SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_012759631.1 NCBI__GCF_000023185.1:WP_012759631.1 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)

Q9R4E4 3-phosphoshikimate 1-carboxyvinyltransferase; 5-enolpyruvylshikimate-3-phosphate synthase; EPSP synthase; EPSPS; CP4 EPSP synthase; EC 2.5.1.19 from Agrobacterium sp. (strain CP4) (see paper)
87% identity, 99% coverage: 1:447/452 of query aligns to 1:447/455 of Q9R4E4

query
sites
Q9R4E4

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S29 (= S29) binding 3-phosphoshikimate
R33 (= R33) binding 3-phosphoshikimate
A100 (≠ G100) mutation to G: Confers sensitivity to glyphosate allowing glyphosate to bind in its extended, inhibitory conformation.
S173 (= S173) binding 3-phosphoshikimate
A174 (= A174) binding 3-phosphoshikimate
Q175 (= Q175) binding 3-phosphoshikimate
D326 (= D326) binding 3-phosphoshikimate
K353 (= K353) binding 3-phosphoshikimate

2pqcA Cp4 epsps liganded with (r)-phosphonate tetrahedral reaction intermediate analog (see paper)
88% identity, 97% coverage: 8:447/452 of query aligns to 3:442/445 of 2pqcA

query
sites
2pqcA

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active site: K23 (= K28), S24 (= S29), D50 (= D55), N93 (= N98), R123 (= R128), D321 (= D326), E349 (= E354), H399 (= H404), R400 (= R405), T426 (= T431)
binding [3r-[3a,4a,5b(r*)]]-5-(1-carboxy-1-phosphonoethoxy)-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid: K23 (= K28), S24 (= S29), R28 (= R33), T96 (= T101), R123 (= R128), S168 (= S173), Q170 (= Q175), D321 (= D326), K348 (= K353), E349 (= E354), R352 (= R357), R400 (= R405)

2pqbA Cp4 epsps liganded with (r)-difluoromethyl tetrahedral intermediate analog (see paper)
88% identity, 97% coverage: 8:447/452 of query aligns to 3:442/445 of 2pqbA

query
sites
2pqbA

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R

R

P

P

D

D

G

G

K

K

G

G

L

L

G

G

N

N

A

A

A

S

D

G

G

A

R

A

V

V

S

A

T

T

H

H

L

L

D

D

H
|
H

R
|
R

I

I

A

A

M

M

S

S

F

F

L

L

V

V

M

M

G

G

L

L

A

V

S

S

E

E

H

N

P

P

V

V

T

T

I

V

D

D

A

A

A

T

M

M

I

I

A

A

T
|
T

S

S

F

F

P

P

E

E

F

F

M

M

Q

D

L

L

M

M

T

A

G

G

L

L

G

G

A

A

K

K

I

I

active site: K23 (= K28), S24 (= S29), D50 (= D55), N93 (= N98), R123 (= R128), D321 (= D326), E349 (= E354), H399 (= H404), R400 (= R405), T426 (= T431)
binding (3r,4s,5r)-5-[(1r)-1-carboxy-2,2-difluoro-1-(phosphonooxy)ethoxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid: K23 (= K28), S24 (= S29), R28 (= R33), A95 (≠ G100), T96 (= T101), R123 (= R128), S168 (= S173), Q170 (= Q175), D321 (= D326), K348 (= K353), E349 (= E354), R352 (= R357), R400 (= R405)

2ggaA Cp4 epsp synthase liganded with s3p and glyphosate (see paper)
88% identity, 97% coverage: 8:447/452 of query aligns to 3:442/445 of 2ggaA

query
sites
2ggaA

K

R

P

P

A

A

T

T

A

A

R

R

K

K

S

S

A

S

G

G

L

L

T

S

G

G

S

T

V

V

R

R

I

I

P

P

G

G

D

D

K
|
K

S
|
S

I

I

S

S

H

H

R
|
R

S

S

F

F

M

M

F

F

G

G

L

L

A

A

S

S

G

G

E

E

T

T

R

R

I

I

T

T

G

G

L

L

E

E

G

G

E

E

D
|
D

V

V

I

I

N

N

T

T

G

G

R

K

A

A

M

M

Q

Q

A

A

M

M

G

G

A

A

R

R

I

I

R

R

K

K

E

E

G

G

E

D

Q

T

W

W

V

I

I

I

D

D

G

G

T

V

G

G

N

N

G

G

A

G

L

L

A

A

P

P

D

E

A

A

P

P

L

L

D

D

F

F

G

G

N
|
N

A
|
A

G
x
A

T
|
T

G

G

V

C

R

R

L

L

T

T

M

M

G

G

L

L

V

V

G

G

T

V

Y

Y

D

D

F

F

R

D

S

S

T

T

F

F

T

I

G

G

D

D

A

A

S

S

L

L

S

T

K

K

R
|
R

P

P

M

M

G

G

R

R

V

V

L

L

N

N

P

P

L

L

R

R

E

E

M

M

G

G

V

V

Q

Q

V

V

S

K

A

S

S

E

E

D

G

G

D

D

R

R

L

L

P

P

V

V

T

T

L

L

R

R

G

G

P

P

G

K

T

T

P

P

S

T

P

P

I

I

R

T

Y

Y

R

R

V

V

P

P

M

M

A

A

S
|
S

A
|
A

Q
|
Q

V

V

K

K

S

S

A

A

V

V

L

L

A

A

G

G

L

L

N

N

T

T

P

P

G

G

I

I

T

T

V

V

I

I

E

E

P

P

V

I

M

M

T

T

R
|
R

D

D

H

H

T

T

E

E

K

K

M

M

L

L

Q

Q

G

G

F

F

G

G

A

A

A

N

L

L

S

T

V

V

E

E

T

T

D

D

S

A

E

D

G

G

V

V

R

R

T

T

I

I

R

R

L

L

E

E

G

G

R

R

G

G

K

K

L

L

A

T

G

G

Q

Q

V

V

I

I

D

D

V

V

P

P

G

G

D

D

P

P

S

S

T

T

A

A

F

F

P

P

L

L

V

V

A

A

L

L

V

V

P

P

G

G

S

S

D

D

I

V

T

T

I

I

V

L

N

N

V

V

L

L

M

M

N

N

P

P

T

T

R

R

T

T

G

G

L

L

I

I

L

L

T

T

L

L

Q

Q

E

E

M

M

G

G

A

A

D

D

I

I

E

E

V

V

A

I

N

N

A

P

R

R

L

L

A

A

G

G

E

E

D

D

V

V

A

A

D

D

L

L

R

R

V

V

R

R

H

S

S

S

E

T

L

L

K

K

G

G

V

V

T

T

V

V

P

P

E

E

E

D

R

R

A

A

P

P

S

S

M

M

I

I

D
|
D

E

E

Y

Y

P

P

I

I

L

L

A

A

V

V

A

A

C

A

F

F

A

A

E

E

G

G

A

A

T

T

I

V

M

M

K

N

G

G

L

L

E

E

L

L

R

R

V

V

K
|
K

E
|
E

S

S

D

D

R
|
R

L

L

S

S

A

A

V

V

A

A

D

N

G

G

L

L

K

K

L

L

N

N

G

G

V

V

D

D

C

C

D

D

E

E

G

G

E

E

D

T

F

S

L

L

I

V

V

V

R

R

G

G

R

R

P

P

D

D

G

G

K

K

G

G

L

L

G

G

N

N

A

A

A

S

D

G

G

A

R

A

V

V

S

A

T

T

H

H

L

L

D

D

H
|
H

R
|
R

I

I

A

A

M

M

S

S

F

F

L

L

V

V

M

M

G

G

L

L

A

V

S

S

E

E

H

N

P

P

V

V

T

T

I

V

D

D

A

A

A

T

M

M

I

I

A

A

T
|
T

S

S

F

F

P

P

E

E

F

F

M

M

Q

D

L

L

M

M

T

A

G

G

L

L

G

G

A

A

K

K

I

I

active site: K23 (= K28), S24 (= S29), D50 (= D55), N93 (= N98), R123 (= R128), D321 (= D326), E349 (= E354), H399 (= H404), R400 (= R405), T426 (= T431)
binding glyphosate: K23 (= K28), A94 (= A99), A95 (≠ G100), T96 (= T101), R123 (= R128), D321 (= D326), E349 (= E354), R352 (= R357), R400 (= R405)
binding shikimate-3-phosphate: S24 (= S29), R28 (= R33), S168 (= S173), A169 (= A174), Q170 (= Q175), R195 (= R200), D321 (= D326), K348 (= K353)

2gg6A Cp4 epsp synthase liganded with s3p (see paper)
88% identity, 97% coverage: 8:447/452 of query aligns to 3:442/445 of 2gg6A

