R
|
R

I

V

D

D

Q

H

F

F

K

M

S

-

K

-

D

D

L

I

A

A

H

S

I

T

L

Q

G

S

I

V

I

L

K

T

K

A

V

A

K

R

-

V

-

I

-

R

-

D

-

A

E

M

K

P

G

D

F

I

I

P

A

L

L

L

A

F

T

T

V

F

R

R

S

S

K

A

L

K

E

E

G

G

A

E

D

Q

-

T

I

I

P

T

D

T

E

Q

E

H

R

Y

L

L

K

T

I

L

F

N

S

R

S

A

I

A

A

I

D

D

-

S

-

G

Y

L

V

V

D

D

M

M

V

I

D

D

I

L

E

E

-

L

Y

F

T

T

S

G

F

D

R

A

I

D

N

V

K

K

E

A

I

T

V

V

D

D

L

Y

Y

A

H

H

S

A

K

H

G

N

K

V

A

Y

V

V

I

V

M

M

S

S

Y

N

H
|
H

D

D

F

F

E

H

K

Q

T

T

P

P

S

S

D

A

D

E

Y

E

I

M

Q

V

S

L

I

R

I

L

D

R

E

K

S

M

K

Q

T

A

L

L

G

G

A

A

D

D

I

I

V

P

K
|
K

Y

I

A

A

F

V

K

M

A

P

N

Q

S

S

F

K

Q

H

D

D

V

V

A

L

R

T

V

L

M

L

C

T

I

A

T

T

-

L

-

E

-

M

-

Q

H

Q

R

H

N

Y

R

A

E

D

K

R

N

P

L

V

V

I

A

T

I

M

L

S

M
|
M

G

A

E

K

I

E

G

G

K

V

V

I

S

S

R
|
R

V

L

V

A

A

G

P

E

V

V

F

F

G

G

S

S

L

A

I

A

T

T

Y
x
F

T

G

F

A

I

V

G

K

Q

Q

S

A

F

S

A
|
A

P

P

G

G

Q
|
Q

I

I

E

A

V

V

Q

N

K

D

L

L

N

R

E

S

L

V

L

L

E

M

F

I

F

L

N

H

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 (= E41), R48 (= R43), H143 (= H131), K170 (= K158), M205 (= M189), R213 (= R197), F225 (≠ Y209), A233 (= A217), Q236 (= Q220)

8b2bAAA 3-dehydroquinate dehydratase (see paper)
31% identity, 81% coverage: 38:234/242 of query aligns to 43:250/252 of 8b2bAAA

