SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_011942628.1 NCBI__GCF_000015165.1:WP_011942628.1 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)
56% identity, 99% coverage: 1:442/445 of query aligns to 1:445/455 of Q9R4E4

query
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Q9R4E4

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S29 (= S29) binding 3-phosphoshikimate
R33 (= R33) binding 3-phosphoshikimate
A100 (≠ G101) mutation to G: Confers sensitivity to glyphosate allowing glyphosate to bind in its extended, inhibitory conformation.
S173 (= S175) binding 3-phosphoshikimate
A174 (= A176) binding 3-phosphoshikimate
Q175 (= Q177) binding 3-phosphoshikimate
D326 (= D328) binding 3-phosphoshikimate
K353 (= K355) binding 3-phosphoshikimate

2pqcA Cp4 epsps liganded with (r)-phosphonate tetrahedral reaction intermediate analog (see paper)
56% identity, 98% coverage: 9:442/445 of query aligns to 4:440/445 of 2pqcA

query
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2pqcA

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active site: K23 (= K28), S24 (= S29), D50 (= D55), N93 (= N99), R123 (= R129), D321 (= D328), E349 (= E356), H399 (= H401), R400 (= R402), T426 (= T428)
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 (= T102), R123 (= R129), S168 (= S175), Q170 (= Q177), D321 (= D328), K348 (= K355), E349 (= E356), R352 (= R359), R400 (= R402)

2pqbA Cp4 epsps liganded with (r)-difluoromethyl tetrahedral intermediate analog (see paper)
56% identity, 98% coverage: 9:442/445 of query aligns to 4:440/445 of 2pqbA

query
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2pqbA

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S

G

D

E

D

T

D

S

L

L

I

V

V

V

E

R

G

G

R

R

G

P

H

D

V

G

P

K

G

G

-

L

-

G

-

N

-

A

-

S

G

G

G

A

L

A

V

V

A

A

T

T

H

H

M

L

D

D

H
|
H

R
|
R

I

I

A

A

M

M

S

S

A

F

L

L

V

V

M

M

G

G

L

L

A

V

S

S

D

E

K

N

P

P

V

V

K

T

V

V

D

D

T

A

A

T

F

M

I

I

A

A

T
|
T

S

S

F

F

P

P

D

E

F

F

V

M

P

D

L

L

M

M

C

A

K

G

A

L

G

G

A

A

active site: K23 (= K28), S24 (= S29), D50 (= D55), N93 (= N99), R123 (= R129), D321 (= D328), E349 (= E356), H399 (= H401), R400 (= R402), T426 (= T428)
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 (≠ G101), T96 (= T102), R123 (= R129), S168 (= S175), Q170 (= Q177), D321 (= D328), K348 (= K355), E349 (= E356), R352 (= R359), R400 (= R402)

2ggaA Cp4 epsp synthase liganded with s3p and glyphosate (see paper)
56% identity, 98% coverage: 9:442/445 of query aligns to 4:440/445 of 2ggaA

query
sites
2ggaA

P

P

L

A

E

T

S

A

R

R

A

K

S

S

G

S

P

G

L

L

S

S

G

G

T

T

L

V

R

R

V

I

P

P

G

G

D

D

K
|
K

S
|
S

I

I

S

S

H

H

R
|
R

A

S

L

F

I

M

L

F

G

G

A

G

L

L

S

A

V

S

G

G

E

E

T

T

R

R

I

I

S

T

G

G

L

L

E

E

G

G

E

E

D
|
D

V

V

L

I

N

N

T

T

A

G

Q

K

A

A

M

M

R

Q

A

A

L

M

G

G

A

A

K

R

V

I

E

R

R

K

H

E

G

G

D

D

F

-

A

T

W

W

T

I

V

I

H

D

G

G

V

V

G

G

V

N

G

G

F

L

A

L

Q

A

P

P

A

E

A

A

T

P

L

L

D

D

F

F

G

G

N
|
N

S
x
A

G
x
A

T
|
T

G

G

C

C

R

R

L

L

V

T

M

M

G

G

A

L

V

V

A

G

G

V

C

Y

P

D

I

F

T

D

A

S

V

T

F

F

D

I

G

G

D

D

A

A

S

S

L

L

R

T

S

K

R
|
R

P

P

M

M

R

G

R

R

I

V

L

L

D

N

P

P

L

L

E

R

L

E

I

M

G

G

A

V

K

Q

V

V

T

-

A

K

S

S

A

E

E

D

G

G

G

D

K

R

L

L

P

P

L

V

T

T

L

L

Q

R

G

G

A

P

S

K

N

T

P

P

V

T

P

P

V

I

V

T

Y

Y

R

R

T

V

P

P

V

M

A

A

S
|
S

A
|
A

Q
|
Q

I

V

K

K

S

S

A

A

V

V

L

L

A

A

G

G

L

L

A

N

A

T

P

P

G

G

V

I

T

T

V

V

I

I

E

E

Q

P

E

I

A

M

S

T

R
|
R

D

D

H

H

T

T

E

E

L

K

M

M

L

L

K

Q

H

G

F

F

G

G

A

A

E

N

I

L

V

T

T

V

T

E

L

T

E

D

G

A

T

D

H

G

G

V

R

R

R

T

I

I

A

R

L

L

T

E

G

G

Q

R

P

G

E

K

L

L

H

T

G

G

A

Q

P

V

V

I

I

D

V

V

P

P

A

G

D

D

P

P

S

S

A

T

A

A

F

F

P

P

L

L

V

V

A

A

L

L

I

L

V

V

D

P

G

G

S

S

D

D

L

V

V

T

L

I

S

L

D

N

V

V

M

L

T

M

N

N

P

P

L

T

R

R

T

T

G

G

L

L

F

I

A

L

T

T

L

L

R

Q

E

E

M

M

G

G

A

A

S

D

I

I

E

E

E

V

D

I

D

N

V

P

R

R

G

L

D

A

A

G

G

G

E

E

P

D

M

V

V

A

R

D

L

L

R

R

V

V

R

R

A

S

S

S

K

T

L

L

R

K

G

G

V

V

E

T

V

V

P

P

P

E

E

D

R

R

A

A

P

P

S

S

M

M

I

I

D
|
D

E

E

Y

Y

L

P

V

I

L

L

A

A

V

V

A

A

Y

F

A

A

E

E

G

G

T

A

T

T

I

V

M

M

R

N

G

G

L

L

H

E

E

E

L

L

R

R

V

V

K
|
K

E
|
E

S

S

D

D

R
|
R

L

L

E

S

A

A

T

V

A

A

A

N

M

G

L

L

R

K

V

L

N

N

G

G

V

V

K

D

V

C

E

D

I

E

S

G

D

E

D

T

D

S

L

L

I

V

V

V

E

R

G

G

R

R

G

P

H

D

V

G

P

K

G

G

-

L

-

G

-

N

-

A

-

S

G

G

G

A

L

A

V

V

A

A

T

T

H

H

M

L

D

D

H
|
H

R
|
R

I

I

A

A

M

M

S

S

A

F

L

L

V

V

M

M

G

G

L

L

A

V

S

S

D

E

K

N

P

P

V

V

K

T

V

V

D

D

T

A

A

T

F

M

I

I

A

A

T
|
T

S

S

F

F

P

P

D

E

F

F

V

M

P

D

L

L

M

M

C

A

K

G

A

L

G

G

A

A

active site: K23 (= K28), S24 (= S29), D50 (= D55), N93 (= N99), R123 (= R129), D321 (= D328), E349 (= E356), H399 (= H401), R400 (= R402), T426 (= T428)
binding glyphosate: K23 (= K28), A94 (≠ S100), A95 (≠ G101), T96 (= T102), R123 (= R129), D321 (= D328), E349 (= E356), R352 (= R359), R400 (= R402)
binding shikimate-3-phosphate: S24 (= S29), R28 (= R33), S168 (= S175), A169 (= A176), Q170 (= Q177), R195 (= R202), D321 (= D328), K348 (= K355)

2gg6A Cp4 epsp synthase liganded with s3p (see paper)
56% identity, 98% coverage: 9:442/445 of query aligns to 4:440/445 of 2gg6A