query
sites
2gg6A

K

R

P

P

A

A

T

T

A

A

R

R

K

K

S

S

A

S

G

G

L

L

T

S

G

G

S

T

V

V

R

R

I

I

P

P

G

G

D

D

K
|
K

S
|
S

I

I

S

S

H

H

R
|
R

S

S

F

F

M

M

F

F

G

G

L

L

A

A

S

S

G

G

E

E

T

T

R

R

I

I

T

T

G

G

L

L

E

E

G

G

E

E

D
|
D

V

V

I

I

N

N

T

T

G

G

R

K

A

A

M

M

Q

Q

A

A

M

M

G

G

A

A

R

R

I

I

R

R

K

K

E

E

G

G

E

D

Q

T

W

W

V

I

I

I

D

D

G

G

T

V

G

G

N

N

G

G

A

G

L

L

A

A

P

P

D

E

A

A

P

P

L

L

D

D

F

F

G

G

N
|
N

A

A

G

A

T
|
T

G

G

V

C

R

R

L

L

T

T

M

M

G

G

L

L

V

V

G

G

T

V

Y

Y

D

D

F

F

R

D

S

S

T

T

F

F

T

I

G

G

D

D

A

A

S

S

L

L

S

T

K

K

R
|
R

P

P

M

M

G

G

R

R

V

V

L

L

N

N

P

P

L

L

R

R

E

E

M

M

G

G

V

V

Q

Q

V

V

S

K

A

S

S

E

E

D

G

G

D

D

R

R

L

L

P

P

V

V

T

T

L

L

R

R

G

G

P

P

G

K

T

T

P

P

S

T

P

P

I

I

R

T

Y

Y

R

R

V

V

P

P

M

M

A

A

S
|
S

A

A

Q
|
Q

V

V

K

K

S

S

A

A

V

V

L

L

A

A

G

G

L

L

N

N

T

T

P

P

G

G

I

I

T

T

V

V

I

I

E

E

P

P

V

I

M

M

T

T

R

R

D

D

H

H

T

T

E

E

K

K

M

M

L

L

Q

Q

G

G

F

F

G

G

A

A

A

N

L

L

S

T

V

V

E

E

T

T

D

D

S

A

E

D

G

G

V

V

R

R

T

T

I

I

R

R

L

L

E

E

G

G

R

R

G

G

K

K

L

L

A

T

G

G

Q

Q

V

V

I

I

D

D

V

V

P

P

G

G

D

D

P

P

S

S

T

T

A

A

F

F

P

P

L

L

V

V

A

A

L

L

V

V

P

P

G

G

S

S

D

D

I

V

T

T

I

I

V

L

N

N

V

V

L

L

M

M

N

N

P

P

T

T

R

R

T

T

G

G

L

L

I

I

L

L

T

T

L

L

Q

Q

E

E

M

M

G

G

A

A

D

D

I

I

E

E

V

V

A

I

N

N

A

P

R

R

L

L

A

A

G

G

E

E

D

D

V

V

A

A

D

D

L

L

R

R

V

V

R

R

H

S

S

S

E

T

L

L

K

K

G

G

V

V

T

T

V

V

P

P

E

E

E

D

R

R

A

A

P

P

S

S

M

M

I

I

D
|
D

E

E

Y

Y

P

P

I

I

L

L

A

A

V

V

A

A

C

A

F

F

A

A

E

E

G

G

A

A

T

T

I

V

M

M

K

N

G

G

L

L

E

E

L

L

R

R

V

V

K
|
K

E
|
E

S

S

D

D

R

R

L

L

S

S

A

A

V

V

A

A

D

N

G

G

L

L

K

K

L

L

N

N

G

G

V

V

D

D

C

C

D

D

E

E

G

G

E

E

D

T

F

S

L

L

I

V

V

V

R

R

G

G

R

R

P

P

D

D

G

G

K

K

G

G

L

L

G

G

N

N

A

A

A

S

D

G

G

A

R

A

V

V

S

A

T

T

H

H

L

L

D

D

H
|
H

R
|
R

I

I

A

A

M

M

S

S

F

F

L

L

V

V

M

M

G

G

L

L

A

V

S

S

E

E

H

N

P

P

V

V

T

T

I

V

D

D

A

A

A

T

M

M

I

I

A

A

T
|
T

S

S

F

F

P

P

E

E

F

F

M

M

Q

D

L

L

M

M

T

A

G

G

L

L

G

G

A

A

K

K

I

I

active site: K23 (= K28), S24 (= S29), D50 (= D55), N93 (= N98), R123 (= R128), D321 (= D326), E349 (= E354), H399 (= H404), R400 (= R405), T426 (= T431)
binding shikimate-3-phosphate: S24 (= S29), R28 (= R33), T96 (= T101), S168 (= S173), Q170 (= Q175), D321 (= D326), K348 (= K353)

3slhD 1.70 angstrom resolution structure of 3-phosphoshikimate 1- carboxyvinyltransferase (aroa) from coxiella burnetii in complex with shikimate-3-phosphate and glyphosate
42% identity, 96% coverage: 15:450/452 of query aligns to 10:434/440 of 3slhD

query
sites
3slhD

S

S

A

Q

G

G

L

L

T

S

G

G

S

E

V

I

R

C

I

V

P

P

G

G

D

D

K
|
K

S
|
S

I

I

S

S

H

H

R
|
R

S

A

F

V

M

L

F

L

G

A

L

I

A

A

S

E

G

G

E

Q

T

T

R

Q

I

V

T

D

G

G

L

F

L

L

E

M

G

G

E

A

D
|
D

V

N

I

L

N

A

T

M

G

V

R

S

A

A

M

L

Q

Q

A

Q

M

M

G

G

A

A

R

S

I

I

R

Q

-

V

-

I

K

E

E

D

G

E

E

N

Q

I

W

L

V

V

I

V

D

E

G

G

T

V

G

G

N

M

G

T

A

G

L

L

L

Q

A

A

P

P

D

P

A

E

P

A

L

L

D

D

F

C

G

G

N
|
N

A

S

G
|
G

T
|
T

G

A

V

I

R

R

L

L

T

L

M

S

G

G

L

L

V

L

G

A

T

G

Y

Q

D

P

F

F

R

N

S

T

T

V

F

L

T

T

G

G

D

D

A

S

S

S

L

L

S

Q

K

R

R
|
R

P

P

M

M

G

K

R

R

V

I

L

I

N

D

P

P

L

L

R

T

E

L

M

M

G

G

V

A

Q

K

V

I

S

D

A

-

S

S

E

T

G

G

D

N

R

V

L

P

P

P

V

L

T

K

L

I

R

Y

G

G

P

N

G

P

T

R

P

L

S

T

P

G

I

I

R

H

Y

Y

R

Q

V

L

P

P

M

M

A

A

S
|
S

A

A

Q
|
Q

V

V

K

K

S

S

A

C

V

L

L

L

A

A

G

G

L

L

N

Y

T

A

P

R

G

G

I

K

T

T

T

C

V

I

I

T

E

E

P

P

V

A

M

P

T

S

R
|
R

D

D

H

H

T

T

E

E

K

R

M

L

L

L

Q

K

G

H

F

F

G

H

A

Y

A

T

L

L

S

Q

V

K

E

D

T

K

D

Q

S

S

E

-

G

-

V

-

R

-

T

-

I

I

R

C

L

V

E

S

G

G

R

G

G

G

K

K

L

L

A

K

G

A

Q

N

V

D

I

I

D

S

V

I

P

P

G

G

D

D

P

I

S

S

T

A

A

A

F

F

P

F

L

I

V

V

A

A

L

T

L

I

V

T

P

P

G

G

S

S

D

A

I

I

T

R

I

L

V

C

N

R

V

V

L

G

M

V

N

N

P

P

T

T

R

R

T

L

G

G

L

V

I

I

L

N

T

L

L

L

Q

K

E

M

M

M

G

G

A

A

D

D

I

I

E

E

V

V

A

T

N

H

A

Y

R

T

L

E

A

K

G

N

G

E

E

E

D

P

V

T

A

A

D

D

L

I

R

T

V

V

R

R

H

H

S

A

E

R

L

L

K

K

G

G

V

I

T

D

V

I

P

P

E

P

E

D

R

Q

A

V

P

P

S

L

M

T

I

I

D
|
D

E

E

Y

F

P

P

I

V

L

L

A

L

V

I

A

A

C

A

F

V

A

A

E

Q

G

G

A

K

T

T

I

V

M

L

K

R

G

D

L

A

E

A

E

E

L

L

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

L

I

S

A

A

A

V

M

A

V

D

D

G

G

L

L

K

Q

L

K

N

L

G

G

V

I

D

A

C

A

D

E

E

S

G

L

E

P

D

D

F

G

L

V

I

I

V

I

R

Q

G

G

R

-

P

-

D

-

G

-

K

-

G

-

L

-

G

G

N

T

A

L

A

E

D

G

G

G

R

E

V

V

S

N

T

S

H

Y

L

D

D

D

H
|
H

R
|
R

I

I

A

A

M

M

S

A

F

F

L

A

V

V

M

A

G

G

L

T

A

L

S

A

E

K

H

G

P

P

V

V

T

R

I

I

D

R

D

N

A

C

A

D

M

N

I

V

A

K

T
|
T

S

S

F

F

P

P

E

N

F

F

M

V

Q

E

L

L

M

A

T

N

G

E

L

V

G

G

A

M

K

N

I

V

A

K

E

G

V

V

active site: K23 (= K28), S24 (= S29), D50 (= D55), N95 (= N98), R125 (= R128), D317 (= D326), E345 (= E354), H388 (= H404), R389 (= R405), T415 (= T431)
binding glyphosate: K23 (= K28), G97 (= G100), T98 (= T101), R125 (= R128), Q171 (= Q175), D317 (= D326), E345 (= E354), R348 (= R357), H388 (= H404), R389 (= R405)
binding shikimate-3-phosphate: S24 (= S29), R28 (= R33), S169 (= S173), Q171 (= Q175), R196 (= R200), D317 (= D326), K344 (= K353)
binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: S24 (= S29), R28 (= R33), T98 (= T101), Q171 (= Q175), R196 (= R200), D317 (= D326), K344 (= K353)

Q83E11 3-phosphoshikimate 1-carboxyvinyltransferase; 5-enolpyruvylshikimate-3-phosphate synthase; EPSP synthase; EPSPS; EC 2.5.1.19 from Coxiella burnetii (strain RSA 493 / Nine Mile phase I)
42% identity, 96% coverage: 15:450/452 of query aligns to 8:432/438 of Q83E11

query
sites
Q83E11

S

S

A

Q

G

G

L

L

T

S

G

G

S

E

V

I

R

C

I

V

P

P

G

G

D

D

K
|
K

S
|
S

I

I

S

S

H

H

R
|
R

S

A

F

V

M

L

F

L

G

A

L

I

A

A

S

E

G

G

E

Q

T

T

R

Q

I

V

T

D

G

G

L

F

L

L

E

M

G

G

E

A

D

D

V

N

I

L

N

A

T

M

G

V

R

S

A

A

M

L

Q

Q

A

Q

M

M

G

G

A

A

R

S

I

I

R

Q

-

V

-

I

K

E

E

D

G

E

E

N

Q

I

W

L

V

V

I

V

D

E

G

G

T

V

G

G

N

M

G

T

A

G

L

L

L

Q

A

A

P

P

D

P

A

E

P

A

L

L

D

D

F

C

G

G

N
|
N

A
x
S

G
|
G

T
|
T

G

A

V

I

R

R

L

L

T

L

M

S

G

G

L

L

V

L

G

A

T

G

Y

Q

D

P

F

F

R

N

S

T

T

V

F

L

T

T

G

G

D

D

A

S

S

S

L

L

S

Q

K

R

R
|
R

P

P

M

M

G

K

R

R

V

I

L

I

N

D

P

P

L

L

R

T

E

L

M

M

G

G

V

A

Q

K

V

I

S

D

A

-

S

S

E

T

G

G

D

N

R

V

L

P

P

P

V

L

T

K

L

I

R

Y

G

G

P

N

G

P

T

R

P

L

S

T

P

G

I

I

R

H

Y

Y

R

Q

V

L

P

P

M

M

A

A

S
|
S

A
|
A

Q
|
Q

V

V

K

K

S

S

A

C

V

L

L

L

A

A

G

G

L

L

N

Y

T

A

P

R

G

G

I

K

T

T

T

C

V

I

I

T

E

E

P

P

V

A

M

P

T

S

R

R

D

D

H

H

T

T

E

E

K

R

M

L

L

L

Q

K

G

H

F

F

G

H

A

Y

A

T

L

L

S

Q

V

K

E

D

T

K

D

Q

S

S

E

-

G

-

V

-

R

-

T

-

I

I

R

C

L

V

E

S

G

G

R

G

G

G

K

K

L

L

A

K

G

A

Q

N

V

D

I

I

D

S

V

I

P

P

G

G

D

D

P

I

S

S

T

A

A

A

F

F

P

F

L

I

V

V

A

A

L

T

L

I

V

T

P

P

G

G

S

S

D

A

I

I

T

R

I

L

V

C

N

R

V

V

L

G

M

V

N

N

P

P

T

T

R

R

T

L

G

G

L

V

I

I

L

N

T

L

L

L

Q

K

E

M

M

M

G

G

A

A

D

D

I

I

E

E

V

V

A

T

N

H

A

Y

R

T

L

E

A

K

G

N

G

E

E

E

D

P

V

T

A

A

D

D

L

I

R

T

V

V

R

R

H

H

S

A

E

R

L

L

K

K

G

G

V

I

T

D

V

I

P

P

E

P

E

D

R

Q

A

V

P

P

S

L

M

T

I

I

D
|
D

E

E

Y

F

P

P

I

V

L

L

A

L

V

I

A

A

C

A

F

V

A

A

E

Q

G

G

A

K

T

T

I

V

M

L

K

R

G

D

L

A

E

A

E

E

L

L

R

R

V

V

K
|
K

E

E

S

T

D

D

R
|
R

L

I

S

A

A

A

V

M

A

V

D

D

G

G

L

L

K

Q

L

K

N

L

G

G

V

I

D

A

C

A

D

E

E

S

G

L

E

P

D

D

F

G

L

V

I

I

V

I

R

Q

G

G

R

-

P

-

D

-

G

-

K

-

G

-

L

-

G

G

N

T

A

L

A

E

D

G

G

G

R

E

V

V

S

N

T

S

H

Y

L

D

D

D

H

H

R
|
R

I

I

A

A

M

M

S

A

F

F

L

A

V

V

M

A

G

G

L

T

A

L

S

A

E

K

H

G

P

P

V

V

T

R

I

I

D

R

D

N

A

C

A

D

M

N

I

V

A

K

T

T

S

S

F

F

P

P

E

N

F

F

M

V

Q

E

L

L

M

A

T

N

G

E

L

V

G

G

A

M

K

N

I

V

A

K

E

G

V

V

K21 (= K28) binding phosphoenolpyruvate
S22 (= S29) binding 3-phosphoshikimate
R26 (= R33) binding 3-phosphoshikimate
NSGT 93:96 (≠ NAGT 98:101) Phosphoenolpyruvate
G95 (= G100) binding phosphoenolpyruvate
T96 (= T101) binding phosphoenolpyruvate
R123 (= R128) binding phosphoenolpyruvate
S167 (= S173) binding 3-phosphoshikimate
A168 (= A174) binding 3-phosphoshikimate
Q169 (= Q175) binding 3-phosphoshikimate; binding phosphoenolpyruvate
D315 (= D326) binding 3-phosphoshikimate
K342 (= K353) binding 3-phosphoshikimate
R346 (= R357) binding phosphoenolpyruvate
R387 (= R405) binding phosphoenolpyruvate