query
sites
8b2bAAA

D

D

I

I

I

L

E
|
E

L

W

R
|
R

I

V

D

D

Q

H

F

F

K

M

S

-

K

-

D

D

L

I

A

A

H

S

I

T

L

Q

G

S

I

V

I

L

K

T

K

A

V

A

K

R

-

V

-

I

-

R

-

D

-

A

E

M

K

P

G

D

F

I

I

P

A

L

L

L

A

F

T

T

V

F

R

R

S

S

K

A

L

K

E

E

G

G

A

E

D

Q

-

T

I

I

P

T

D

T

E

Q

E

H

R

Y

L

L

K

T

I

L

F

N

S

R

S

A

I

A

A

I

D

D

-

S

-

G

Y

L

V

V

D

D

M

M

V

I

D

D

I

L

E

E

-

L

Y

F

T

T

S

G

F

D

R

A

I

D

N

V

K

K

E

A

I

T

V

V

D

D

L

Y

Y

A

H

H

S

A

K

H

G

N

K

V

A

Y

V

V

I

V

M

M

S

S

Y

N

H
|
H

D

D

F

F

E

H

K

Q

T

T

P

P

S

S

D

A

D

E

Y

E

I

M

Q

V

S

L

I

R

I

L

D

R

E

K

S

M

K

Q

T

A

L

L

G

G

A

A

D

D

I

I

V

P

K
|
K

Y

I

A

A

F

V

K

M

A

P

N

Q

S

S

F

K

Q

H

D

D

V

V

A

L

R

T

V

L

M

L

C

T

I

A

T

T

-

L

-

E

-

M

-

Q

H

Q

R

H

N

Y

R

A

E

D

K

R

N

P

L

V

V

I

A

T

I

M

L

S

M

M

G

A

E

K

I

E

G

G

K

V

V

I

S

S

R
|
R

V

L

V

A

A

G

P

E

V

V

F

F

G

G

S

S

L

A

I

A

T

T

Y
x
F

T

G

F

A

I

V

G

K

Q

Q

S

A

F
x
S

A
|
A

P

P

G

G

Q
|
Q

I

I

E

A

V

V

Q

N

K

D

L

L

N

R

E

S

L

V

L

L

E

M

F

I

F

L

N

H

binding (4R,5R)-3-amino-4,5-dihydroxy-cyclohexene-1-carboxylic acid: E46 (= E41), R48 (= R43), H143 (= H131), K170 (= K158), R213 (= R197), F225 (≠ Y209), S232 (≠ F216), A233 (= A217), Q236 (= Q220)

6sfeA Crystal structure of dhq1 from salmonella typhi covalently modified by compound 7 (see paper)
31% identity, 81% coverage: 38:234/242 of query aligns to 43:250/252 of 6sfeA

query
sites
6sfeA

D

D

I

I

I

L

E
|
E

L

W

R
|
R

I

V

D

D

Q

H

F

F

K

M

S

-

K

-

D

D

L

I

A

A

H

S

I

T

L

Q

G

S

I

V

I

L

K

T

K

A

V

A

K

R

-

V

-

I

-

R

-

D

-

A

E

M

K

P

G

D

F

I

I

P

A

L

L

L

A

F

T

T

V

F

R
|
R

S

S

K

A

L

K

E
|
E

G

G

A

E

D

Q

-

T

I

I

P

T

D

T

E

Q

E

H

R

Y

L

L

K

T

I

L

F

N

S

R

S

A

I

A

A

I

D

D

-

S

-

G

Y

L

V

V

D

D

M

M

V

I

D

D

I

L

E

E

-

L

Y

F

T

T

S

G

F

D

R

A

I

D

N

V

K

K

E

A

I

T

V

V

D

D

L

Y

Y

A

H

H

S

A

K

H

G

N

K

V

A

Y

V

V

I

V

M

M

S

S

Y

N

H
|
H

D

D

F

F

E

H

K

Q

T

T

P

P

S

S

D

A

D

E

Y

E

I

M

Q

V

S

L

I

R

I

L

D

R

E

K

S

M

K

Q

T

A

L

L

G

G

A

A

D

D

I

I

V

P

K
|
K

Y

I

A

A

F

V

K

M

A

P

N

Q

S

S

F

K

Q

H

D

D

V

V

A

L

R

T

V

L

M

L

C

T

I

A

T

T

-

L

-

E

-

M

-

Q

H

Q

R

H

N

Y

R

A

E

D

K

R

N

P

L

V

V

I

A

T

I

M

L

S

M

M

G

A

E

K

I

E

G

G

K

V

V

I

S

S

R
|
R

V

L

V

A

A

G

P

E

V

V

F

F

G

G

S

S

L

A

I

A

T

T

Y
x
F

T

G

F

A

I

V

G

K

Q

Q

S

A

F
x
S

A
|
A

P

P

G

G

Q
|
Q

I

I

E

A

V

V

Q

N

K

D

L

L

N

R

E

S

L

V

L

L

E

M

F

I

F

L

N

H

active site: E86 (= E78), H143 (= H131), K170 (= K158)
binding (1~{S},3~{S},4~{S},5~{R})-3-(aminomethyl)-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid: E46 (= E41), R48 (= R43), R82 (= R74), H143 (= H131), K170 (= K158), R213 (= R197), F225 (≠ Y209), S232 (≠ F216), A233 (= A217), Q236 (= Q220)