query
sites
2gg6A

P

P

L

A

E

T

S

A

R

R

A

K

S

S

G

S

P

G

L

L

S

S

G

G

T

T

L

V

R

R

V

I

P

P

G

G

D

D

K
|
K

S
|
S

I

I

S

S

H

H

R
|
R

A

S

L

F

I

M

L

F

G

G

A

G

L

L

S

A

V

S

G

G

E

E

T

T

R

R

I

I

S

T

G

G

L

L

E

E

G

G

E

E

D
|
D

V

V

L

I

N

N

T

T

A

G

Q

K

A

A

M

M

R

Q

A

A

L

M

G

G

A

A

K

R

V

I

E

R

R

K

H

E

G

G

D

D

F

-

A

T

W

W

T

I

V

I

H

D

G

G

V

V

G

G

V

N

G

G

F

L

A

L

Q

A

P

P

A

E

A

A

T

P

L

L

D

D

F

F

G

G

N
|
N

S

A

G

A

T
|
T

G

G

C

C

R

R

L

L

V

T

M

M

G

G

A

L

V

V

A

G

G

V

C

Y

P

D

I

F

T

D

A

S

V

T

F

F

D

I

G

G

D

D

A

A

S

S

L

L

R

T

S

K

R
|
R

P

P

M

M

R

G

R

R

I

V

L

L

D

N

P

P

L

L

E

R

L

E

I

M

G

G

A

V

K

Q

V

V

T

-

A

K

S

S

A

E

E

D

G

G

G

D

K

R

L

L

P

P

L

V

T

T

L

L

Q

R

G

G

A

P

S

K

N

T

P

P

V

T

P

P

V

I

V

T

Y

Y

R

R

T

V

P

P

V

M

A

A

S
|
S

A

A

Q
|
Q

I

V

K

K

S

S

A

A

V

V

L

L

A

A

G

G

L

L

A

N

A

T

P

P

G

G

V

I

T

T

V

V

I

I

E

E

Q

P

E

I

A

M

S

T

R

R

D

D

H

H

T

T

E

E

L

K

M

M

L

L

K

Q

H

G

F

F

G

G

A

A

E

N

I

L

V

T

T

V

T

E

L

T

E

D

G

A

T

D

H

G

G

V

R

R

R

T

I

I

A

R

L

L

T

E

G

G

Q

R

P

G

E

K

L

L

H

T

G

G

A

Q

P

V

V

I

I

D

V

V

P

P

A

G

D

D

P

P

S

S

A

T

A

A

F

F

P

P

L

L

V

V

A

A

L

L

I

L

V

V

D

P

G

G

S

S

D

D

L

V

V

T

L

I

S

L

D

N

V

V

M

L

T

M

N

N

P

P

L

T

R

R

T

T

G

G

L

L

F

I

A

L

T

T

L

L

R

Q

E

E

M

M

G

G

A

A

S

D

I

I

E

E

E

V

D

I

D

N

V

P

R

R

G

L

D

A

A

G

G

G

E

E

P

D

M

V

V

A

R

D

L

L

R

R

V

V

R

R

A

S

S

S

K

T

L

L

R

K

G

G

V

V

E

T

V

V

P

P

P

E

E

D

R

R

A

A

P

P

S

S

M

M

I

I

D
|
D

E

E

Y

Y

L

P

V

I

L

L

A

A

V

V

A

A

Y

F

A

A

E

E

G

G

T

A

T

T

I

V

M

M

R

N

G

G

L

L

H

E

E

E

L

L

R

R

V

V

K
|
K

E
|
E

S

S

D

D

R

R

L

L

E

S

A

A

T

V

A

A

A

N

M

G

L

L

R

K

V

L

N

N

G

G

V

V

K

D

V

C

E

D

I

E

S

G

D

E

D

T

D

S

L

L

I

V

V

V

E

R

G

G

R

R

G

P

H

D

V

G

P

K

G

G

-

L

-

G

-

N

-

A

-

S

G

G

G

A

L

A

V

V

A

A

T

T

H

H

M

L

D

D

H
|
H

R
|
R

I

I

A

A

M

M

S

S

A

F

L

L

V

V

M

M

G

G

L

L

A

V

S

S

D

E

K

N

P

P

V

V

K

T

V

V

D

D

T

A

A

T

F

M

I

I

A

A

T
|
T

S

S

F

F

P

P

D

E

F

F

V

M

P

D

L

L

M

M

C

A

K

G

A

L

G

G

A

A

active site: K23 (= K28), S24 (= S29), D50 (= D55), N93 (= N99), R123 (= R129), D321 (= D328), E349 (= E356), H399 (= H401), R400 (= R402), T426 (= T428)
binding shikimate-3-phosphate: S24 (= S29), R28 (= R33), T96 (= T102), S168 (= S175), Q170 (= Q177), D321 (= D328), K348 (= K355)

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)
43% identity, 96% coverage: 18:443/445 of query aligns to 11:428/438 of Q83E11

query
sites
Q83E11

L

L

S

S

G

G

T

E

L

I

R

C

V

V

P

P

G

G

D

D

K
|
K

S
|
S

I

I

S

S

H

H

R
|
R

A

A

L

V

I

L

L

L

G

A

A

A

L

I

S

A

V

E

G

G

E

Q

T

T

R

Q

I

V

S

D

G

G

L

F

L

L

E

M

G

G

E

A

D

D

V

N

L

L

N

A

T

M

A

V

Q

S

A

A

M

L

R

Q

A

Q

L

M

G

G

A

A

K

S

V

I

E

Q

R

V

H

I

G

E

D

D

-

E

F

N

A

I

W

L

T

V

V

V

H

E

G

G

V

V

G

G

V

M

G

T

G

G

F

L

A

Q

Q

A

P

P

A

P

A

E

T

A

L

L

D

D

F

C

G

G

N
|
N

S
|
S

G
|
G

T
|
T

G

A

C

I

R

R

L

L

V

L

M

S

G

G

A

L

V

L

A

A

G

G

C

Q

P

P

I

F

T

N

A

T

V

V

F

L

D

T

G

G

D

D

A

S

S

S

L

L

R

Q

S

R

R
|
R

P

P

M

M

R

K

R

R

I

I

L

I

D

D

P

P

L

L

E

T

L

L

I

M

G

G

A

A

K

K

V

I

T

D

A

S

S

T

A

-

E

-

G

G

G

N

K

V

L

P

P

P

L

L

T

K

L

I

Q

Y

G

G

A

N

S

P

N

R

P

L

V

T

P

G

V

I

V

H

Y

Y

R

Q

T

L

P

P

V

M

A

A

S
|
S

A
|
A

Q
|
Q

I

V

K

K

S

S

A

C

V

L

L

L

A

A

G

G

L

L

A

Y

A

A

P

R

G

G

V

K

T

T

T

C

V

I

I

T

E

E

Q

P

E

A

A

P

S

S

R

R

D

D

H

H

T

T

E

E

L

R

M

L

L

L

K

K

H

H

F

F

G

H

A

-

E

-

I

-

V

-

T

Y

T

T

L

L

E

Q

G

K

T

D

H

K

G

-

R

Q

R

S

I

I

A

C

L

V

T

S

G

G

Q

G

P

G

E

K

L

L

H

K

G

A

A

N

P

D

V

I

I

S

V

I

P

P

A

G

D

D

P

I

S

S

A

A

F

F

P

F

L

I

V

V

A

A

L

T

I

I

V

T

D

P

G

G

S

S

D

A

L

I

V

R

L

L

S

C

D

R

V

V

M

G

T

V

N

N

P

P

L

T

R

R

T

L

G

G

L

V

F

I

A

N

T

L

L

L

R

K

E

M

M

M

G

G

A

A

S

D

I

I

E

E

E

V

D

T

D

H

V

Y

R

T

G

E

D

K

A

N

G

E

E

E

P

P

M

T

V

A

R

D

L

I

R

T

V

V

R

R

A

H

S

A

K

R

L

L

R

K

G

G

V

I

E

D

V

I

P

P

E

D

R

Q

A

V

P

P

S

L

M

T

I

I

D
|
D

E

E

Y

F

L

P

V

V

L

L

A

L

V

I

A

A

Y

V

A

A

E

Q

G

G

T

K

T

T

I

V

M

L

R

R

G

D

L

A

H

A

E

E

L

L

R

R

V

V

K
|
K

E

E

S

T

D

D

R
|
R

L

I

E

A

A

A

T

M

A

V

A

D

M

G

L

L

R

Q

V

K

N

L

G

G

V

I

K

A

V

A

E

E

I

S

S

L

D

P

D

D

D

G

L

V

I

I

V

I

E

Q

G

G

R

-

G

G

H

T

V

L

P

E

G

G

G

E

L

-

V

V

A

N

T

S

H

Y

M

D

D

D

H

H

R
|
R

I

I

A

A

M

M

S

A

A

F

L

A

V

V

M

A

G

G

L

T

A

L

S

A

D

K

K

G

P

P

V

V

K

R

V

I

D

R

D

N

T

C

A

D

F

N

I

V

A

K

T

T

S

S

F

F

P

P

D

N

F

F

V

V

P

E

L

L

M

A

C

N

K

E

A

V

G

G

A

M

D

N

K21 (= K28) binding phosphoenolpyruvate
S22 (= S29) binding 3-phosphoshikimate
R26 (= R33) binding 3-phosphoshikimate
NSGT 93:96 (= NSGT 99:102) Phosphoenolpyruvate
G95 (= G101) binding phosphoenolpyruvate
T96 (= T102) binding phosphoenolpyruvate
R123 (= R129) binding phosphoenolpyruvate
S167 (= S175) binding 3-phosphoshikimate
A168 (= A176) binding 3-phosphoshikimate
Q169 (= Q177) binding 3-phosphoshikimate; binding phosphoenolpyruvate
D315 (= D328) binding 3-phosphoshikimate
K342 (= K355) binding 3-phosphoshikimate
R346 (= R359) binding phosphoenolpyruvate
R387 (= R402) binding phosphoenolpyruvate