4egrA 2.50 angstrom resolution structure of 3-phosphoshikimate 1- carboxyvinyltransferase (aroa) from coxiella burnetii in complex with phosphoenolpyruvate
42% identity, 96% coverage: 15:450/452 of query aligns to 10:430/434 of 4egrA

query
sites
4egrA

S

S

A

Q

G

G

L

L

T

S

G

G

S

E

V

I

R

C

I

V

P

P

G

G

D

D

K
|
K

S
|
S

I

I

S

S

H

H

R

R

S

A

F

V

M

L

F

L

G

A

L

I

A

A

S

E

G

G

E

Q

T

T

R

Q

I

V

T

D

G

G

L

F

L

L

E

M

G

G

E

A

D
|
D

V

N

I

L

N

A

T

M

G

V

R

S

A

A

M

L

Q

Q

A

Q

M

M

G

G

A

A

R

S

I

I

R

Q

-

V

-

I

K

E

E

D

G

E

E

N

Q

I

W

L

V

V

I

V

D

E

G

G

T

V

G

G

N

M

G

T

A

G

L

L

L

Q

A

A

P

P

D

P

A

E

P

A

L

L

D

D

F

C

G

G

N
|
N

A

S

G
|
G

T
|
T

G

A

V

I

R

R

L

L

T

L

M

S

G

G

L

L

V

L

G

A

T

G

Y

Q

D

P

F

F

R

N

S

T

T

V

F

L

T

T

G

G

D

D

A

S

S

S

L

L

S

Q

K

R

R
|
R

P

P

M

M

G

K

R

R

V

I

L

I

N

D

P

P

L

L

R

T

E

L

M

M

G

G

V

A

Q

K

V

I

S

D

A

-

S

S

E

T

G

G

D

N

R

V

L

P

P

P

V

L

T

K

L

I

R

Y

G

G

P

N

G

P

T

R

P

L

S

T

P

G

I

I

R

H

Y

Y

R

Q

V

L

P

P

M

M

A

A

S

S

A

A

Q

Q

V

V

K

K

S

S

A

C

V

L

L

L

A

A

G

G

L

L

N

Y

T

A

P

R

G

G

I

K

T

T

T

C

V

I

I

T

E

E

P

P

V

A

M

P

T

S

R

R

D

D

H

H

T

T

E

E

K

R

M

L

L

L

Q

K

G

H

F

F

G

H

A

Y

A

T

L

L

S

Q

V

K

E

Q

T

S

D

-

S

-

E

-

G

-

V

-

R

-

T

-

I

I

R

C

L

V

E

S

G

G

R

G

G

G

K

K

L

L

A

K

G

A

Q

N

V

D

I

I

D

S

V

I

P

P

G

G

D

D

P

I

S

S

T

A

A

A

F

F

P

F

L

I

V

V

A

A

L

T

L

I

V

T

P

P

G

G

S

S

D

A

I

I

T

R

I

L

V

C

N

R

V

V

L

G

M

V

N

N

P

P

T

T

R

R

T

L

G

G

L

V

I

I

L

N

T

L

L

L

Q

K

E

M

M

M

G

G

A

A

D

D

I

I

E

E

V

V

A

T

N

H

A

-

R

-

L

Y

A

T

G

E

G

K

E

E

D

P

V

T

A

A

D

D

L

I

R

T

V

V

R

R

H

H

S

A

E

R

L

L

K

K

G

G

V

I

T

D

V

I

P

P

E

P

E

D

R

Q

A

V

P

P

S

L

M

T

I

I

D
|
D

E

E

Y

F

P

P

I

V

L

L

A

L

V

I

A

A

C

A

F

V

A

A

E

Q

G

G

A

K

T

T

I

V

M

L

K

R

G

D

L

A

E

A

E

E

L

L

R

R

V

V

K

K

E
|
E

S

T

D

D

R
|
R

L

I

S

A

A

A

V

M

A

V

D

D

G

G

L

L

K

Q

L

K

N

L

G

G

V

I

D

A

C

A

D

E

E

S

G

L

E

P

D

D

F

G

L

V

I

I

V

I

R

Q

G

G

R

-

P

-

D

-

G

-

K

-

G

-

L

-

G

G

N

T

A

L

A

E

D

G

G

G

R

E

V

V

S

N

T

S

H

Y

L

D

D

D

H
|
H

R
|
R

I

I

A

A

M

M

S

A

F

F

L

A

V

V

M

A

G

G

L

T

A

L

S

A

E

K

H

G

P

P

V

V

T

R

I

I

D

R

D

N

A

C

A

D

M

N

I

V

A

K

T
|
T

S

S

F

F

P

P

E

N

F

F

M

V

Q

E

L

L

M

A

T

N

G

E

L

V

G

G

A

M

K

N

I

V

A

K

E

G

V

V

active site: K23 (= K28), S24 (= S29), D50 (= D55), N95 (= N98), R125 (= R128), D313 (= D326), E341 (= E354), H384 (= H404), R385 (= R405), T411 (= T431)
binding phosphoenolpyruvate: K23 (= K28), G97 (= G100), T98 (= T101), R125 (= R128), D313 (= D326), E341 (= E354), R344 (= R357), R385 (= R405)

Q9S400 3-phosphoshikimate 1-carboxyvinyltransferase; 5-enolpyruvylshikimate-3-phosphate synthase; EPSP synthase; EPSPS; EC 2.5.1.19 from Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4) (see paper)
43% identity, 94% coverage: 18:443/452 of query aligns to 10:424/427 of Q9S400

query
sites
Q9S400

L

L

T

H

G

G

S

S

V

I

R

R

I

V

P

P

G

G

D

D

K

K

S
|
S

I

I

S

S

H

H

R
|
R

S

S

F

I

M

I

F

F

G

G

G

S

L

L

A

A

S

E

G

G

E

E

T

T

R

K

I

V

T

Y

G

D

L

I

L

L

E

R

G

G

E

E

D

D

V

V

I

L

N

S

T

T

G

M

R

Q

A

V

M

F

Q

R

A

D

M

L

G

G

A

V

R

E

I

I

R

E

K

D

E

K

G

D

E

G

Q

V

W

I

V

T

I

I

D

Q

G

G

T

V

G

G

N

M

G

A

A

G

L

L

L

K

A

A

P

P

D

Q

A

N

P

A

L

L

D

N

F

M

G

G

N

N

A

S

G

G

T

T

G

S

V

I

R

R

L

L

T

I

M

S

G

G

L

V

V

L

G

A

T

G

Y

A

D

D

F

F

R

E

S

V

T

E

F

M

T

F

G

G

D

D

A

D

S

S

L

L

S

S

K

K

R

R

P

P

M

M

G

D

R

R

V

V

L

T

N

L

P

P

L

L

R

K

E

K

M

M

G

G

V

V

Q

S

V

I

S

S

-

G

A

Q

S

T

E

E

G

R

D

D

R

L

L

P

P

P

V

L

T

R

L

L

R

K

G

G

P

T

G

K

T

N

P

L

S

R

P

P

I

I

R

H

Y

Y

R

E

V

L

P

P

M

I

A

A

S
|
S

A
|
A

Q
|
Q

V

V

K

K

S

S

A

A

V

L

L

M

L

F

A

A

G

A

L

L

N

Q

T

A

P

K

G

G

I

E

T

S

T

V

V

I

I

I

E

E

P

K

V

E

M

Y

T

T

R

R

D

N

H

H

T

T

E

E

K

D

M

M

L

L

Q

K

G

Q

F

F

G

G

A

G

A

H

L

L

S

S

V

V

E

D

T

G

D

-

S

-

E

-

G

-

V

-

R

K

T

K

I

I

R

T

L

V

E

Q

G

G

R

P

G

Q

K

K

L

L

A

T

G

G

Q

Q

V

K

I

V

D

V

V

V

P

P

G

G

D

D

P

I

S

S

T

A

A

A

F

F

P

W

L

L

V

V

A

A

A

G

L

L

L

I

V

A

P

P

G

N

S

S

D

R

I

L

T

V

I

L

V

Q

N

N

V

V

L

G

M

I

N

N

P

E

T

T

R

R

T

T

G

G

L

I

I

I

L

D

T

V

L

I

Q

R

E

A

M

M

G

G

A

G

D

K

I

L

E

E

V

I

A

T

N

E

A

I

R

D

L

P

A

V

G

A

G

K

E

S

D

-

V

-

A

A

D

T

L

L

R

I

V

V

R

E

H

S

S

S

E

D

L

L

K

K

G

G

V

T

T

E

V

I

P

G

E

G

E

A

R

L

A

I

P

P

S

R

M

L

I

I

D
|
D

E

E

Y

L

P

P

I

I

L

I

A

A

V

L

A

L

A

A

C

T

F

Q

A

A

E

Q

G

G

A

V

T

T

I

V

M

I

K

K

G

D

L

A

E

E

L

L

R

K

V

V

K
|
K

E

E

S

T

D

D

R

R

L

I

S

Q

A

V

V

V

A

A

D

D

G

A

L

L

K

N

L

S

N

M

G

G

V

A

D

D

C

I

D

T

E

P

G

T

E

A

D

D

F

G

L

M

I

I

V

I

R

K

G

G

R

K

P

S

D

A

G

L

K

H

G

G

L

-

G

-

N

-

A

-

D

-

G

A

R

R

V

V

S

N

T

T

H

F

L

G

D

D

H

H

R

R

I

I

A

G

M

M

S

M

F

T

L

A

V

I

M

A

G

A

-

L

L

L

A

V

S

A

E

D

H

G

P

E

V

V

T

E

I

L

D

D

D

R

A

A

A

E

M

A

I

I

A

N

T

T

S

S

F

Y

P

P

E

S

F

F

M

F

Q

D

L

D

M

L

T

E

G

S

L

L

S21 (= S29) binding 3-phosphoshikimate
R25 (= R33) binding 3-phosphoshikimate
S166 (= S173) binding 3-phosphoshikimate
A167 (= A174) binding 3-phosphoshikimate
Q168 (= Q175) binding 3-phosphoshikimate
D312 (= D326) binding 3-phosphoshikimate
K339 (= K353) binding 3-phosphoshikimate