6h5jA Crystal structure of dhq1 from salmonella typhi covalently modified by ligand 4
31% identity, 81% coverage: 38:234/242 of query aligns to 43:250/252 of 6h5jA

query
sites
6h5jA

D

D

I

I

I

L

E
|
E

L

W

R
|
R

I

V

D

D

Q

H

F

F

K

M

S

-

K

-

D

D

L

I

A

A

H

S

I

T

L

Q

G

S

I

V

I

L

K

T

K

A

V

A

K

R

-

V

-

I

-

R

-

D

-

A

E

M

K

P

G

D

F

I

I

P

A

L

L

L

A

F

T

T

V

F

R
|
R

S

S

K

A

L

K

E
|
E

G

G

A

E

D

Q

-

T

I

I

P

T

D

T

E

Q

E

H

R

Y

L

L

K

T

I

L

F

N

S

R

S

A

I

A

A

I

D

D

-

S

-

G

Y

L

V

V

D

D

M

M

V

I

D

D

I

L

E

E

-

L

Y

F

T

T

S

G

F

D

R

A

I

D

N

V

K

K

E

A

I

T

V

V

D

D

L

Y

Y

A

H

H

S

A

K

H

G

N

K

V

A

Y

V

V

I

V

M

M

S

S

Y

N

H
|
H

D

D

F

F

E

H

K

Q

T

T

P

P

S

S

D

A

D

E

Y

E

I

M

Q

V

S

L

I

R

I

L

D

R

E

K

S

M

K

Q

T

A

L

L

G

G

A

A

D

D

I

I

V

P

K
|
K

Y

I

A

A

F

V

K

M

A

P

N

Q

S

S

F

K

Q

H

D

D

V

V

A

L

R

T

V

L

M

L

C

T

I

A

T

T

-

L

-

E

-

M

-

Q

H

Q

R

H

N

Y

R

A

E

D

K

R

N

P

L

V

V

I

A

T

I

M

L

S

M

M

G

A

E

K

I

E

G

G

K

V

V

I

S

S

R
|
R

V

L

V

A

A

G

P

E

V

V

F

F

G

G

S

S

L

A

I

A

T

T

Y
x
F

T

G

F

A

I

V

G

K

Q

Q

S

A

F
x
S

A
|
A

P

P

G

G

Q
|
Q

I

I

E

A

V

V

Q

N

K

D

L

L

N

R

E

S

L

V

L

L

E

M

F

I

F

L

N

H

active site: E86 (= E78), H143 (= H131), K170 (= K158)
binding (3~{R})-3,4,5-tris(hydroxyl)cyclohexane-1-carboxylic acid: E46 (= E41), R48 (= R43), R82 (= R74), H143 (= H131), K170 (= K158), R213 (= R197), F225 (≠ Y209), S232 (≠ F216), A233 (= A217), Q236 (= Q220)

6h5gA Crystal structure of dhq1 from salmonella typhi covalently modified by ligand 3
31% identity, 81% coverage: 38:234/242 of query aligns to 43:250/252 of 6h5gA