3slhD 1.70 angstrom resolution structure of 3-phosphoshikimate 1- carboxyvinyltransferase (aroa) from coxiella burnetii in complex with shikimate-3-phosphate and glyphosate
43% identity, 96% coverage: 18:443/445 of query aligns to 13:430/440 of 3slhD

query
sites
3slhD

L

L

S

S

G

G

T

E

L

I

R

C

V

V

P

P

G

G

D

D

K
|
K

S
|
S

I

I

S

S

H

H

R
|
R

A

A

L

V

I

L

L

L

G

A

A

A

L

I

S

A

V

E

G

G

E

Q

T

T

R

Q

I

V

S

D

G

G

L

F

L

L

E

M

G

G

E

A

D
|
D

V

N

L

L

N

A

T

M

A

V

Q

S

A

A

M

L

R

Q

A

Q

L

M

G

G

A

A

K

S

V

I

E

Q

R

V

H

I

G

E

D

D

-

E

F

N

A

I

W

L

T

V

V

V

H

E

G

G

V

V

G

G

V

M

G

T

G

G

F

L

A

Q

Q

A

P

P

A

P

A

E

T

A

L

L

D

D

F

C

G

G

N
|
N

S

S

G
|
G

T
|
T

G

A

C

I

R

R

L

L

V

L

M

S

G

G

A

L

V

L

A

A

G

G

C

Q

P

P

I

F

T

N

A

T

V

V

F

L

D

T

G

G

D

D

A

S

S

S

L

L

R

Q

S

R

R
|
R

P

P

M

M

R

K

R

R

I

I

L

I

D

D

P

P

L

L

E

T

L

L

I

M

G

G

A

A

K

K

V

I

T

D

A

S

S

T

A

-

E

-

G

G

G

N

K

V

L

P

P

P

L

L

T

K

L

I

Q

Y

G

G

A

N

S

P

N

R

P

L

V

T

P

G

V

I

V

H

Y

Y

R

Q

T

L

P

P

V

M

A

A

S
|
S

A

A

Q
|
Q

I

V

K

K

S

S

A

C

V

L

L

L

A

A

G

G

L

L

A

Y

A

A

P

R

G

G

V

K

T

T

T

C

V

I

I

T

E

E

Q

P

E

A

A

P

S

S

R
|
R

D

D

H

H

T

T

E

E

L

R

M

L

L

L

K

K

H

H

F

F

G

H

A

-

E

-

I

-

V

-

T

Y

T

T

L

L

E

Q

G

K

T

D

H

K

G

-

R

Q

R

S

I

I

A

C

L

V

T

S

G

G

Q

G

P

G

E

K

L

L

H

K

G

A

A

N

P

D

V

I

I

S

V

I

P

P

A

G

D

D

P

I

S

S

A

A

F

F

P

F

L

I

V

V

A

A

L

T

I

I

V

T

D

P

G

G

S

S

D

A

L

I

V

R

L

L

S

C

D

R

V

V

M

G

T

V

N

N

P

P

L

T

R

R

T

L

G

G

L

V

F

I

A

N

T

L

L

L

R

K

E

M

M

M

G

G

A

A

S

D

I

I

E

E

E

V

D

T

D

H

V

Y

R

T

G

E

D

K

A

N

G

E

E

E

P

P

M

T

V

A

R

D

L

I

R

T

V

V

R

R

A

H

S

A

K

R

L

L

R

K

G

G

V

I

E

D

V

I

P

P

E

D

R

Q

A

V

P

P

S

L

M

T

I

I

D
|
D

E

E

Y

F

L

P

V

V

L

L

A

L

V

I

A

A

Y

V

A

A

E

Q

G

G

T

K

T

T

I

V

M

L

R

R

G

D

L

A

H

A

E

E

L

L

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

L

I

E

A

A

A

T

M

A

V

A

D

M

G

L

L

R

Q

V

K

N

L

G

G

V

I

K

A

V

A

E

E

I

S

S

L

D

P

D

D

D

G

L

V

I

I

V

I

E

Q

G

G

R

-

G

G

H

T

V

L

P

E

G

G

G

E

L

-

V

V

A

N

T

S

H

Y

M

D

D

D

H
|
H

R
|
R

I

I

A

A

M

M

S

A

A

F

L

A

V

V

M

A

G

G

L

T

A

L

S

A

D

K

K

G

P

P

V

V

K

R

V

I

D

R

D

N

T

C

A

D

F

N

I

V

A

K

T
|
T

S

S

F

F

P

P

D

N

F

F

V

V

P

E

L

L

M

A

C

N

K

E

A

V

G

G

A

M

D

N

active site: K23 (= K28), S24 (= S29), D50 (= D55), N95 (= N99), R125 (= R129), D317 (= D328), E345 (= E356), H388 (= H401), R389 (= R402), T415 (= T428)
binding glyphosate: K23 (= K28), G97 (= G101), T98 (= T102), R125 (= R129), Q171 (= Q177), D317 (= D328), E345 (= E356), R348 (= R359), H388 (= H401), R389 (= R402)
binding shikimate-3-phosphate: S24 (= S29), R28 (= R33), S169 (= S175), Q171 (= Q177), R196 (= R202), D317 (= D328), K344 (= K355)
binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: S24 (= S29), R28 (= R33), T98 (= T102), Q171 (= Q177), R196 (= R202), D317 (= D328), K344 (= K355)

4egrA 2.50 angstrom resolution structure of 3-phosphoshikimate 1- carboxyvinyltransferase (aroa) from coxiella burnetii in complex with phosphoenolpyruvate
42% identity, 96% coverage: 18:443/445 of query aligns to 13:426/434 of 4egrA

query
sites
4egrA

L

L

S

S

G

G

T

E

L

I

R

C

V

V

P

P

G

G

D

D

K
|
K

S
|
S

I

I

S

S

H

H

R

R

A

A

L

V

I

L

L

L

G

A

A

A

L

I

S

A

V

E

G

G

E

Q

T

T

R

Q

I

V

S

D

G

G

L

F

L

L

E

M

G

G

E

A

D
|
D

V

N

L

L

N

A

T

M

A

V

Q

S

A

A

M

L

R

Q

A

Q

L

M

G

G

A

A

K

S

V

I

E

Q

R

V

H

I

G

E

D

D

-

E

F

N

A

I

W

L

T

V

V

V

H

E

G

G

V

V

G

G

V

M

G

T

G

G

F

L

A

Q

Q

A

P

P

A

P

A

E

T

A

L

L

D

D

F

C

G

G

N
|
N

S

S

G
|
G

T
|
T

G

A

C

I

R

R

L

L

V

L

M

S

G

G

A

L

V

L

A

A

G

G

C

Q

P

P

I

F

T

N

A

T

V

V

F

L

D

T

G

G

D

D

A

S

S

S

L

L

R

Q

S

R

R
|
R

P

P

M

M

R

K

R

R

I

I

L

I

D

D

P

P

L

L

E

T

L

L

I

M

G

G

A

A

K

K

V

I

T

D

A

S

S

T

A

-

E

-

G

G

G

N

K

V

L

P

P

P

L

L

T

K

L

I

Q

Y

G

G

A

N

S

P

N

R

P

L

V

T

P

G

V

I

V

H

Y

Y

R

Q

T

L

P

P

V

M

A

A

S

S

A

A

Q

Q

I

V

K

K

S

S

A

C

V

L

L

L

A

A

G

G

L

L

A

Y

A

A

P

R

G

G

V

K

T

T

T

C

V

I

I

T

E

E

Q

P

E

A

A

P

S

S

R

R

D

D

H

H

T

T

E

E

L

R

M

L

L

L

K

K

H

H

F

F

G

H

A

Y

E

T

I

L

V

-

T

-

L

-

E

-

G

-

T

-

H

Q

G

K

R

Q

R

S

I

I

A

C

L

V

T

S

G

G

Q

G

P

G

E

K

L

L

H

K

G

A

A

N

P

D

V

I

I

S

V

I

P

P

A

G

D

D

P

I

S

S

A

A

F

F

P

F

L

I

V

V

A

A

L

T

I

I

V

T

D

P

G

G

S

S

D

A

L

I

V

R

L

L

S

C

D

R

V

V

M

G

T

V

N

N

P

P

L

T

R

R

T

L

G

G

L

V

F

I

A

N

T

L

L

L

R

K

E

M

M

M

G

G

A

A

S

D

I

I

E

E

E

V

D

T

D

H

V

Y

R

T

G

-

D

-

A

E

G

K

E

E

P

P

M

T

V

A

R

D

L

I

R

T

V

V

R

R

A

H

S

A

K

R

L

L

R

K

G

G

V

I

E

D

V

I

P

P

E

D

R

Q

A

V

P

P

S

L

M

T

I

I

D
|
D

E

E

Y

F

L

P

V

V

L

L

A

L

V

I

A

A

Y

V

A

A

E

Q

G

G

T

K

T

T

I

V

M

L

R

R

G

D

L

A

H

A

E

E

L

L

R

R

V

V

K

K

E
|
E

S

T

D

D

R
|
R

L

I

E

A

A

A

T

M

A

V

A

D

M

G

L

L

R

Q

V

K

N

L

G

G

V

I

K

A

V

A

E

E

I

S

S

L

D

P

D

D

D

G

L

V

I

I

V

I

E

Q

G

G

R

-

G

G

H

T

V

L

P

E

G

G

G

E

L

-

V

V

A

N

T

S

H

Y

M

D

D

D

H
|
H

R
|
R

I

I

A

A

M

M

S

A

A

F

L

A

V

V

M

A

G

G

L

T

A

L

S

A

D

K

K

G

P

P

V

V

K

R

V

I

D

R

D

N

T

C

A

D

F

N

I

V

A

K

T
|
T

S

S

F

F

P

P

D

N

F

F

V

V

P

E

L

L

M

A

C

N

K

E

A

V

G

G

A

M

D

N

active site: K23 (= K28), S24 (= S29), D50 (= D55), N95 (= N99), R125 (= R129), D313 (= D328), E341 (= E356), H384 (= H401), R385 (= R402), T411 (= T428)
binding phosphoenolpyruvate: K23 (= K28), G97 (= G101), T98 (= T102), R125 (= R129), D313 (= D328), E341 (= E356), R344 (= R359), R385 (= R402)