1rf6A Structural studies of streptococcus pneumoniae epsp synthase in s3p- glp bound state (see paper)
42% identity, 94% coverage: 18:443/452 of query aligns to 10:424/427 of 1rf6A

query
sites
1rf6A

L

L

T

H

G

G

S

I

V

I

R

R

I

V

P

P

G

G

D

D

K
|
K

S
|
S

I

I

S

S

H

H

R
|
R

S

S

F

I

M

I

F

F

G

G

G

S

L

L

A

A

S

E

G

G

E

E

T

T

R

K

I

V

T

Y

G

D

L

I

L

L

E

R

G

G

E

E

D
|
D

V

V

I

L

N

S

T

T

G

M

R

Q

A

V

M

F

Q

R

A

D

M

L

G

G

A

V

R

E

I

I

R

E

K

D

E

K

G

D

E

G

Q

V

W

I

V

T

I

V

D

Q

G

G

T

V

G

G

N

M

G

A

A

G

L

L

L

K

A

A

P

P

D

Q

A

N

P

A

L

L

D

N

F

M

G

G

N
|
N

A

S

G
|
G

T
|
T

G

S

V

I

R

R

L

L

T

I

M

S

G

G

L

V

V

L

G

A

T

G

Y

A

D

D

F

F

R

E

S

V

T

E

F

M

T

F

G

G

D

D

A
x
D

S

S

L

L

S

S

K

K

R
|
R

P

P

M

M

G

D

R

R

V

V

L

T

N

L

P

P

L

L

R

K

E

K

M

M

G

G

V

V

Q

S

V

I

S

S

-

G

A

Q

S

T

E

E

G

R

D

D

R

L

L

P

P

P

V

L

T

R

L

L

R

K

G

G

P

T

G

K

T

N

P

L

S

R

P

P

I

I

R

H

Y

Y

R

E

V

L

P

P

M

I

A

A

S
|
S

A

A

Q
|
Q

V

V

K

K

S

S

A

A

V

L

L

M

L

F

A

A

G

A

L

L

N

Q

T

A

P

K

G

G

I

E

T

S

T

V

V

I

I

I

E

E

P

K

V

E

M

Y

T

T

R
|
R

D

N

H

H

T

T

E

E

K

D

M

M

L

L

Q

Q

G

Q

F

F

G

G

A

G

A

H

L

L

S

S

V

V

E

D

T

G

D

-

S

-

E

-

G

-

V

-

R

K

T

K

I

I

R

T

L

V

E

Q

G

G

R

P

G

Q

K

K

L

L

A

T

G

G

Q

Q

V

K

I

V

D

V

V

V

P

P

G

G

D

D

P

I

S

S

T

A

A

A

F

F

P

W

L

L

V

V

A

A

A

G

L

L

L

I

V

A

P

P

G

N

S

S

D

R

I

L

T

V

I

L

V

Q

N

N

V

V

L

G

M

I

N

N

P

E

T

T

R

R

T

T

G

G

L

I

I

I

L

D

T

V

L

I

Q

R

E

A

M

M

G

G

A

G

D

K

I

L

E

E

V

I

A

T

N

E

A

I

R

D

L

P

A

V

G

A

G

K

E

S

D

-

V

-

A

A

D

T

L

L

R

I

V

V

R

E

H

S

S

S

E

D

L

L

K

K

G

G

V

T

T

E

V

I

P

C

E

G

E

A

R

L

A

I

P

P

S

R

M

L

I
|
I

D
|
D

E

E

Y

L

P

P

I

I

L

I

A

A

V

L

A

L

A

A

C

T

F

Q

A

A

E

Q

G

G

A

V

T

T

I

V

M

I

K

K

G

D

L

A

E

E

L

L

R

K

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

L

I

S

Q

A

V

V

V

A

A

D

D

G

A

L

L

K

N

L

S

N

M

G

G

V

A

D

D

C

I

D

T

E

P

G

T

E

A

D

D

F

G

L

M

I

I

V

I

R

K

G

G

R

K

P

S

D

A

G

L

K

H

G

G

L

-

G

-

N

-

A

-

D

-

G

A

R

R

V

V

S

N

T

T

H

F

L

G

D

D

H
|
H

R
|
R

I

I

A

G

M

M

S

M

F

T

L

A

V

I

M

A

G

A

-

L

L

L

A

V

S

A

E

D

H

G

P

E

V

V

T

E

I

L

D

D

D

R

A

A

A

E

M

A

I

I

A

N

T
|
T

S

S

F

Y

P

P

E

S

F

F

M

F

Q

D

L

D

M

L

T

E

G

S

L

L

active site: K20 (= K28), S21 (= S29), D47 (= D55), N90 (= N98), D115 (≠ A123), R120 (= R128), D312 (= D326), E340 (= E354), H384 (= H404), R385 (= R405), T412 (= T431)
binding glyphosate: K20 (= K28), G92 (= G100), T93 (= T101), R120 (= R128), Q168 (= Q175), D312 (= D326), E340 (= E354), R343 (= R357), H384 (= H404), R385 (= R405)
binding shikimate-3-phosphate: S21 (= S29), R25 (= R33), S166 (= S173), Q168 (= Q175), R193 (= R200), I311 (= I325), D312 (= D326), K339 (= K353)

1rf4A Structural studies of streptococcus pneumoniae epsp synthase, tetrahedral intermediate bound state (see paper)
42% identity, 94% coverage: 18:443/452 of query aligns to 10:424/427 of 1rf4A

query
sites
1rf4A

L

L

T

H

G

G

S

I

V

I

R

R

I

V

P

P

G

G

D

D

K
|
K

S
|
S

I

I

S

S

H

H

R
|
R

S

S

F

I

M

I

F

F

G

G

G

S

L

L

A

A

S

E

G

G

E

E

T

T

R

K

I

V

T

Y

G

D

L

I

L

L

E

R

G

G

E

E

D
|
D

V

V

I

L

N

S

T

T

G

M

R

Q

A

V

M

F

Q

R

A

D

M

L

G

G

A

V

R

E

I

I

R

E

K

D

E

K

G

D

E

G

Q

V

W

I

V

T

I

V

D

Q

G

G

T

V

G

G

N

M

G

A

A

G

L

L

L

K

A

A

P

P

D

Q

A

N

P

A

L

L

D

N

F

M

G

G

N
|
N

A

S

G
|
G

T
|
T

G

S

V

I

R

R

L

L

T

I

M

S

G

G

L

V

V

L

G

A

T

G

Y

A

D

D

F

F

R

E

S

V

T

E

F

M

T

F

G

G

D

D

A
x
D

S

S

L

L

S

S

K

K

R
|
R

P

P

M

M

G

D

R

R

V

V

L

T

N

L

P

P

L

L

R

K

E

K

M

M

G

G

V

V

Q

S

V

I

S

S

-

G

A

Q

S

T

E

E

G

R

D

D

R

L

L

P

P

P

V

L

T

R

L

L

R

K

G

G

P

T

G

K

T

N

P

L

S

R

P

P

I

I

R

H

Y

Y

R

E

V

L

P

P

M

I

A

A

S
|
S

A
|
A

Q
|
Q

V

V

K

K

S

S

A

A

V

L

L

M

L

F

A

A

G

A

L

L

N

Q

T

A

P

K

G

G

I

E

T

S

T

V

V

I

I

I

E

E

P

K

V

E

M

Y

T

T

R
|
R

D

N

H

H

T

T

E

E

K

D

M

M

L

L

Q

Q

G

Q

F

F

G

G

A

G

A

H

L

L

S

S

V

V

E

D

T

G

D

-

S

-

E

-

G

-

V

-

R

K

T

K

I

I

R

T

L

V

E

Q

G

G

R

P

G

Q

K

K

L

L

A

T

G

G

Q

Q

V

K

I

V

D

V

V

V

P

P

G

G

D

D

P

I

S

S

T

A

A

A

F

F

P

W

L

L

V

V

A

A

A

G

L

L

L

I

V

A

P

P

G

N

S

S

D

R

I

L

T

V

I

L

V

Q

N

N

V

V

L

G

M

I

N

N

P

E

T

T

R

R

T

T

G

G

L

I

I

I

L

D

T

V

L

I

Q

R

E

A

M

M

G

G

A

G

D

K

I

L

E

E

V

I

A

T

N

E

A

I

R

D

L

P

A

V

G

A

G

K

E

S

D

-

V

-

A

A

D

T

L

L

R

I

V

V

R

E

H

S

S

S

E

D

L

L

K

K

G

G

V

T

T

E

V

I

P

C

E

G

E

A

R

L

A

I

P

P

S

R

M

L

I

I

D
|
D

E

E

Y

L

P

P

I

I

L

I

A

A

V

L

A

L

A

A

C

T

F

Q

A

A

E

Q

G

G

A

V

T

T

I

V

M

I

K

K

G

D

L

A

E

E

L

L

R

K

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

L

I

S

Q

A

V

V

V

A

A

D

D

G

A

L

L

K

N

L

S

N

M

G

G

V

A

D

D

C

I

D

T

E

P

G

T

E

A

D

D

F

G

L

M

I

I

V

I

R

K

G

G

R

K

P

S

D

A

G

L

K

H

G

G

L

-

G

-

N

-

A

-

D

-

G

A

R

R

V

V

S

N

T

T

H

F

L

G

D

D

H
|
H

R
|
R

I

I

A

G

M

M

S

M

F

T

L

A

V

I

M

A

G

A

-

L

L

L

A

V

S

A

E

D

H

G

P

E

V

V

T

E

I

L

D

D

D

R

A

A

A

E

M

A

I

I

A

N

T
|
T

S

S

F

Y

P

P

E

S

F

F

M

F

Q

D

L

D

M

L

T

E

G

S

L

L

active site: K20 (= K28), S21 (= S29), D47 (= D55), N90 (= N98), D115 (≠ A123), R120 (= R128), D312 (= D326), E340 (= E354), H384 (= H404), R385 (= R405), T412 (= T431)
binding (3r,4s,5r)-5-{[(1r)-1-carboxy-2-fluoro-1-(phosphonooxy)ethyl]oxy}-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid: K20 (= K28), S21 (= S29), R25 (= R33), G92 (= G100), T93 (= T101), R120 (= R128), S166 (= S173), A167 (= A174), Q168 (= Q175), R193 (= R200), D312 (= D326), K339 (= K353), E340 (= E354), R343 (= R357), H384 (= H404), R385 (= R405)