query
sites
6h5gA

D

D

I

I

I

L

E
|
E

L

W

R
|
R

I

V

D

D

Q

H

F

F

K

M

S

-

K

-

D

D

L

I

A

A

H

S

I

T

L

Q

G

S

I

V

I

L

K

T

K

A

V

A

K

R

-

V

-

I

-

R

-

D

-

A

E

M

K

P

G

D

F

I

I

P

A

L

L

L

A

F

T

T

V

F

R
|
R

S

S

K

A

L

K

E
|
E

G

G

A

E

D

Q

-

T

I

I

P

T

D

T

E

Q

E

H

R

Y

L

L

K

T

I

L

F

N

S

R

S

A

I

A

A

I

D

D

-

S

-

G

Y

L

V

V

D

D

M

M

V

I

D

D

I

L

E

E

-

L

Y

F

T

T

S

G

F

D

R

A

I

D

N

V

K

K

E

A

I

T

V

V

D

D

L

Y

Y

A

H

H

S

A

K

H

G

N

K

V

A

Y

V

V

I

V

M

M

S

S

Y

N

H
|
H

D

D

F

F

E

H

K

Q

T

T

P

P

S

S

D

A

D

E

Y

E

I

M

Q

V

S

L

I

R

I

L

D

R

E

K

S

M

K

Q

T

A

L

L

G

G

A

A

D

D

I

I

V

P

K
|
K

Y

I

A

A

F

V

K

M

A

P

N

Q

S

S

F

K

Q

H

D

D

V

V

A

L

R

T

V

L

M

L

C

T

I

A

T

T

-

L

-

E

-

M

-

Q

H

Q

R

H

N

Y

R

A

E

D

K

R

N

P

L

V

V

I

A

T

I
x
M

L

S

M

M

G

A

E

K

I

E

G

G

K

V

V

I

S

S

R
|
R

V

L

V

A

A

G

P

E

V

V

F

F

G

G

S

S

L

A

I

A

T

T

Y
x
F

T

G

F

A

I

V

G

K

Q

Q

S

A

F
x
S

A
|
A

P

P

G

G

Q
|
Q

I

I

E

A

V

V

Q

N

K

D

L

L

N

R

E

S

L

V

L

L

E

M

F

I

F

L

N

H

active site: E86 (= E78), H143 (= H131), K170 (= K158)
binding (1~{R},3~{S},4~{R},5~{R})-3-methyl-4,5-bis(hydroxyl)cyclohexane-1-carboxylic acid: E46 (= E41), R48 (= R43), R82 (= R74), K170 (= K158), M203 (≠ I187), R213 (= R197), F225 (≠ Y209), S232 (≠ F216), A233 (= A217), Q236 (= Q220)

6h5cA Crystal structure of dhq1 from salmonella typhi covalently modified by ligand 1
31% identity, 81% coverage: 38:234/242 of query aligns to 43:250/252 of 6h5cA

query
sites
6h5cA

D

D

I

I

I

L

E
|
E

L

W

R
|
R

I

V

D

D

Q

H

F

F

K

M

S

-

K

-

D

D

L

I

A

A

H

S

I

T

L

Q

G

S

I

V

I

L

K

T

K

A

V

A

K

R

-

V

-

I

-

R

-

D

-

A

E

M

K

P

G

D

F

I

I

P

A

L

L

L

A

F

T

T

V

F

R
|
R

S

S

K

A

L

K

E
|
E

G

G

A

E

D

Q

-

T

I

I

P

T

D

T

E

Q

E

H

R

Y

L

L

K

T

I

L

F

N

S

R

S

A

I

A

A

I

D

D

-

S

-

G

Y

L

V

V

D

D

M

M

V

I

D

D

I

L

E

E

-

L

Y

F

T

T

S

G

F

D

R

A

I

D

N

V

K

K

E

A

I

T

V

V

D

D

L

Y

Y

A

H

H

S

A

K

H

G

N

K

V

A

Y

V

V

I

V

M

M

S

S

Y

N

H
|
H

D

D

F

F

E

H

K

Q

T

T

P

P

S

S

D

A

D

E

Y

E

I

M

Q

V

S

L

I

R

I

L

D

R

E

K

S

M

K

Q

T

A

L

L

G

G

A

A

D

D

I

I

V

P

K
|
K

Y

I

A

A

F

V

K

M

A

P

N

Q

S

S

F

K

Q

H

D

D

V

V

A

L

R

T

V

L

M

L

C

T

I

A

T

T

-

L

-

E

-

M

-

Q

H

Q

R

H

N

Y

R

A

E

D

K

R

N

P

L

V

V

I

A

T

I

M

L

S

M

M

G

A

E

K

I

E

G

G

K

V

V

I

S

S

R
|
R

V

L

V

A

A

G

P

E

V

V

F

F

G

G

S

S

L

A

I

A

T

T

Y
x
F

T

G

F

A