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)
41% identity, 93% coverage: 18:433/445 of query aligns to 10:417/427 of Q9S400

query
sites
Q9S400

L

L

S

H

G

G

T

S

L

I

R

R

V

V

P

P

G

G

D

D

K

K

S
|
S

I

I

S

S

H

H

R
|
R

A

S

L

I

I

I

L

F

G

G

A

S

L

L

S

A

V

E

G

G

E

E

T

T

R

K

I

V

S

Y

G

D

L

I

L

L

E

R

G

G

E

E

D

D

V

V

L

L

N

S

T

T

A

M

Q

Q

A

V

M

F

R

R

A

D

L

L

G

G

A

V

K

E

V

I

E

E

R

D

H

K

G

-

D

D

F

G

A

V

W

I

T

T

V

I

H

Q

G

G

V

V

G

G

V

M

G

A

G

G

F

L

A

K

Q

A

P

P

A

Q

A

N

T

A

L

L

D

N

F

M

G

G

N

N

S

S

G

G

T

T

G

S

C

I

R

R

L

L

V

I

M

S

G

G

A

V

V

L

A

A

G

G

C

A

P

D

I

F

T

E

A

V

V

E

F

M

D

F

G

G

D

D

A

D

S

S

L

L

R

S

S

K

R

R

P

P

M

M

R

D

R

R

I

V

L

T

D

L

P

P

L

L

E

K

L

K

I

M

G

G

A

V

K

S

V

I

T

S

A

G

S

Q

A

T

E

E

G

R

G

D

K

L

L

P

P

P

L

L

T

R

L

L

Q

K

G

G

A

T

S

K

N

N

P

L

V

R

P

P

V

I

V

H

Y

Y

R

E

T

L

P

P

V

I

A

A

S
|
S

A
|
A

Q
|
Q

I

V

K

K

S

S

A

A

V

L

L

M

L

F

A

A

G

A

L

L

A

Q

A

A

P

K

G

G

V

E

T

S

T

V

V

I

I

I

E

E

Q

K

E

E

A

Y

S

T

R

R

D

N

H

H

T

T

E

E

L

D

M

M

L

L

K

K

H

Q

F

F

G

G

A

G

E

H

I

L

V

-

T

-

L

-

E

-

G

S

T

V

H

D

G

G

R

K

I

I

A

T

L

V

T

Q

G

G

Q

P

P

Q

E

K

L

L

H

T

G

G

A

Q

P

K

V

V

I

V

V

V

P

P

A

G

D

D

P

I

S

S

A

A

F

F

P

W

L

L

V

V

A

A

A

G

L

L

I

I

V

A

D

P

G

N

S

S

D

R

L

L

V

V

L

L

S

Q

D

N

V

V

M

G

T

I

N

N

P

E

L

T

R

R

T

T

G

G

L

I

F

I

A

D

T

V

L

I

R

R

E

A

M

M

G

G

A

G

S

K

I

L

E

E

E

I

D

T

D

E

V

I

R

-

G

-

D

-

A

-

G

-

E

D

P

P

M

V

V

A

R

K

-

S

-

A

-

T

L

L

R

I

V

V

R

E

A

S

S

S

K

D

L

L

R

K

G

G

V

T

E

E

V

I

P

G

E

A

R

L

A

I

P

P

S

R

M

L

I

I

D
|
D

E

E

Y

L

L

P

V

I

L

I

A

A

V

L

A

L

A

A

A

T

Y

Q

A

A

E

Q

G

G

T

V

T

T

I

V

M

I

R

K

G

D

L

A

H

E

E

E

L

L

R

K

V

V

K
|
K

E

E

S

T

D

D

R

R

L

I

E

Q

A

V

T

V

A

A

A

D

M

A

L

L

R

N

V

S

N

M

G

G

V

A

K

D

V

I

E

T

I

P

S

T

D

A

D

D

D

G

L

M

I

I

V

I

E

K

G

G

R

K

G

S

H

A

V

L

P

H

G

-

G

G

G

A

L

R

V

V

A

N

T

T

H

F

M

G

D

D

H

H

R

R

I

I

A

G

-

M

M

M

S

T

A

A

L

I

V

A

M

A

G

L

L

L

A

V

S

A

D

D

K

G

P

E

V

V

K

E

V

L

D

D

D

R

T

A

A

E

F

A

I

I

A

N

T

T

S

S

F

Y

P

P

D

S

F

F

S21 (= S29) binding 3-phosphoshikimate
R25 (= R33) binding 3-phosphoshikimate
S166 (= S175) binding 3-phosphoshikimate
A167 (= A176) binding 3-phosphoshikimate
Q168 (= Q177) binding 3-phosphoshikimate
D312 (= D328) binding 3-phosphoshikimate
K339 (= K355) binding 3-phosphoshikimate

1rf6A Structural studies of streptococcus pneumoniae epsp synthase in s3p- glp bound state (see paper)
41% identity, 93% coverage: 18:433/445 of query aligns to 10:417/427 of 1rf6A

query
sites
1rf6A

L

L

S

H

G

G

T

I

L

I

R

R

V

V

P

P

G

G

D

D

K
|
K

S
|
S

I

I

S

S

H

H

R
|
R

A

S

L

I

I

I

L

F

G

G

A

S

L

L

S

A

V

E

G

G

E

E

T

T

R

K

I

V

S

Y

G

D

L

I

L

L

E

R

G

G

E

E

D
|
D

V

V

L

L

N

S

T

T

A

M

Q

Q

A

V

M

F

R

R

A

D

L

L

G

G

A

V

K

E

V

I

E

E

R

D

H

K

G

-

D

D

F

G

A

V

W

I

T

T

V

V

H

Q

G

G

V

V

G

G

V

M

G

A

G

G

F

L

A

K

Q

A

P

P

A

Q

A

N

T

A

L

L

D

N

F

M

G

G

N
|
N

S

S

G
|
G

T
|
T

G

S

C

I

R

R

L

L

V

I

M

S

G

G

A

V

V

L

A

A

G

G

C

A

P

D

I

F

T

E

A

V

V

E

F

M

D

F

G

G

D

D

A
x
D

S

S

L

L

R

S

S

K

R
|
R

P

P

M

M

R

D

R

R

I

V

L

T

D

L

P

P

L

L

E

K

L

K

I

M

G

G

A

V

K

S

V

I

T

S

A

G

S

Q

A

T

E

E

G

R

G

D

K

L

L

P

P

P

L

L

T

R

L

L

Q

K

G

G

A

T

S

K

N

N

P

L

V

R

P

P

V

I

V

H

Y

Y

R

E

T

L

P

P

V

I

A

A

S
|
S

A

A

Q
|
Q

I

V

K

K

S

S

A

A

V

L

L

M

L

F

A

A

G

A

L

L

A

Q

A

A

P

K

G

G

V

E

T

S

T

V

V

I

I

I

E

E

Q

K

E

E

A

Y

S

T

R
|
R

D

N

H

H

T

T

E

E

L

D

M

M

L

L

K

Q

H

Q

F

F

G

G

A

G

E

H

I

L

V

-

T

-

L

-

E

-

G

S

T

V

H

D

G

G

R

K

I

I

A

T

L

V

T

Q

G

G

Q

P

P

Q

E

K

L

L

H

T

G

G

A

Q

P

K

V

V

I

V

V

V

P

P

A

G

D

D

P

I

S

S

A

A

F

F

P

W

L

L

V

V

A

A

A

G

L

L

I

I

V

A

D

P

G

N

S

S

D

R

L

L

V

V

L

L

S

Q

D

N

V

V

M

G

T

I

N

N

P

E

L

T

R

R

T

T

G

G

L

I

F

I

A

D

T

V

L

I

R

R

E

A

M

M

G

G

A

G

S

K

I

L

E

E

E

I

D

T

D

E

V

I

R

-

G

-

D

-

A

-

G

-

E

D

P

P

M

V

V

A

R

K

-

S

-

A

-

T

L

L

R

I

V

V

R

E

A

S

S

S

K

D

L

L

R

K

G

G

V

T

E

E

V

I

P

C

P

G

E

A

R

L

A

I

P

P

S

R

M

L

I
|
I

D
|
D

E

E

Y

L

L

P

V

I

L

I

A

A

V

L

A

L

A

A

A

T

Y

Q

A

A

E

Q

G

G

T

V

T

T

I

V

M

I

R

K

G

D

L

A

H

E

E

E

L

L

R

K

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

L

I

E

Q

A

V

T

V

A

A

A

D

M

A

L

L

R

N

V

S

N

M

G

G

V

A

K

D

V

I

E

T

I

P

S

T

D

A

D

D

D

G

L

M

I

I

V

I

E

K

G

G

R

K

G

S

H

A

V

L

P

H

G

-

G

G

G

A

L

R

V

V

A

N

T

T

H

F

M

G

D

D

H
|
H

R
|
R

I

I

A

G

-

M

M

M

S

T

A

A

L

I

V

A

M

A

G

L

L

L

A

V

S

A

D

D

K

G

P

E

V

V

K

E

V

L

D

D

D

R

T

A

A

E

F

A

I

I

A

N

T
|
T

S

S

F

Y

P

P

D

S

F

F

active site: K20 (= K28), S21 (= S29), D47 (= D55), N90 (= N99), D115 (≠ A124), R120 (= R129), D312 (= D328), E340 (= E356), H384 (= H401), R385 (= R402), T412 (= T428)
binding glyphosate: K20 (= K28), G92 (= G101), T93 (= T102), R120 (= R129), Q168 (= Q177), D312 (= D328), E340 (= E356), R343 (= R359), H384 (= H401), R385 (= R402)
binding shikimate-3-phosphate: S21 (= S29), R25 (= R33), S166 (= S175), Q168 (= Q177), R193 (= R202), I311 (= I327), D312 (= D328), K339 (= K355)