7tm6A Crystal structure of shikimate-3-phosphate and glyphosate bound 3- phosphoshikimate 1-carboxyvinyltransferase from klebsiella pneumoniae
30% identity, 94% coverage: 16:440/452 of query aligns to 9:419/426 of 7tm6A

query
sites
7tm6A

A

A

G

R

L

V

T

E

G

G

S

T

V

V

R

N

I

L

P

P

G

G

D

S

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

S

A

F

L

M

L

F

L

G

A

L

L

A

A

S

R

G

G

E

T

T

T

R

V

I

L

T

T

G

N

L

L

E

D

G

S

E

D

D

D

V

V

I

R

N

H

T

M

G

L

R

N

A

A

M

L

Q

S

A

A

M

L

G

G

A

V

R

Q

I

Y

R

T

K

L

E

S

G

A

E

D

Q

R

W

T

V

R

I

C

D

E

G

V

T

T

G

G

N

N

G

G

A

G

L

P

L

L

A

R

P

S

D

A

A

A

P

A

L

L

D

E

-

L

-

F

F

L

G

G

N

N

A

A

G
|
G

T
|
T

G

A

V

M

R

R

-

P

L

L

T

A

M

A

G

A

L

L

-

C

V

L

G

G

T

S

Y

N

D

D

F

I

R

-

S

-

T

V

F

L

T

T

G

G

D

E

A

P

S

R

L

M

S

K

K

E

R
|
R

P

P

M

I

G

G

R

H

V

L

L

V

N

D

P

A

L

L

R

R

E

Q

M

G

G

G

V

A

Q

Q

V

I

S

D

A

C

S

L

E

E

G

Q

D

E

R

N

L

Y

-

P

P

P

V

L

T

R

L

L

R

R

G

G

P

G

G

F

T

Q

P

G

S

G

P

N

I

V

R

E

Y

V

R

D

V

G

P

S

M

V

A

-

S
|
S

A
x
S

Q
|
Q

V

F

K

L

S

T

A

A

V

L

L

L

L

M

A

T

G

A

L

P

N

L

T

A

P

P

G

Q

I

D

T

T

T

V

V

I

I

V

-

I

-

K

-

G

-

D

-

L

-

V

-
x
S

E

K

P

P

V
x
Y

M

I

T

-

R

-

D

D

H

I

T

T

E

L

K

H

M

L

L

M

Q

K

G

T

F

F

G

G

A

-

L

-

S

-

V

V

E

E

T

V

D

D

S

N

E

Q

G

S

V

Y

R

Q

T

R

I

F

R

V

L

V

E

R

G

G

R

K

G

Q

K

Q

L

Y

A

Q

-

S

-

P

G

G

Q

D

V

Y

I

L

D

-

V

V

P

E

G

G

D

D

P

A

S

S

T

A

A

S

F

Y

P

-

L

F

V

L

A

A

L

G

L

A

V

I

P

K

G

G

S

G

D

T

I

V

T

K

I

V

V

T

N

G

V

I

L

G

M

R

N

N

P

S

T

V

R

Q

T

G

G

D

L

I

I

R

L

F

-

A

-

D

T

V

L

L

Q

E

E

K

M

M

G

G

A

A

D

T

I

V

E

-

V

-

A

-

N

-

A

-

R

-

L

-

A

T

G

W

G

G

E

D

D

D

V

F

A

-

D

-

L

I

R

A

V

C

R

T

H

H

S

G

E

E

L

L

K

K

G

A

V

V

T

D

V

M

P

D

E

M

E

N

R

H

A

I

P

P

S

-

M

-

I

-

D
|
D

E

A

Y

A

P

M

I

T

L

I

A

A

V

T

A

A

C

L

F

F

A

A

E

Q

G

G

A

T

T

T

I

T

M

L

K

R

G

N

L

I

E

Y

E
x
N

L

W

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

L

L

S

F

A

A

V

M

A

A

D

T

G

E

L

L

K

R

L

K

N

V

G

G

V

A

D

E

C

V

D

E

E

E

G

G

E

E

D

D

F

Y

L

-

I

-

V

I

R

R

G

I

R

T

P

P

D

P

G

A

K

K

G

-

L

-

G

-

N

-

A

L

A

K

D

Y

G

A

R

E

V

I

S

G

T

T

H

Y

L

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

L

S

V

L

M

V

G

A

L

L

A

-

S

S

E

D

H

T

P

P

V

V

T

T

I

I

D

L

D

D

A

P

A

K

M

C

I

T

A

A

T

K

S

T

F

F

P

P

E

D

F

Y

M

F

Q

E

L

Q

M

L

binding glyphosate: K21 (= K28), G95 (= G100), R123 (= R128), Q170 (= Q175), D312 (= D326), E340 (= E354), R343 (= R357), H384 (= H404), R385 (= R405)
binding shikimate-3-phosphate: S22 (= S29), R26 (= R33), T96 (= T101), S168 (= S173), S169 (≠ A174), Q170 (= Q175), S196 (vs. gap), Y199 (≠ V197), D312 (= D326), N335 (≠ E349), K339 (= K353)

7tm5B Crystal structure of shikimate-3-phosphate bound 3-phosphoshikimate 1- carboxyvinyltransferase from klebsiella pneumoniae
30% identity, 94% coverage: 16:440/452 of query aligns to 10:420/427 of 7tm5B

query
sites
7tm5B

A

A

G

R

L

V

T

E

G

G

S

T

V

V

R

N

I

L

P

P

G

G

D

S

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

S

A

F

L

M

L

F

L

G

A

L

L

A

A

S

R

G

G

E

T

T

T

R

V

I

L

T

T

G

N

L

L

E

D

G

S

E

D

D

D

V

V

I

R

N

H

T

M

G

L

R

N

A

A

M

L

Q

S

A

A

M

L

G

G

A

V

R

Q

I

Y

R

T

K

L

E

S

G

A

E

D

Q

R

W

T

V

R

I

C

D

E

G

V

T

T

G

G

N

N

G

G

A

G

L

P

L

L

A

R

P

S

D

A

A

A

P

A

L

L

D

E

-

L

-

F

F

L

G

G

N

N

A

A

G

G

T

T

G

A

V

M

R

R

-

P

L

L

T

A

M

A

G

A

L

L

-

C

V

L

G

G

T

S

Y

N

D

D

F

I

R

-

S

-

T

V

F

L

T

T

G

G

D

E

A

P

S

R

L

M

S

K

K

E

R

R

P

P

M

I

G

G

R

H

V

L

L

V

N

D

P

A

L

L

R

R

E

Q

M

G

G

G

V

A

Q

Q

V

I

S

D

A

C

S

L

E

E

G

Q

D

E

R

N

L

Y

-

P

P

P

V

L

T

R

L

L

R

R

G

G

P

G

G

F

T

Q

P

G

S

G

P

N

I

V

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E

Y

V

R

D

V

G

P

S

M

V

A

-

S
|
S

A
x
S

Q
|
Q

V

F

K

L

S

T

A

A

V

L

L

L

L

M

A

T

G

A

L

P

N

L

T

A

P

P

G

Q

I

D

T

T

T

V

V

I

I

V

-

I

-

K

-

G

-

D

-

L

-

V

-
x
S

E

K

P

P

V
x
Y

M

I

T

-

R

-

D

D

H

I

T

T

E

L

K

H

M

L

L

M

Q

K

G

T

F

F

G

G

A

-

L

-

S

-

V

V

E

E

T

V

D

D

S

N

E

Q

G

S

V

Y

R

Q

T

R

I

F

R

V

L

V

E

R

G

G

R

K

G

Q

K

Q

L

Y

A

Q

-

S

-

P

G

G

Q

D

V

Y

I

L

D

-

V

V

P

E

G

G

D

D

P

A

S

S

T

A

A

S

F

Y

P

-

L

F

V

L

A

A

L

G

L

A

V

I

P

K

G

G

S

G

D

T

I

V

T

K

I

V

V

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N

G

V

I

L

G

M

R

N

N

P

S

T

V

R

Q

T

G

G

D

L

I

I

R

L

F

-

A

-

D

T

V

L

L

Q

E

E

K

M

M

G

G

A

A

D

T

I

V

E

-

V

-

A

-

N

-

A

-

R

-

L

-

A

T

G

W

G

G

E

D

D

D

V

F

A

-

D

-

L

I

R

A

V

C

R

T

H

H

S

G

E

E

L

L

K

K

G

A

V

V

T

D

V

M

P

D

E

M

E

N

R

H

A

I

P

P

S

-

M

-

I

-

D
|
D

E

A

Y

A

P

M

I

T

L

I

A

A

V

T

A

A

C

L

F

F

A

A

E

Q

G

G

A

T

T

T

I

T

M

L

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R

G

N

L

I

E

Y

E
x
N

L

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R

R

V

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|
K

E

E

S

T

D

D

R

R

L

L

S

F

A

A

V

M

A

A

D

T

G

E

L

L

K

R

L

K

N

V

G

G

V

A

D

E

C

V

D

E

E

E

G

G

E

E

D

D

F

Y

L

-

I

-

V

I

R

R

G

I

R

T

P

P

D

P

G

A

K

K

G

-

L

-

G

-

N

-

A

L

A

K

D

Y

G

A

R

E

V

I

S

G

T

T

H

Y

L

N

D

D

H

H

R

R

I

M

A

A

M

M

S

C

F

F

L

S

V

L

M

V

G

A

L

L

A

-

S

S

E

D

H

T

P

P

V

V

T

T

I

I

D

L

D

D

A

P

A

K

M

C

I

T

A

A

T

K

S

T

F

F

P

P

E

D

F

Y

M

F

Q

E

L

Q

M

L

binding shikimate-3-phosphate: K22 (= K28), S23 (= S29), R27 (= R33), S169 (= S173), S170 (≠ A174), Q171 (= Q175), S197 (vs. gap), Y200 (≠ V197), D313 (= D326), N336 (≠ E349), K340 (= K353)

3nvsA 1.02 angstrom resolution crystal structure of 3-phosphoshikimate 1- carboxyvinyltransferase from vibrio cholerae in complex with shikimate-3-phosphate (partially photolyzed) and glyphosate
30% identity, 93% coverage: 18:437/452 of query aligns to 12:418/426 of 3nvsA

query
sites
3nvsA

L

I

T

S

G

G

S

E

V

V

R

N

I

L

P

P

G

G

D

S

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

S

A

F

L

M

L

F

L

G

A

L

L

A

A

S

S

G

G

E

T

T

T

R

R

I

L

T

T

G

N

L

L

E

D

G

S

E

D

D
|
D

V

I

I

R

N

H

T

M

G

L

R

N

A

A

M

L

Q

T

A

K

M

L

G

G

A

V

R

N

I

Y

R

R

K

L

E

S

G

A

E

D

Q

K

W

T

V

T

I

C

D

E

G

V

T

E

G

G

N

L

G

G

A

Q

L

A

L

F

A

H

P

T

D

T

A

Q

P

P

L

L

D

E

-

L

-

F

F

L

G

G

N
|
N

A

A

G
|
G

T
|
T

G

A

V

M

R

R

-

P

L

L

T

A

M

A

G

A

L

L

-

C

V

L

G

G

T

Q

Y

G

D

D

F

Y

R

-

S

-

T

V

F

L

T

T

G

G

D

E

A
x
P

S

R

L

M

S

K

K
x
E

R
|
R

P

P

M

I

G

G

R
x
H

V

L

L

V

N

D

P

A

L

L

R

R

E
x
Q

M

A

G

G

V

A

Q

Q

V

I

S

E

A
x
Y

S

L

E
|
E

G
x
Q

D

E

R

N

L

F

-

P

P

P

V

L

T

R

L

I

R

Q

G

G

P

T

G

G

T

L

P

Q

S

A

P

G

I

T

R

V

Y

T

R

I

V

D

P

G

M

S

A

I

S
|
S

A
x
S

Q
|
Q

V

F

K

L

S

T

A

A

V

F

L

L

L

M

A

S

G

A

L

P

N

L

T

A

P

Q

G

G

I

K

T

V

T

T

-

I

-

K

-

I

-

V

-

G

-

E

-

L

V

V

I
x
S

E

K

P

P

V
x
Y

M

I

T

-

R

-

D

D

H

I

T

T

E

L

K

H

M

I

L

M

Q

E

G

Q

F

F

G

G

A

V

A

Q

L

V

S

I

V

N

E

H

T

D

D

Y

S

Q

E

E

G

F

V

V

R

I

T

P

I

-

R

-

L

-

E

A

G

G

R

Q

G

S

K

Y

L

V

A

S

-

P

G

G

Q

Q

V

F

I

L

D

-

V

V

P

E

G

G

D

D

P

A

S

S

T
x
A

A

S

F

Y

P

F

L

L

V

A

A

A

L

-

L
x
A

V

I

P

K

G

G

S

G

D

E

I

V

T

K

I

V

V

T

N

G

V

I

L

G

M

K

N

N

P

S

T

I

R

Q

T

G

G

D

L

I

I

Q

L

F

-

A

-

D

T

A

L

L

Q

E

E

K

M

M

G

G

A

A

D

Q

I

I

E

E

V

-

A

-

N

-

A

-

R

-

L

-

A

-

G

W

G

G

E

D

D

D

V

Y

A

-

D

-

L

V

R

I

V

A

R

R

H

R

S

G

E

E

L

L

K

N

G

A

V

V

T

D

V

L

P

D

E

F

E

N

R

H

A

I

P

P

S

-

M

-

I

-

D
|
D

E

A

Y

A

P

M

I

T

L

I

A

A

V

T

A

T

A

A

C

L

F

F

A

A

E

K

G

G

A

T

T

T

I

A

M

I

K

R

G

N

L

V

E

Y

E
x
N

L

W

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

L

L

S

A

A

A

V

M

A

A

D

T

G

E

L

L

K

R

L

K

N

V

G

G

V

A

D

T

C

V

D

E

E

E

G

G

E

E

D

D

F

F

L

I

I

V

V

I

R

-

G

-

R

T

P

P

D

P

G

T

K

K

G

L

L

I

G

H

N

A

A

A

A

I

D

D

G

-

R

-

V

-

S

-

T

T

H

Y

L

D

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

L

S

V

L

M

V

G

A

L

L

A

-

S

S

E

D

H

T

P

P

V

V

T

T

I

I

D

N

D

D

A

P

A

K

M

C

I

T

A

S

T
x
K

S

T

F

F

P

P

E

D

F

Y

M

F

active site: K22 (= K28), S23 (= S29), D49 (= D55), N94 (= N98), P119 (≠ A123), R124 (= R128), H128 (≠ R132), Q135 (≠ E139), Y142 (≠ A146), E144 (= E148), A247 (≠ T248), A255 (≠ L257), D314 (= D326), E342 (= E354), H386 (= H404), R387 (= R405), K412 (≠ T431)
binding glyphosate: K22 (= K28), G96 (= G100), R124 (= R128), Q172 (= Q175), D314 (= D326), E342 (= E354), R345 (= R357), H386 (= H404), R387 (= R405)
binding magnesium ion: E123 (≠ K127), Q145 (≠ G149)
binding shikimate-3-phosphate: K22 (= K28), S23 (= S29), R27 (= R33), T97 (= T101), S170 (= S173), S171 (≠ A174), Q172 (= Q175), S198 (≠ I194), Y201 (≠ V197), D314 (= D326), N337 (≠ E349), K341 (= K353)
binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: S23 (= S29), R27 (= R33), Q172 (= Q175), Y201 (≠ V197), D314 (= D326), K341 (= K353)

Q9KRB0 3-phosphoshikimate 1-carboxyvinyltransferase; 5-enolpyruvylshikimate-3-phosphate synthase; EPSP synthase; EPSPS; EC 2.5.1.19 from Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
30% identity, 93% coverage: 18:437/452 of query aligns to 12:418/426 of Q9KRB0

query
sites
Q9KRB0

L

I

T

S

G

G

S

E

V

V

R

N

I

L

P

P

G

G

D

S

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

S

A

F

L

M

L

F

L

G

A

L

L

A

A

S

S

G

G

E

T

T

T

R

R

I

L

T

T

G

N

L

L

E

D

G

S

E

D

D

D

V

I

I

R

N

H

T

M

G

L

R

N

A

A

M

L

Q

T

A

K

M

L

G

G

A

V

R

N

I

Y

R

R

K

L

E

S

G

A

E

D

Q

K

W

T

V

T

I

C

D

E

G

V

T

E

G

G

N

L

G

G

A

Q

L

A

L

F

A

H

P

T

D

T

A

Q

P

P

L

L

D

E

-

L

-

F

F

L

G

G

N

N

A

A

G

G

T

T

G

A

V

M

R

R

-

P

L

L

T

A

M

A

G

A

L

L

-

C

V

L

G

G

T

Q

Y

G

D

D

F

Y

R

-

S

-

T

V

F

L

T

T

G

G

D

E

A

P

S

R

L

M

S

K

K

E

R

R

P

P

M

I

G

G

R

H

V

L

L

V

N

D

P

A

L

L

R

R

E

Q

M

A

G

G

V

A

Q

Q

V

I

S

E

A

Y

S

L

E

E

G

Q

D

E

R

N

L

F

-

P

P

P

V

L

T

R

L

I

R

Q

G

G

P

T

G

G

T

L

P

Q

S

A

P

G

I

T

R

V

Y

T

R

I

V

D

P

G

M

S

A

I

S
|
S

A
x
S

Q

Q

V

F

K

L

S

T

A

A

V

F

L

L

L

M

A

S

G

A

L

P

N

L

T

A

P

Q

G

G

I

K

T

V

T

T

-

I

-

K

-

I

-

V

-

G

-

E

-

L

V

V

I
x
S

E

K

P

P

V

Y

M

I

T

-

R

-

D

D

H

I

T

T

E

L

K

H

M

I

L

M

Q

E

G

Q

F

F

G

G

A

V

A

Q

L

V

S

I

V

N

E

H

T

D

D

Y

S

Q

E

E

G

F

V

V

R

I

T

P

I

-

R

-

L

-

E

A

G

G

R

Q

G

S

K

Y

L

V

A

S

-

P

G

G

Q

Q

V

F

I

L

D

-

V

V

P

E

G

G

D

D

P

A

S

S

T

A

A

S

F

Y

P

F

L

L

V

A

A

A

L

-

L

A

V

I

P

K

G

G

S

G

D

E

I

V

T

K

I

V

V

T

N

G

V

I

L

G

M

K

N

N

P

S

T

I

R

Q

T

G

G

D

L

I

I

Q

L

F

-

A

-

D

T

A

L

L

Q

E

E

K

M

M

G

G

A

A

D

Q

I

I

E

E

V

-

A

-

N

-

A

-

R

-

L

-

A

-

G

W

G

G

E

D

D

D

V

Y

A

-

D

-

L

V

R

I

V

A

R

R

H

R

S

G

E

E

L

L

K

N

G

A

V

V

T

D

V

L

P

D

E

F

E

N

R

H

A

I

P

P

S

-

M

-

I

-

D
|
D

E

A

Y

A

P

M

I

T

L

I

A

A

V

T

A

T

A

A

C

L

F

F

A

A

E

K

G

G

A

T

T

T

I

A

M

I

K

R

G

N

L

V

E

Y

E
x
N

L

W

R

R

V

V

K
|
K

E

E

S

T

D

D

R

R

L

L

S

A

A

A

V

M

A

A

D

T

G

E

L

L

K

R

L

K

N

V

G

G

V

A

D

T

C

V

D

E

E

E

G

G

E

E

D

D

F

F

L

I

I

V

V

I

R

-

G

-

R

T

P

P

D

P

G

T

K

K

G

L

L

I

G

H

N

A

A

A

A

I

D

D

G

-

R

-

V

-

S

-

T

T

H

Y

L

D

D

D

H

H

R

R

I

M

A

A

M

M

S

C

F

F

L

S

V

L

M

V

G

A

L

L

A

-

S

S

E

D

H

T

P

P

V

V

T

T

I

I

D

N

D

D

A

P

A

K

M

C

I

T

A

S

T

K

S

T

F

F

P

P

E

D

F

Y

M

F

K22 (= K28) binding 3-phosphoshikimate
S23 (= S29) binding 3-phosphoshikimate
R27 (= R33) binding 3-phosphoshikimate
S170 (= S173) binding 3-phosphoshikimate
S171 (≠ A174) binding 3-phosphoshikimate
S198 (≠ I194) binding 3-phosphoshikimate
D314 (= D326) binding 3-phosphoshikimate
N337 (≠ E349) binding 3-phosphoshikimate
K341 (= K353) binding 3-phosphoshikimate

6hqvA Pentafunctional arom complex from chaetomium thermophilum (see paper)
31% identity, 94% coverage: 17:441/452 of query aligns to 397:825/1555 of 6hqvA

query
sites
6hqvA

G

G

L

L

T

S

G

V

S

T

V

V

R

T

I

P

P

P

G

G

D

S

K

K

S

S

I

I

S

S

H

N

R
|
R

S

A

F

L

M

V

F

L

G

A

L

L

A

G

S

E

G

G

E

T

T

T

R

R

I

I

T

H

G

G

L

L

E

H

G

S

E

D

D

D

V

V

I

Q

N

Y

T

M

G

L

R

A

A

A

M

I

Q

E

A

Q

M

L

-

H

G

G

A

A

R

D

I

F

R

S

K

W

E

E

-

D

-

A

G

G

E

E

Q

I

W

L

V

V

I

V

D

T

G

G

T

K

G

G

N

-

G

G

A

K

L

L

L

Q

A

A

P

S

D

K

A

E

P

P

L

L

D

Y

F

L

G

G

N

N

A

A

G

G

T

T

G

A

V

S

R

R

L

F

T

L

M

T

G

S

L

V

V

V

G

A

-

L

-

C

-

A

-

P

T

S

Y

A

D

V

F

S

R

S

S

T

T

V

F

L

T

T

G

G

D

N

A

A

S

R

L

M

S

K

K

V

R

R

P

P

M

I

G

G

R

A

V

L

L

V

N

D

P

A

L

L

R

R

E

A

M

N

G

G

V

V

Q

G

V

V

S

K

A

Y

S

L

E

E

G

K

D

E

R

K

-

S

L

L

P

P

V

V

T

E

L

V

R

D

G

A

P

A

G

G

-

G

T

F

P

A

S

G

P

G

I

V

R

I

Y

E

R

L

V

A

P

A

M

T

A

V

S

S

A
x
S

Q
|
Q

V

Y

K

V

S

S

A

S

V

I

L

L

L

M

A

A

G

A

-

P

-

Y

-

A

-

H

-

Q

-

P

-

V

-

T

L

L

N

R

T

L

P

V

G

G

I

G

T

K

T

P

V

I

I

S

E

Q

P

P

V

Y

M

I

T

-

R

-

D

D

H

M

T

T

E

I

K

A

M

M

L

M

Q

A

G

S

F

F

G

G

A

-

L

I

S

K

V

V

E

E

T

R

D

S

S

A

E

E

G

D

V

P

R

N

T

T

I

Y

R

L

L

I

-

P

E

K

G

G

R

V

G

Y

K

K

L

N

A

P

G

P

Q

E

V

Y

I

V

D

-

V

V

P

E

G

S

D

D

P

A

S

S

T

A

A

T

F

Y

P

P

L

L

V

A

A

V

A

A

L

A

L

I

V

T

P

-

G

G

S

T

D

T

I

C

T

T

I

I

V

P

N

N

V

I

-

G

-

S

-

E

-

S

L

L

M

Q

N

G

P

D

T

A

R

R

T

F

G

A

L

-

I

V

L

E

T

V

L

L

Q

R

E

P

M

M

G

G

A

C

D

A

I

V

E

E

-

Q

V

T

A

A

N

T

A

S

R

T

L

T

A

V

G

T

G

G

E

P

D

P

V

I

A

G

D

T

L

L

R

K

V

-

R

-

H

-

S

-

E

-

L

-

K

-

G

-

V

-

T

A

V

I

P

P

E

H

E

V

R

D

A

M

P

E

S

P

M

M

I

T

D

D

E

A

Y

F

P

L

I

T

L

A

A

A

V

V

A

L

A

A

C

A

F

V

A

A

E

D

G

G

A

T

T

T

I

Q

M

I

K

T

G

G

L

I

E

A

E

N

L

Q

R

R

V

V

K

K

E

E

S

C

D

N

R

R

L

I

S

A

A

A

V

M

A

K

D

D

G

Q

L

L

K

A

L

K

N

F

G

G

V

V

D

Q

C

C

D

N

E

E

G

L

E

E

D

D

F

G

L

I

I

E

V

V

R

I

G

G

R

K

P

P

D

-

G

Y

K

Q

G

E

L

L

G

R

N

N

A

P

A

V

D

E

G

G

R

-

V

I

S

Y

T

C

H

Y

L

D

D

D

H

H

R

R

I

V

A

A

M

M

S

S

F

H

L

S

V

V

M

L

G

S

L

T

A

I

S

S

E

P

H

H

P

P

V

V

T

L

I

I

D

L

D

E

A

R

A

E

M

C

I

T

A

A

T

K

S

T

F

W

P

P

E

G

F

W

M

W

Q

D

L

I

M

L

T

S

binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: R413 (= R33), S562 (≠ A174), Q563 (= Q175)