1rf4A Structural studies of streptococcus pneumoniae epsp synthase, tetrahedral intermediate bound state (see paper)
41% identity, 93% coverage: 18:433/445 of query aligns to 10:417/427 of 1rf4A

query
sites
1rf4A

L

L

S

H

G

G

T

I

L

I

R

R

V

V

P

P

G

G

D

D

K
|
K

S
|
S

I

I

S

S

H

H

R
|
R

A

S

L

I

I

I

L

F

G

G

A

S

L

L

S

A

V

E

G

G

E

E

T

T

R

K

I

V

S

Y

G

D

L

I

L

L

E

R

G

G

E

E

D
|
D

V

V

L

L

N

S

T

T

A

M

Q

Q

A

V

M

F

R

R

A

D

L

L

G

G

A

V

K

E

V

I

E

E

R

D

H

K

G

-

D

D

F

G

A

V

W

I

T

T

V

V

H

Q

G

G

V

V

G

G

V

M

G

A

G

G

F

L

A

K

Q

A

P

P

A

Q

A

N

T

A

L

L

D

N

F

M

G

G

N
|
N

S

S

G
|
G

T
|
T

G

S

C

I

R

R

L

L

V

I

M

S

G

G

A

V

V

L

A

A

G

G

C

A

P

D

I

F

T

E

A

V

V

E

F

M

D

F

G

G

D

D

A
x
D

S

S

L

L

R

S

S

K

R
|
R

P

P

M

M

R

D

R

R

I

V

L

T

D

L

P

P

L

L

E

K

L

K

I

M

G

G

A

V

K

S

V

I

T

S

A

G

S

Q

A

T

E

E

G

R

G

D

K

L

L

P

P

P

L

L

T

R

L

L

Q

K

G

G

A

T

S

K

N

N

P

L

V

R

P

P

V

I

V

H

Y

Y

R

E

T

L

P

P

V

I

A

A

S
|
S

A
|
A

Q
|
Q

I

V

K

K

S

S

A

A

V

L

L

M

L

F

A

A

G

A

L

L

A

Q

A

A

P

K

G

G

V

E

T

S

T

V

V

I

I

I

E

E

Q

K

E

E

A

Y

S

T

R
|
R

D

N

H

H

T

T

E

E

L

D

M

M

L

L

K

Q

H

Q

F

F

G

G

A

G

E

H

I

L

V

-

T

-

L

-

E

-

G

S

T

V

H

D

G

G

R

K

I

I

A

T

L

V

T

Q

G

G

Q

P

P

Q

E

K

L

L

H

T

G

G

A

Q

P

K

V

V

I

V

V

V

P

P

A

G

D

D

P

I

S

S

A

A

F

F

P

W

L

L

V

V

A

A

A

G

L

L

I

I

V

A

D

P

G

N

S

S

D

R

L

L

V

V

L

L

S

Q

D

N

V

V

M

G

T

I

N

N

P

E

L

T

R

R

T

T

G

G

L

I

F

I

A

D

T

V

L

I

R

R

E

A

M

M

G

G

A

G

S

K

I

L

E

E

E

I

D

T

D

E

V

I

R

-

G

-

D

-

A

-

G

-

E

D

P

P

M

V

V

A

R

K

-

S

-

A

-

T

L

L

R

I

V

V

R

E

A

S

S

S

K

D

L

L

R

K

G

G

V

T

E

E

V

I

P

C

P

G

E

A

R

L

A

I

P

P

S

R

M

L

I

I

D
|
D

E

E

Y

L

L

P

V

I

L

I

A

A

V

L

A

L

A

A

A

T

Y

Q

A

A

E

Q

G

G

T

V

T

T

I

V

M

I

R

K

G

D

L

A

H

E

E

E

L

L

R

K

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

L

I

E

Q

A

V

T

V

A

A

A

D

M

A

L

L

R

N

V

S

N

M

G

G

V

A

K

D

V

I

E

T

I

P

S

T

D

A

D

D

D

G

L

M

I

I

V

I

E

K

G

G

R

K

G

S

H

A

V

L

P

H

G

-

G

G

G

A

L

R

V

V

A

N

T

T

H

F

M

G

D

D

H
|
H

R
|
R

I

I

A

G

-

M

M

M

S

T

A

A

L

I

V

A

M

A

G

L

L

L

A

V

S

A

D

D

K

G

P

E

V

V

K

E

V

L

D

D

D

R

T

A

A

E

F

A

I

I

A

N

T
|
T

S

S

F

Y

P

P

D

S

F

F

active site: K20 (= K28), S21 (= S29), D47 (= D55), N90 (= N99), D115 (≠ A124), R120 (= R129), D312 (= D328), E340 (= E356), H384 (= H401), R385 (= R402), T412 (= T428)
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 (= G101), T93 (= T102), R120 (= R129), S166 (= S175), A167 (= A176), Q168 (= Q177), R193 (= R202), D312 (= D328), K339 (= K355), E340 (= E356), R343 (= R359), H384 (= H401), R385 (= R402)

2pq9A E. Coli epsps liganded with (r)-difluoromethyl tetrahedral reaction intermediate analog (see paper)
32% identity, 95% coverage: 18:439/445 of query aligns to 12:422/427 of 2pq9A

query
sites
2pq9A

L

V

S

D

G

G

T

T

L

I

R

N

V

L

P

P

G

G

D

S

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

A

A

L

L

I

L

L

L

G

A

A

A

L

L

S

A

V

H

G

G

E

K

T

T

R

V

I

L

S

T

G

N

L

L

E

D

G

S

E

D

D
|
D

V

V

L

R

N

H

T

M

A

L

Q

N

A

A

M

L

R

T

A

A

L

L

G

G

A

V

K

S

V

Y

E

T

R

L

H

S

G

A

D

D

F

R

A

T

W

-

T

R

V

C

H

E

G

I

V

I

G

G

V

N

G

G

-

P

-

L

F

H

A

A

Q

E

P

G

A

A

A

L

T

E

L

L

D

F

F

L

G

G

N
|
N

S

A

G
|
G

T
|
T

G

A

C

M

R

R

L

P

V

L

M

A

G

A

A

A

V

L

A

C

G

L

C

G

P

S

I

N

T

D

A

I

V

V

F

L

D

T

G

G

D

E

A
x
P

S

R

L

M

R

K

S

E

R
|
R

P

P

M

I

R

G

R

H

I

L

L

V

D

D

P

A

L

L

E

R

L

L

I

G

G

G

A

A

K

K

V

I

T

T

A

Y

S

L

A

E

E

Q

G

E

G

N

K

Y

L

P

P

P

L

L

T

R

L

L

Q

Q

G

G

A

G

S

F

N

T

P

G

V

G

P

N

V

V

V

D

Y

V

R

D

T

G

P

S

V

V

A

-

S
|
S

A
x
S

Q
|
Q

I

F

K

L

S

T

A

A

V

L

L

L

L

M

A

T

G

A

L

P

A

L

A

A

P

P

G

E

V

D

T

T

T

V

V

I

-

R

-

I

-

K

-

G

-

D

I

L

E

V

Q
x
S

E

K

A

P

S
x
Y

R

I

D

D

H

I

T

T

E

L

L

N

M

L

L

M

K

K

H

T

F

F

G

G

A

V

E

E

I

I

V

-

T

-

L

-

E

E

G

N

T

Q

H

H

G

Y

R

Q

I

F

A

V

L

V

T

K

-

G

G

G

Q

Q

P

S

E

Y

L

Q

H

S

G

P

A

G

P

T

V

Y

I

L

V

V

P

E

A

G

D

D

P

A

S

S

A

A

A

S

F

Y

P

F

L

L

V

A

A

A

L

A

I

I

V

K

D

G

G

G

S

T

D

-

L

V

V

K

L

V

S

T

D

G

V

I

M

G

T

R

N

N

P

S

L

M

R

Q

T

G

G

D

L

I

-

R

F

F

A

A

-

D

T

V

L

L

R

E

E

K

M

M

G

G

A

A

S

T

I

I

E

-

D

-

V

C

R

W

G

G

D

D

A

D

G

Y

E

I

P

S

M

C

V

T

R

R

L

G

R

E

V

L

R

N

A

A

S

I

K

D

L

M

R

D

G

M

V

N

E

H

V

I

P

P

P

-

E

-

R

-

A

-

P

-

S

-

M

-

I

-

D
|
D

E

A

Y

A

L

M

V

T

L

I

A

A

V

T

A

A

A

L

Y

F

A

A

E

K

G

G

T

T

I

T

M

L

R

R

G

N

L

I

H

Y

E
x
N

L

W

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

L

L

E

F

A

A

T

M

A

A

A

T

M

E

L

L

R

R

V

K

N

V

G

G

V

A

K

E

V

V

E

E

I

E

S

G

D

H

D

D

D

Y

L

I

I

R

V

I

E

-

G

-

R

-

G

-

H

-

V

T

P

P

G

P

G

E

G

K

L

L

-

N

-

F

-

A

-

E

V

I

A

A

T

T

H

Y

M

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

A

F

L

S

V

L

M

V

G

A

L

L

A

-

S

S

D

D

K

T

P

P

V

V

K

T

V

I

D

L

D

D

T

P

A

K

F

C

I

T

A

A

T
x
K

S

T

F

F

P

P

D

D

F

Y

V

F

P

E

L

Q

M

L

C

A

K

R

active site: K22 (= K28), S23 (= S29), D49 (= D55), N94 (= N99), P119 (≠ A124), R124 (= R129), D313 (= D328), E341 (= E356), H385 (= H401), R386 (= R402), K411 (≠ T428)
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 (= G101), T97 (= T102), R124 (= R129), S169 (= S175), S170 (≠ A176), Q171 (= Q177), S197 (≠ Q198), Y200 (≠ S201), D313 (= D328), N336 (≠ E351), K340 (= K355), R344 (= R359), H385 (= H401), R386 (= R402), K411 (≠ T428)