Sites not aligning to the query:

active site: 123, 145, 187, 243, 253, 257, 261, 264, 268, 280
binding (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid: 1060, 1062, 1181, 1224, 1232, 1242, 1243
binding glutamic acid: 139, 145, 187, 243, 257, 264, 280
binding nicotinamide-adenine-dinucleotide: 42, 44, 45, 76, 79, 107, 108, 109, 112, 132, 133, 135, 139, 140, 145, 154, 175, 176, 177, 180, 280
binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: 874, 923, 924, 979, 1277, 1279, 1323, 1327, 1348, 1368, 1526
binding zinc ion: 187, 264, 280

2pq9A E. Coli epsps liganded with (r)-difluoromethyl tetrahedral reaction intermediate analog (see paper)
29% identity, 95% coverage: 11:438/452 of query aligns to 5:418/427 of 2pq9A

query
sites
2pq9A

T

T

A

L

R

Q

K

P

S

I

A

A

G

R

L

V

T

D

G

G

S

T

V

I

R

N

I

L

P

P

G

G

D

S

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

S

A

F

L

M

L

F

L

G

A

L

L

A

A

S

H

G

G

E

K

T

T

R

V

I

L

T

T

G

N

L

L

E

D

G

S

E

D

D
|
D

V

V

I

R

N

H

T

M

G

L

R

N

A

A

M

L

Q

T

A

A

M

L

G

G

A

V

R

S

I

Y

R

T

K

L

E

S

G

A

E

D

Q

R

W

T

V

R

I

C

D

E

G

I

T

I

G

G

N

N

G

G

A

G

L

P

L

L

A

H

P

A

D

E

A

G

P

A

L

L

D

E

-

L

-

F

F

L

G

G

N
|
N

A

A

G
|
G

T
|
T

G

A

V

M

R

R

-

P

L

L

T

A

M

A

G

A

L

L

-

C

V

L

G

G

T

S

Y

N

D

D

F

I

R

-

S

-

T

V

F

L

T

T

G

G

D

E

A
x
P

S

R

L

M

S

K

K

E

R
|
R

P

P

M

I

G

G

R

H

V

L

L

V

N

D

P

A

L

L

R

R

E

L

M

G

G

G

V

A

Q

K

V

I

S

T

A

Y

S

L

E

E

G

Q

D

E

R

N

L

Y

-

P

P

P

V

L

T

R

L

L

R

Q

G

G

P

G

G

F

T

T

P

G

S

G

P

N

I

V

R

D

Y

V

R

D

V

G

P

S

M

V

A

-

S
|
S

A
x
S

Q
|
Q

V

F

K

L

S

T

A

A

V

L

L

L

L

M

A

T

G

A

L

P

N

L

T

A

P

P

G

E

I

D

T

T

T

V

-

I

-

R

-

I

-

K

-

G

-

D

-

L

V

V

I
x
S

E

K

P

P

V
x
Y

M

I

T

-

R

-

D

D

H

I

T

T

E

L

K

N

M

L

L

M

Q

K

G

T

F

F

G

G

A

-

L

-

S

-

V

V

E

E

T

I

D

E

S

N

E

Q

G

H

V

Y

R

Q

T

Q

I

F

R

V

L

V

E

K

G

G

R

-

G

-

K

-

L

-

A

-

G

G

Q

Q

V

S

I

Y

D

Q

V

S

P

P

-

G

-

T

-

Y

-

L

-

V

-

E

G

G

D

D

P

A

S

S

T

A

A

S

F

Y

P

F

L

L

V

A

A

A

L

-

L

A

V

I

P

K

G

G

S

G

D

T

I

V

T

K

I

V

V

T

N

G

V

I

L

G

M

R

N

N

P

S

T

M

R

Q

T

G

G

D

L

I

I

R

L

F

-

A

-

D

T

V

L

L

Q

E

E

K

M

M

G

G

A

A

D

T

I

I

E

-

V

-

A

-

N

-

A

-

R

-

L

-

A

C

G

W

G

G

E

D

D

D

V

Y

A

-

D

-

L

I

R

S

V

C

R

T

H

R

S

G

E

E

L

L

K

N

G

A

V

I

T

D

V

M

P

D

E

M

E

N

R

H

A

I

P

P

S

-

M

-

I

-

D
|
D

E

A

Y

A

P

M

I

T

L

I

A

A

V

T

A

A

C

L

F

F

A

A

E

K

G

G

A

T

T

T

I

T

M

L

K

R

G

N

L

I

E

Y

E
x
N

L

W

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

L

L

S

F

A

A

V

M

A

A

D

T

G

E

L

L

K

R

L

K

N

V

G

G

V

A

D

E

C

V

D

E

E

E

G

G

E

H

D

D

F

Y

L

-

I

-

V

I

R

R

G

I

R

T

P

P

D

P

G

E

K

K

G

-

L

-

G

L

N

N

A

F

A

A

D

E

G

-

R

-

V

I

S

A

T

T

H

Y

L

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

L

S

V

L

M

V

G

A

L

L

A

-

S

S

E

D

H

T

P

P

V

V

T

T

I

I

D

L

D

D

A

P

A

K

M

C

I

T

A

A

T
x
K

S

T

F

F

P

P

E

D

F

Y

M

F

Q

E

active site: K22 (= K28), S23 (= S29), D49 (= D55), N94 (= N98), P119 (≠ A123), R124 (= R128), D313 (= D326), E341 (= E354), H385 (= H404), R386 (= R405), K411 (≠ T431)
binding (3r,4s,5r)-5-[(1r)-1-carboxy-2,2-difluoro-1-(phosphonooxy)ethoxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid: K22 (= K28), S23 (= S29), R27 (= R33), G96 (= G100), T97 (= T101), R124 (= R128), S169 (= S173), S170 (≠ A174), Q171 (= Q175), S197 (≠ I194), Y200 (≠ V197), D313 (= D326), N336 (≠ E349), K340 (= K353), R344 (= R357), H385 (= H404), R386 (= R405), K411 (≠ T431)

2aa9A Epsp synthase liganded with shikimate (see paper)
29% identity, 95% coverage: 11:438/452 of query aligns to 5:418/427 of 2aa9A

query
sites
2aa9A

T

T

A

L

R

Q

K

P

S

I

A

A

G

R

L

V

T

D

G

G

S

T

V

I

R

N

I

L

P

P

G

G

D

S

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

S

A

F

L

M

L

F

L

G

A

L

L

A

A

S

H

G

G

E

K

T

T

R

V

I

L

T

T

G

N

L

L

E

D

G

S

E

D

D
|
D

V

V

I

R

N

H

T

M

G

L

R

N

A

A

M

L

Q

T

A

A

M

L

G

G

A

V

R

S

I

Y

R

T

K

L

E

S

G

A

E

D

Q

R

W

T

V

R

I

C

D

E

G

I

T

I

G

G

N

N

G

G

A

G

L

P

L

L

A

H

P

A

D

E

A

G

P

A

L

L

D

E

-

L

-

F

F

L

G

G

N
|
N

A

A

G

G

T
|
T

G

A

V

M

R

R

-

P

L

L

T

A

M

A

G

A

L

L

-

C

V

L

G

G

T

S

Y

N

D

D

F

I

R

-

S

-

T

V

F

L

T

T

G

G

D

E

A
x
P

S

R

L

M

S

K

K

E

R
|
R

P

P

M

I

G

G

R

H

V

L

L

V

N

D

P

A

L

L

R

R

E

L

M

G

G

G

V

A

Q

K

V

I

S

T

A

Y

S

L

E

E

G

Q

D

E

R

N

L

Y

-

P

P

P

V

L

T

R

L

L

R

Q

G

G

P

G

G

F

T

T

P

G

S

G

P

N

I

V

R

D

Y

V

R

D

V

G

P

S

M

V

A

-

S

S

A

S

Q
|
Q

V

F

K

L

S

T

A

A

V

L

L

L

L

M

A

T

G

A

L

P

N

L

T

A

P

P

G

E

I

D

T

T

T

V

-

I

-

R

-

I

-

K

-

G

-

D

-

L

V

V

I

S

E

K

P

P

V
x
Y

M

I

T

-

R

-

D

D

H

I

T

T

E

L

K

N

M

L

L

M

Q

K

G

T

F

F

G

G

A

-

L

-

S

-

V

V

E

E

T

I

D

E

S

N

E

Q

G

H

V

Y

R

Q

T

Q

I

F

R

V

L

V

E

K

G

G

R

-

G

-

K

-

L

-

A

-

G

G

Q

Q

V

S

I

Y

D

Q

V

S

P

P

-

G

-

T

-

Y

-

L

-

V

-

E

G

G

D

D

P

A

S

S

T

A

A

S

F

Y

P

F

L

L

V

A

A

A

L

-

L

A

V

I

P

K

G

G

S

G

D

T

I

V

T

K

I

V

V

T

N

G

V

I

L

G

M

R

N

N

P

S

T

M

R

Q

T

G

G

D

L

I

I

R

L

F

-

A

-

D

T

V

L

L

Q

E

E

K

M

M

G

G

A

A

D

T

I

I

E

-

V

-

A

-

N

-

A

-

R

-

L

-

A

C

G

W

G

G

E

D

D

D

V

Y

A

-

D

-

L

I

R

S

V

C

R

T

H

R

S

G

E

E

L

L

K

N

G

A

V

I

T

D

V

M

P

D

E

M

E

N

R

H

A

I

P

P

S

-

M

-

I

-

D
|
D

E

A

Y

A

P

M

I

T

L

I

A

A

V

T

A

A

C

L

F

F

A

A

E

K

G

G

A

T

T

T

I

T

M

L

K

R

G

N

L

I

E

Y

E

N

L

W

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R

R

L

L

S

F

A

A

V

M

A

A

D

T

G

E

L

L

K

R

L

K

N

V

G

G

V

A

D

E

C

V

D

E

E

E

G

G

E

H

D

D

F

Y

L

-

I

-

V

I

R

R

G

I

R

T

P

P

D

P

G

E

K

K

G

-

L

-

G

L

N

N

A

F

A

A

D

E

G

-

R

-

V

I

S

A

T

T

H

Y

L

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

L

S

V

L

M

V

G

A

L

L

A

-

S

S

E

D

H

T

P

P

V

V

T

T

I

I

D

L

D

D

A

P

A

K

M

C

I

T

A

A

T
x
K

S

T

F

F

P

P

E

D

F

Y

M

F

Q

E

active site: K22 (= K28), S23 (= S29), D49 (= D55), N94 (= N98), P119 (≠ A123), R124 (= R128), D313 (= D326), E341 (= E354), H385 (= H404), R386 (= R405), K411 (≠ T431)
binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: K22 (= K28), S23 (= S29), R27 (= R33), T97 (= T101), Q171 (= Q175), Y200 (≠ V197), D313 (= D326), K340 (= K353)