2aa9A Epsp synthase liganded with shikimate (see paper)
32% identity, 95% coverage: 18:439/445 of query aligns to 12:422/427 of 2aa9A

query
sites
2aa9A

L

V

S

D

G

G

T

T

L

I

R

N

V

L

P

P

G

G

D

S

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

A

A

L

L

I

L

L

L

G

A

A

A

L

L

S

A

V

H

G

G

E

K

T

T

R

V

I

L

S

T

G

N

L

L

E

D

G

S

E

D

D
|
D

V

V

L

R

N

H

T

M

A

L

Q

N

A

A

M

L

R

T

A

A

L

L

G

G

A

V

K

S

V

Y

E

T

R

L

H

S

G

A

D

D

F

R

A

T

W

-

T

R

V

C

H

E

G

I

V

I

G

G

V

N

G

G

-

P

-

L

F

H

A

A

Q

E

P

G

A

A

A

L

T

E

L

L

D

F

F

L

G

G

N
|
N

S

A

G

G

T
|
T

G

A

C

M

R

R

L

P

V

L

M

A

G

A

A

A

V

L

A

C

G

L

C

G

P

S

I

N

T

D

A

I

V

V

F

L

D

T

G

G

D

E

A
x
P

S

R

L

M

R

K

S

E

R
|
R

P

P

M

I

R

G

R

H

I

L

L

V

D

D

P

A

L

L

E

R

L

L

I

G

G

G

A

A

K

K

V

I

T

T

A

Y

S

L

A

E

E

Q

G

E

G

N

K

Y

L

P

P

P

L

L

T

R

L

L

Q

Q

G

G

A

G

S

F

N

T

P

G

V

G

P

N

V

V

V

D

Y

V

R

D

T

G

P

S

V

V

A

-

S

S

A

S

Q
|
Q

I

F

K

L

S

T

A

A

V

L

L

L

L

M

A

T

G

A

L

P

A

L

A

A

P

P

G

E

V

D

T

T

T

V

V

I

-

R

-

I

-

K

-

G

-

D

I

L

E

V

Q

S

E

K

A

P

S
x
Y

R

I

D

D

H

I

T

T

E

L

L

N

M

L

L

M

K

K

H

T

F

F

G

G

A

V

E

E

I

I

V

-

T

-

L

-

E

E

G

N

T

Q

H

H

G

Y

R

Q

I

F

A

V

L

V

T

K

-

G

G

G

Q

Q

P

S

E

Y

L

Q

H

S

G

P

A

G

P

T

V

Y

I

L

V

V

P

E

A

G

D

D

P

A

S

S

A

A

A

S

F

Y

P

F

L

L

V

A

A

A

L

A

I

I

V

K

D

G

G

G

S

T

D

-

L

V

V

K

L

V

S

T

D

G

V

I

M

G

T

R

N

N

P

S

L

M

R

Q

T

G

G

D

L

I

-

R

F

F

A

A

-

D

T

V

L

L

R

E

E

K

M

M

G

G

A

A

S

T

I

I

E

-

D

-

V

C

R

W

G

G

D

D

A

D

G

Y

E

I

P

S

M

C

V

T

R

R

L

G

R

E

V

L

R

N

A

A

S

I

K

D

L

M

R

D

G

M

V

N

E

H

V

I

P

P

P

-

E

-

R

-

A

-

P

-

S

-

M

-

I

-

D
|
D

E

A

Y

A

L

M

V

T

L

I

A

A

V

T

A

A

A

L

Y

F

A

A

E

K

G

G

T

T

I

T

M

L

R

R

G

N

L

I

H

Y

E

N

L

W

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R

R

L

L

E

F

A

A

T

M

A

A

A

T

M

E

L

L

R

R

V

K

N

V

G

G

V

A

K

E

V

V

E

E

I

E

S

G

D

H

D

D

D

Y

L

I

I

R

V

I

E

-

G

-

R

-

G

-

H

-

V

T

P

P

G

P

G

E

G

K

L

L

-

N

-

F

-

A

-

E

V

I

A

A

T

T

H

Y

M

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

A

F

L

S

V

L

M

V

G

A

L

L

A

-

S

S

D

D

K

T

P

P

V

V

K

T

V

I

D

L

D

D

T

P

A

K

F

C

I

T

A

A

T
x
K

S

T

F

F

P

P

D

D

F

Y

V

F

P

E

L

Q

M

L

C

A

K

R

active site: K22 (= K28), S23 (= S29), D49 (= D55), N94 (= N99), P119 (≠ A124), R124 (= R129), D313 (= D328), E341 (= E356), H385 (= H401), R386 (= R402), K411 (≠ T428)
binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: K22 (= K28), S23 (= S29), R27 (= R33), T97 (= T102), Q171 (= Q177), Y200 (≠ S201), D313 (= D328), K340 (= K355)

1x8tA Epsps liganded with the (r)-phosphonate analog of the tetrahedral reaction intermediate (see paper)
32% identity, 95% coverage: 18:439/445 of query aligns to 12:422/427 of 1x8tA

query
sites
1x8tA

L

V

S

D

G

G

T

T

L

I

R

N

V

L

P

P

G

G

D

S

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

A

A

L

L

I

L

L

L

G

A

A

A

L

L

S

A

V

H

G

G

E

K

T

T

R

V

I

L

S

T

G

N

L

L

E

D

G

S

E

D

D
|
D

V

V

L

R

N

H

T

M

A

L

Q

N

A

A

M

L

R

T

A

A

L

L

G

G

A

V

K

S

V

Y

E

T

R

L

H

S

G

A

D

D

F

R

A

T

W

-

T

R

V

C

H

E

G

I

V

I

G

G

V

N

G

G

-

P

-

L

F

H

A

A

Q

E

P

G

A

A

A

L

T

E

L

L

D

F

F

L

G

G

N
|
N

S

A

G

G

T
|
T

G

A

C

M

R

R

L

P

V

L

M

A

G

A

A

A

V

L

A

C

G

L

C

G

P

S

I

N

T

D

A

I

V

V

F

L

D

T

G

G

D

E

A
x
P

S

R

L

M

R

K

S

E

R
|
R

P

P

M

I

R

G

R

H

I

L

L

V

D

D

P

A

L

L

E

R

L

L

I

G

G

G

A

A

K

K

V

I

T

T

A

Y

S

L

A

E

E

Q

G

E

G

N

K

Y

L

P

P

P

L

L

T

R

L

L

Q

Q

G

G

A

G

S

F

N

T

P

G

V

G

P

N

V

V

V

D

Y

V

R

D

T

G

P

S

V

V

A

-

S
|
S

A
x
S

Q
|
Q

I

F

K

L

S

T

A

A

V

L

L

L

L

M

A

T

G

A

L

P

A

L

A

A

P

P

G

E

V

D

T

T

T

V

V

I

-

R

-

I

-

K

-

G

-

D

I

L

E

V

Q
x
S

E

K

A

P

S
x
Y

R

I

D

D

H

I

T

T

E

L

L

N

M

L

L

M

K

K

H

T

F

F

G

G

A

V

E

E

I

I

V

-

T

-

L

-

E

E

G

N

T

Q

H

H

G

Y

R

Q

I

F

A

V

L

V

T

K

-

G

G

G

Q

Q

P

S

E

Y

L

Q

H

S

G

P

A

G

P

T

V

Y

I

L

V

V

P

E

A

G

D

D

P

A

S

S

A

A

A

S

F

Y

P

F

L

L

V

A

A

A

L

A

I

I

V

K

D

G

G

G

S

T

D

-

L

V

V

K

L

V

S

T

D

G

V

I

M

G

T

R

N

N

P

S

L

M

R

Q

T

G

G

D

L

I

-

R

F

F

A

A

-

D

T

V

L

L

R

E

E

K

M

M

G

G

A

A

S

T

I

I

E

-

D

-

V

C

R

W

G

G

D

D

A

D

G

Y

E

I

P

S

M

C

V

T

R

R

L

G

R

E

V

L

R

N

A

A

S

I

K

D

L

M

R

D

G

M

V

N

E

H

V

I

P

P

P

-

E

-

R

-

A

-

P

-

S

-

M

-

I

-

D
|
D

E

A

Y

A

L

M

V

T

L

I

A

A

V

T

A

A

A

L

Y

F

A

A

E

K

G

G

T

T

I

T

M

L

R

R

G

N

L

I

H

Y

E
x
N

L

W

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

L

L

E

F

A

A

T

M

A

A

A

T

M

E

L

L

R

R

V

K

N

V

G

G

V

A

K

E

V

V

E

E

I

E

S

G

D

H

D

D

D

Y

L

I

I

R

V

I

E

-

G

-

R

-

G

-

H

-

V

T

P

P

G

P

G

E

G

K

L

L

-

N

-

F

-

A

-

E

V

I

A

A

T

T

H

Y

M

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

A

F

L

S

V

L

M

V

G

A

L

L

A

-

S

S

D

D

K

T

P

P

V

V

K

T

V

I

D

L

D

D

T

P

A

K

F

C

I

T

A

A

T
x
K

S

T

F

F

P

P

D

D

F

Y

V

F

P

E

L

Q

M

L

C

A

K

R

active site: K22 (= K28), S23 (= S29), D49 (= D55), N94 (= N99), P119 (≠ A124), R124 (= R129), D313 (= D328), E341 (= E356), H385 (= H401), R386 (= R402), K411 (≠ T428)
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 (= T102), S169 (= S175), S170 (≠ A176), Q171 (= Q177), S197 (≠ Q198), Y200 (≠ S201), D313 (= D328), N336 (≠ E351), K340 (= K355), R344 (= R359), H385 (= H401), R386 (= R402)

1x8rA Epsps liganded with the (s)-phosphonate analog of the tetrahedral reaction intermediate (see paper)
32% identity, 95% coverage: 18:439/445 of query aligns to 12:422/427 of 1x8rA

query
sites
1x8rA

L

V

S

D

G

G

T

T

L

I

R

N

V

L

P

P

G

G

D

S

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

A

A

L

L

I

L

L

L

G

A

A

A

L

L

S

A

V

H

G

G

E

K

T

T

R

V

I

L

S

T

G

N

L

L

E

D

G

S

E

D

D
|
D

V

V

L

R

N

H

T

M

A

L

Q

N

A

A

M

L

R

T

A

A

L

L

G

G

A

V

K

S

V

Y

E

T

R

L

H

S

G

A

D

D

F

R

A

T

W

-

T

R

V

C

H

E

G

I

V

I

G

G

V

N

G

G

-

P

-

L

F

H

A

A

Q

E

P

G

A

A

A

L

T

E

L

L

D

F

F

L

G

G

N
|
N

S

A

G
|
G

T
|
T

G

A

C

M

R

R

L

P

V

L

M

A

G

A

A

A

V

L

A

C

G

L

C

G

P

S

I

N

T

D

A

I

V

V

F

L

D

T

G

G

D

E

A
x
P

S

R

L

M

R

K

S

E

R
|
R

P

P

M

I

R

G

R

H

I

L

L

V

D

D

P

A

L

L

E

R

L

L

I

G

G

G

A

A

K

K

V

I

T

T

A

Y

S

L

A

E

E

Q

G

E

G

N

K

Y

L

P

P

P

L

L

T

R

L

L

Q

Q

G

G

A

G

S

F

N

T

P

G

V

G

P

N

V

V

V

D

Y

V

R

D

T

G

P

S

V

V

A

-

S
|
S

A
x
S

Q
|
Q

I

F

K

L

S

T

A

A

V

L

L

L

L

M

A

T

G

A

L

P

A

L

A

A

P

P

G

E

V

D

T

T

T

V

V

I

-

R

-

I

-

K

-

G

-

D

I

L

E

V

Q
x
S

E

K

A

P

S
x
Y

R

I

D

D

H

I

T

T

E

L

L

N

M

L

L

M

K

K

H

T

F

F

G

G

A

V

E

E

I

I

V

-

T

-

L

-

E

E

G

N

T

Q

H

H

G

Y

R

Q

I

F

A

V

L

V

T

K

-

G

G

G

Q

Q

P

S

E

Y

L

Q

H

S

G

P

A

G

P

T

V

Y

I

L

V

V

P

E

A

G

D

D

P

A

S

S

A

A

A

S

F

Y

P

F

L

L

V

A

A

A

L

A

I

I

V

K

D

G

G

G

S

T

D

-

L

V

V

K

L

V

S

T

D

G

V

I

M

G

T

R

N

N

P

S

L

M

R

Q

T

G

G

D

L

I

-

R

F

F

A

A

-

D

T

V

L

L

R

E

E

K

M

M

G

G

A

A

S

T

I

I

E

-

D

-

V

C

R

W

G

G

D

D

A

D

G

Y

E

I

P

S

M

C

V

T

R

R

L

G

R

E

V

L

R

N

A

A

S

I

K

D

L

M

R

D

G

M

V

N

E

H

V

I

P

P

P

-

E

-

R

-

A

-

P

-

S

-

M

-

I

-

D
|
D

E

A

Y

A

L

M

V

T

L

I

A

A

V

T

A

A

A

L

Y

F

A

A

E

K

G

G

T

T

I

T

M

L

R

R

G

N

L

I

H

Y

E
x
N

L

W

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R

R

L

L

E

F

A

A

T

M

A

A

A

T

M

E

L

L

R

R

V

K

N

V

G

G

V

A

K

E

V

V

E

E

I

E

S

G

D

H

D

D

D

Y

L

I

I

R

V

I

E

-

G

-

R

-

G

-

H

-

V

T

P

P

G

P

G

E

G

K

L

L

-

N

-

F

-

A

-

E

V

I

A

A

T

T

H

Y

M

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

A

F

L

S

V

L

M

V

G

A

L

L

A

-

S

S

D

D

K

T

P

P

V

V

K

T

V

I

D

L

D

D

T

P

A

K

F

C

I

T

A

A

T
x
K

S

T

F

F

P

P

D

D

F

Y

V

F

P

E

L

Q

M

L

C

A

K

R

active site: K22 (= K28), S23 (= S29), D49 (= D55), N94 (= N99), P119 (≠ A124), R124 (= R129), D313 (= D328), E341 (= E356), H385 (= H401), R386 (= R402), K411 (≠ T428)
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 (= G101), T97 (= T102), R124 (= R129), S169 (= S175), S170 (≠ A176), Q171 (= Q177), S197 (≠ Q198), Y200 (≠ S201), D313 (= D328), N336 (≠ E351), K340 (= K355), E341 (= E356), H385 (= H401), K411 (≠ T428)

1g6tA Structure of epsp synthase liganded with shikimate-3-phosphate (see paper)
32% identity, 95% coverage: 18:439/445 of query aligns to 12:422/427 of 1g6tA

query
sites
1g6tA

L

V

S

D

G

G

T

T

L

I

R

N

V

L

P

P

G

G

D

S

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

A

A

L

L

I

L

L

L

G

A

A

A

L

L

S

A

V

H

G

G

E

K

T

T

R

V

I

L

S

T

G

N

L

L

E

D

G

S

E

D

D
|
D

V

V

L

R

N

H

T

M

A

L

Q

N

A

A

M

L

R

T

A

A

L

L

G

G

A

V

K

S

V

Y

E

T

R

L

H

S

G

A

D

D

F

R

A

T

W

-

T

R

V

C

H

E

G

I

V

I

G

G

V

N

G

G

-

P

-

L

F

H

A

A

Q

E

P

G

A

A

A

L

T

E

L

L

D

F

F

L

G

G

N
|
N

S

A

G
|
G

T
|
T

G

A

C

M

R

R

L

P

V

L

M

A

G

A

A

A

V

L

A

C

G

L

C

G

P

S

I

N

T

D

A

I

V

V

F

L

D

T

G

G

D

E

A
x
P

S

R

L

M

R

K

S

E

R
|
R

P

P

M

I

R

G

R

H

I

L

L

V

D

D

P

A

L

L

E

R

L

L

I

G

G

G

A

A

K

K

V

I

T

T

A

Y

S

L

A

E

E

Q

G

E

G

N

K

Y

L

P

P

P

L

L

T

R

L

L

Q

Q

G

G

A

G

S

F

N

T

P

G

V

G

P

N

V

V

V

D

Y

V

R

D

T

G

P

S

V

V

A

-

S
|
S

A
x
S

Q
|
Q

I

F

K

L

S

T

A

A

V

L

L

L

L

M

A

T

G

A

L

P

A

L

A

A

P

P

G

E

V

D

T

T

T

V

V

I

-

R

-

I

-

K

-

G

-

D

I

L

E

V

Q
x
S

E

K

A

P

S
x
Y

R

I

D

D

H

I

T

T

E

L

L

N

M

L

L

M

K

K

H

T

F

F

G

G

A

V

E

E

I

I

V

-

T

-

L

-

E

E

G

N

T

Q

H

H

G

Y

R

Q

I

F

A

V

L

V

T

K

-

G

G

G

Q

Q

P

S

E

Y

L

Q

H

S

G

P

A

G

P

T

V

Y

I

L

V

V

P

E

A

G

D

D

P

A

S

S

A

A

A

S

F

Y

P

F

L

L

V

A

A

A

L

A

I

I

V

K

D

G

G

G

S

T

D

-

L

V

V

K

L

V

S

T

D

G

V

I

M

G

T

R

N

N

P

S

L

M

R

Q

T

G

G

D

L

I

-

R

F

F

A

A

-

D

T

V

L

L

R

E

E

K

M

M

G

G

A

A

S

T

I

I

E

-

D

-

V

C

R

W

G

G

D

D

A

D

G

Y

E

I

P

S

M

C

V

T

R

R

L

G

R

E

V

L

R

N

A

A

S

I

K

D

L

M

R

D

G

M

V

N

E

H

V

I

P

P

P

-

E

-

R

-

A

-

P

-

S

-

M

-

I

-

D
|
D

E

A

Y

A

L

M

V

T

L

I

A

A

V

T

A

A

A

L

Y

F

A

A

E

K

G

G

T

T

I

T

M

L

R

R

G

N

L

I

H

Y

E
x
N

L

W

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R

R

L

L

E

F

A

A

T

M

A

A

A

T

M

E

L

L

R

R

V

K

N

V

G

G

V

A

K

E

V

V

E

E

I

E

S

G

D

H

D

D

D

Y

L

I

I

R

V

I

E

-

G

-

R

-

G

-

H

-

V

T

P

P

G

P

G

E

G

K

L

L

-

N

-

F

-

A

-

E

V

I

A

A

T

T

H

Y

M

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

A

F

L

S

V

L

M

V

G

A

L

L

A

-

S

S

D

D

K

T

P

P

V

V

K

T

V

I

D

L

D

D

T

P

A

K

F

C

I

T

A

A

T
x
K

S

T

F

F

P

P

D

D

F

Y

V

F

P

E

L

Q

M

L

C

A

K

R

active site: K22 (= K28), S23 (= S29), D49 (= D55), N94 (= N99), P119 (≠ A124), R124 (= R129), D313 (= D328), E341 (= E356), H385 (= H401), R386 (= R402), K411 (≠ T428)
binding phosphate ion: K22 (= K28), G96 (= G101), T97 (= T102), R124 (= R129), Q171 (= Q177), E341 (= E356), K411 (≠ T428)
binding shikimate-3-phosphate: K22 (= K28), S23 (= S29), R27 (= R33), T97 (= T102), S169 (= S175), S170 (≠ A176), Q171 (= Q177), S197 (≠ Q198), Y200 (≠ S201), D313 (= D328), N336 (≠ E351), K340 (= K355)