1x8tA Epsps liganded with the (r)-phosphonate analog of the tetrahedral reaction intermediate (see paper)
29% identity, 95% coverage: 11:438/452 of query aligns to 5:418/427 of 1x8tA

query
sites
1x8tA

T

T

A

L

R

Q

K

P

S

I

A

A

G

R

L

V

T

D

G

G

S

T

V

I

R

N

I

L

P

P

G

G

D

S

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

S

A

F

L

M

L

F

L

G

A

L

L

A

A

S

H

G

G

E

K

T

T

R

V

I

L

T

T

G

N

L

L

E

D

G

S

E

D

D
|
D

V

V

I

R

N

H

T

M

G

L

R

N

A

A

M

L

Q

T

A

A

M

L

G

G

A

V

R

S

I

Y

R

T

K

L

E

S

G

A

E

D

Q

R

W

T

V

R

I

C

D

E

G

I

T

I

G

G

N

N

G

G

A

G

L

P

L

L

A

H

P

A

D

E

A

G

P

A

L

L

D

E

-

L

-

F

F

L

G

G

N
|
N

A

A

G

G

T
|
T

G

A

V

M

R

R

-

P

L

L

T

A

M

A

G

A

L

L

-

C

V

L

G

G

T

S

Y

N

D

D

F

I

R

-

S

-

T

V

F

L

T

T

G

G

D

E

A
x
P

S

R

L

M

S

K

K

E

R
|
R

P

P

M

I

G

G

R

H

V

L

L

V

N

D

P

A

L

L

R

R

E

L

M

G

G

G

V

A

Q

K

V

I

S

T

A

Y

S

L

E

E

G

Q

D

E

R

N

L

Y

-

P

P

P

V

L

T

R

L

L

R

Q

G

G

P

G

G

F

T

T

P

G

S

G

P

N

I

V

R

D

Y

V

R

D

V

G

P

S

M

V

A

-

S
|
S

A
x
S

Q
|
Q

V

F

K

L

S

T

A

A

V

L

L

L

L

M

A

T

G

A

L

P

N

L

T

A

P

P

G

E

I

D

T

T

T

V

-

I

-

R

-

I

-

K

-

G

-

D

-

L

V

V

I
x
S

E

K

P

P

V
x
Y

M

I

T

-

R

-

D

D

H

I

T

T

E

L

K

N

M

L

L

M

Q

K

G

T

F

F

G

G

A

-

L

-

S

-

V

V

E

E

T

I

D

E

S

N

E

Q

G

H

V

Y

R

Q

T

Q

I

F

R

V

L

V

E

K

G

G

R

-

G

-

K

-

L

-

A

-

G

G

Q

Q

V

S

I

Y

D

Q

V

S

P

P

-

G

-

T

-

Y

-

L

-

V

-

E

G

G

D

D

P

A

S

S

T

A

A

S

F

Y

P

F

L

L

V

A

A

A

L

-

L

A

V

I

P

K

G

G

S

G

D

T

I

V

T

K

I

V

V

T

N

G

V

I

L

G

M

R

N

N

P

S

T

M

R

Q

T

G

G

D

L

I

I

R

L

F

-

A

-

D

T

V

L

L

Q

E

E

K

M

M

G

G

A

A

D

T

I

I

E

-

V

-

A

-

N

-

A

-

R

-

L

-

A

C

G

W

G

G

E

D

D

D

V

Y

A

-

D

-

L

I

R

S

V

C

R

T

H

R

S

G

E

E

L

L

K

N

G

A

V

I

T

D

V

M

P

D

E

M

E

N

R

H

A

I

P

P

S

-

M

-

I

-

D
|
D

E

A

Y

A

P

M

I

T

L

I

A

A

V

T

A

A

C

L

F

F

A

A

E

K

G

G

A

T

T

T

I

T

M

L

K

R

G

N

L

I

E

Y

E
x
N

L

W

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

L

L

S

F

A

A

V

M

A

A

D

T

G

E

L

L

K

R

L

K

N

V

G

G

V

A

D

E

C

V

D

E

E

E

G

G

E

H

D

D

F

Y

L

-

I

-

V

I

R

R

G

I

R

T

P

P

D

P

G

E

K

K

G

-

L

-

G

L

N

N

A

F

A

A

D

E

G

-

R

-

V

I

S

A

T

T

H

Y

L

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

L

S

V

L

M

V

G

A

L

L

A

-

S

S

E

D

H

T

P

P

V

V

T

T

I

I

D

L

D

D

A

P

A

K

M

C

I

T

A

A

T
x
K

S

T

F

F

P

P

E

D

F

Y

M

F

Q

E

active site: K22 (= K28), S23 (= S29), D49 (= D55), N94 (= N98), P119 (≠ A123), R124 (= R128), D313 (= D326), E341 (= E354), H385 (= H404), R386 (= R405), K411 (≠ T431)
binding [3r-[3a,4a,5b(r*)]]-5-(1-carboxy-1-phosphonoethoxy)-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid: K22 (= K28), S23 (= S29), R27 (= R33), T97 (= T101), S169 (= S173), S170 (≠ A174), Q171 (= Q175), S197 (≠ I194), Y200 (≠ V197), D313 (= D326), N336 (≠ E349), K340 (= K353), R344 (= R357), H385 (= H404), R386 (= R405)

1x8rA Epsps liganded with the (s)-phosphonate analog of the tetrahedral reaction intermediate (see paper)
29% identity, 95% coverage: 11:438/452 of query aligns to 5:418/427 of 1x8rA

query
sites
1x8rA

T

T

A

L

R

Q

K

P

S

I

A

A

G

R

L

V

T

D

G

G

S

T

V

I

R

N

I

L

P

P

G

G

D

S

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

S

A

F

L

M

L

F

L

G

A

L

L

A

A

S

H

G

G

E

K

T

T

R

V

I

L

T

T

G

N

L

L

E

D

G

S

E

D

D
|
D

V

V

I

R

N

H

T

M

G

L

R

N

A

A

M

L

Q

T

A

A

M

L

G

G

A

V

R

S

I

Y

R

T

K

L

E

S

G

A

E

D

Q

R

W

T

V

R

I

C

D

E

G

I

T

I

G

G

N

N

G

G

A

G

L

P

L

L

A

H

P

A

D

E

A

G

P

A

L

L

D

E

-

L

-

F

F

L

G

G

N
|
N

A

A

G
|
G

T
|
T

G

A

V

M

R

R

-

P

L

L

T

A

M

A

G

A

L

L

-

C

V

L

G

G

T

S

Y

N

D

D

F

I

R

-

S

-

T

V

F

L

T

T

G

G

D

E

A
x
P

S

R

L

M

S

K

K

E

R
|
R

P

P

M

I

G

G

R

H

V

L

L

V

N

D

P

A

L

L

R

R

E

L

M

G

G

G

V

A

Q

K

V

I

S

T

A

Y

S

L

E

E

G

Q

D

E

R

N

L

Y

-

P

P

P

V

L

T

R

L

L

R

Q

G

G

P

G

G

F

T

T

P

G

S

G

P

N

I

V

R

D

Y

V

R

D

V

G

P

S

M

V

A

-

S
|
S

A
x
S

Q
|
Q

V

F

K

L

S

T

A

A

V

L

L

L

L

M

A

T

G

A

L

P

N

L

T

A

P

P

G

E

I

D

T

T

T

V

-

I

-

R

-

I

-

K

-

G

-

D

-

L

V

V

I
x
S

E

K

P

P

V
x
Y

M

I

T

-

R

-

D

D

H

I

T

T

E

L

K

N

M

L

L

M

Q

K

G

T

F

F

G

G

A

-

L

-

S

-

V

V

E

E

T

I

D

E

S

N

E

Q

G

H

V

Y

R

Q

T

Q

I

F

R

V

L

V

E

K

G

G

R

-

G

-

K

-

L

-

A

-

G

G

Q

Q

V

S

I

Y

D

Q

V

S

P

P

-

G

-

T

-

Y

-

L

-

V

-

E

G

G

D

D

P

A

S

S

T

A

A

S

F

Y

P

F

L

L

V

A

A

A

L

-

L

A

V

I

P

K

G

G

S

G

D

T

I

V

T

K

I

V

V

T

N

G

V

I

L

G

M

R

N

N

P

S

T

M

R

Q

T

G

G

D

L

I

I

R

L

F

-

A

-

D

T

V

L

L

Q

E

E

K

M

M

G

G

A

A

D

T

I

I

E

-

V

-

A

-

N

-

A

-

R

-

L

-

A

C

G

W

G

G

E

D

D

D

V

Y

A

-

D

-

L

I

R

S

V

C

R

T

H

R

S

G

E

E

L

L

K

N

G

A

V

I

T

D

V

M

P

D

E

M

E

N

R

H

A

I

P

P

S

-

M

-

I

-

D
|
D

E

A

Y

A

P

M

I

T

L

I

A

A

V

T

A

A

C

L

F

F

A

A

E

K

G

G

A

T

T

T

I

T

M

L

K

R

G

N

L

I

E

Y

E
x
N

L

W

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R

R

L

L

S

F

A

A

V

M

A

A

D

T

G

E

L

L

K

R

L

K

N

V

G

G

V

A

D

E

C

V

D

E

E

E

G

G

E

H

D

D

F

Y

L

-

I

-

V

I

R

R

G

I

R

T

P

P

D

P

G

E

K

K

G

-

L

-

G

L

N

N

A

F

A

A

D

E

G

-

R

-

V

I

S

A

T

T

H

Y

L

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

L

S

V

L

M

V

G

A

L

L

A

-

S

S

E

D

H

T

P

P

V

V

T

T

I

I

D

L

D

D

A

P

A

K

M

C

I

T

A

A

T
x
K

S

T

F

F

P

P

E

D

F

Y

M

F

Q

E

active site: K22 (= K28), S23 (= S29), D49 (= D55), N94 (= N98), P119 (≠ A123), R124 (= R128), D313 (= D326), E341 (= E354), H385 (= H404), R386 (= R405), K411 (≠ T431)
binding [3r-[3a,4a,5b(s*)]]-5-(1-carboxy-1-phosphonoethoxy)-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid: K22 (= K28), S23 (= S29), R27 (= R33), G96 (= G100), T97 (= T101), R124 (= R128), S169 (= S173), S170 (≠ A174), Q171 (= Q175), S197 (≠ I194), Y200 (≠ V197), D313 (= D326), N336 (≠ E349), K340 (= K353), E341 (= E354), H385 (= H404), K411 (≠ T431)

Query Sequence

>WP_012759631.1 NCBI__GCF_000023185.1:WP_012759631.1
MLNGSAPKPATARKSAGLTGSVRIPGDKSISHRSFMFGGLASGETRITGLLEGEDVINTG
RAMQAMGARIRKEGEQWVIDGTGNGALLAPDAPLDFGNAGTGVRLTMGLVGTYDFRSTFT
GDASLSKRPMGRVLNPLREMGVQVSASEGDRLPVTLRGPGTPSPIRYRVPMASAQVKSAV
LLAGLNTPGITTVIEPVMTRDHTEKMLQGFGAALSVETDSEGVRTIRLEGRGKLAGQVID
VPGDPSSTAFPLVAALLVPGSDITIVNVLMNPTRTGLILTLQEMGADIEVANARLAGGED
VADLRVRHSELKGVTVPEERAPSMIDEYPILAVAACFAEGATIMKGLEELRVKESDRLSA
VADGLKLNGVDCDEGEDFLIVRGRPDGKGLGNAADGRVSTHLDHRIAMSFLVMGLASEHP
VTIDDAAMIATSFPEFMQLMTGLGAKIAEVPE

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