1g6sA Structure of epsp synthase liganded with shikimate-3-phosphate and glyphosate (see paper)
32% identity, 95% coverage: 18:439/445 of query aligns to 12:422/427 of 1g6sA

query
sites
1g6sA

L

V

S

D

G

G

T

T

L

I

R

N

V

L

P

P

G

G

D

S

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

A

A

L

L

I

L

L

L

G

A

A

A

L

L

S

A

V

H

G

G

E

K

T

T

R

V

I

L

S

T

G

N

L

L

E

D

G

S

E

D

D
|
D

V

V

L

R

N

H

T

M

A

L

Q

N

A

A

M

L

R

T

A

A

L

L

G

G

A

V

K

S

V

Y

E

T

R

L

H

S

G

A

D

D

F

R

A

T

W

-

T

R

V

C

H

E

G

I

V

I

G

G

V

N

G

G

-

P

-

L

F

H

A

A

Q

E

P

G

A

A

A

L

T

E

L

L

D

F

F

L

G

G

N
|
N

S

A

G
|
G

T
|
T

G

A

C

M

R

R

L

P

V

L

M

A

G

A

A

A

V

L

A

C

G

L

C

G

P

S

I

N

T

D

A

I

V

V

F

L

D

T

G

G

D

E

A
x
P

S

R

L

M

R

K

S

E

R
|
R

P

P

M

I

R

G

R

H

I

L

L

V

D

D

P

A

L

L

E

R

L

L

I

G

G

G

A

A

K

K

V

I

T

T

A

Y

S

L

A

E

E

Q

G

E

G

N

K

Y

L

P

P

P

L

L

T

R

L

L

Q

Q

G

G

A

G

S

F

N

T

P

G

V

G

P

N

V

V

V

D

Y

V

R

D

T

G

P

S

V

V

A

-

S
|
S

A
x
S

Q
|
Q

I

F

K

L

S

T

A

A

V

L

L

L

L

M

A

T

G

A

L

P

A

L

A

A

P

P

G

E

V

D

T

T

T

V

V

I

-

R

-

I

-

K

-

G

-

D

I

L

E

V

Q
x
S

E

K

A

P

S
x
Y

R

I

D

D

H

I

T

T

E

L

L

N

M

L

L

M

K

K

H

T

F

F

G

G

A

V

E

E

I

I

V

-

T

-

L

-

E

E

G

N

T

Q

H

H

G

Y

R

Q

I

F

A

V

L

V

T

K

-

G

G

G

Q

Q

P

S

E

Y

L

Q

H

S

G

P

A

G

P

T

V

Y

I

L

V

V

P

E

A

G

D

D

P

A

S

S

A

A

A

S

F

Y

P

F

L

L

V

A

A

A

L

A

I

I

V

K

D

G

G

G

S

T

D

-

L

V

V

K

L

V

S

T

D

G

V

I

M

G

T

R

N

N

P

S

L

M

R

Q

T

G

G

D

L

I

-

R

F

F

A

A

-

D

T

V

L

L

R

E

E

K

M

M

G

G

A

A

S

T

I

I

E

-

D

-

V

C

R

W

G

G

D

D

A

D

G

Y

E

I

P

S

M

C

V

T

R

R

L

G

R

E

V

L

R

N

A

A

S

I

K

D

L

M

R

D

G

M

V

N

E

H

V

I

P

P

P

-

E

-

R

-

A

-

P

-

S

-

M

-

I

-

D
|
D

E

A

Y

A

L

M

V

T

L

I

A

A

V

T

A

A

A

L

Y

F

A

A

E

K

G

G

T

T

I

T

M

L

R

R

G

N

L

I

H

Y

E
x
N

L

W

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

L

L

E

F

A

A

T

M

A

A

A

T

M

E

L

L

R

R

V

K

N

V

G

G

V

A

K

E

V

V

E

E

I

E

S

G

D

H

D

D

D

Y

L

I

I

R

V

I

E

-

G

-

R

-

G

-

H

-

V

T

P

P

G

P

G

E

G

K

L

L

-

N

-

F

-

A

-

E

V

I

A

A

T

T

H

Y

M

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

A

F

L

S

V

L

M

V

G

A

L

L

A

-

S

S

D

D

K

T

P

P

V

V

K

T

V

I

D

L

D

D

T

P

A

K

F

C

I

T

A

A

T
x
K

S

T

F

F

P

P

D

D

F

Y

V

F

P

E

L

Q

M

L

C

A

K

R

active site: K22 (= K28), S23 (= S29), D49 (= D55), N94 (= N99), P119 (≠ A124), R124 (= R129), D313 (= D328), E341 (= E356), H385 (= H401), R386 (= R402), K411 (≠ T428)
binding glyphosate: K22 (= K28), G96 (= G101), R124 (= R129), Q171 (= Q177), D313 (= D328), E341 (= E356), R344 (= R359), H385 (= H401), R386 (= R402)
binding shikimate-3-phosphate: K22 (= K28), S23 (= S29), R27 (= R33), T97 (= T102), S169 (= S175), S170 (≠ A176), Q171 (= Q177), S197 (≠ Q198), Y200 (≠ S201), D313 (= D328), N336 (≠ E351), K340 (= K355)

P0A6D3 3-phosphoshikimate 1-carboxyvinyltransferase; 5-enolpyruvylshikimate-3-phosphate synthase; EPSP synthase; EPSPS; EC 2.5.1.19 from Escherichia coli (strain K12) (see 5 papers)
32% identity, 95% coverage: 18:439/445 of query aligns to 12:422/427 of P0A6D3

query
sites
P0A6D3

L

V

S

D

G

G

T

T

L

I

R

N

V

L

P

P

G

G

D

S

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

A

A

L

L

I

L

L

L

G

A

A

A

L

L

S

A

V

H

G

G

E

K

T

T

R

V

I

L

S

T

G

N

L

L

E

D

G

S

E

D

D

D

V

V

L

R

N

H

T

M

A

L

Q

N

A

A

M

L

R

T

A

A

L

L

G

G

A

V

K

S

V

Y

E

T

R

L

H

S

G

A

D

D

F

R

A

T

W

-

T

R

V

C

H

E

G

I

V

I

G

G

V

N

G

G

-

P

-

L

F

H

A

A

Q

E

P

G

A

A

A

L

T

E

L

L

D

F

F

L

G

G

N

N

S

A

G
|
G

T
|
T

G

A

C

M

R

R

L
x
P

V

L

M

A

G

A

A

A

V

L

A

C

G

L

C

G

P

S

I

N

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D

A

I

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V

F

L

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G

G

D

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A

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L

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P

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L

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D

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A

L

L

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R

L

L

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G

G

A

A

K

K

V

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Y

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A

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G

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K

Y

L

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P

P

L

L

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R

L

L

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Q

G

G

A

G

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F

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P

G

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A

-

S
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S

A
x
S

Q
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Q

I

F

K

L

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T

A

A

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L

L

L

L

M

A

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G

A

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A

L

A

A

P

P

G

E

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I

-

R

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I

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K

-

G

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x
S

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K

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S

Y

R

I

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D

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I

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E

L

L

N

M

L

L

M

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K

H

T

F

F

G

G

A

V

E

E

I

I

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-

T

-

L

-

E

E

G

N

T

Q

H

H

G

Y

R

Q

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A

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L

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K

-

G

G

G

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Q

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E

Y

L

Q

H

S

G

P

A

G

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V

Y

I

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V

P

E

A

G

D

D

P

A

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S

A

A

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S

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Y

P

F

L

L

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A

A

A

L

A

I

I

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D

G

G

G

S

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D

-

L

V

V

K

L

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S

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G

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N

N

P

S

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M

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T

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G

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I

-

R

F

F

A

A

-

D

T

V

L

L

R

E

E

K

M

M

G

G

A

A

S

T

I

I

E

-

D

-

V

C

R

W

G

G

D

D

A

D

G

Y

E

I

P

S

M

C

V

T

R

R

L

G

R

E

V

L

R

N

A

A

S

I

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D

L

M

R

D

G

M

V

N

E

H

V

I

P

P

P

-

E

-

R

-

A

-

P

-

S

-

M

-

I

-

D
|
D

E

A

Y

A

L

M

V

T

L

I

A

A

V

T

A

A

A

L

Y

F

A

A

E

K

G

G

T

T

I

T

M

L

R

R

G

N

L

I

H

Y

E
x
N

L

W

R

R

V

V

K
|
K

E

E

S

T

D

D

R

R

L

L

E

F

A

A

T

M

A

A

A

T

M

E

L

L

R

R

V

K

N

V

G

G

V

A

K

E

V

V

E

E

I

E

S

G

D

H

D

D

D

Y

L

I

I

R

V

I

E

-

G

-

R

-

G

-

H

-

V

T

P

P

G

P

G

E

G

K

L

L

-

N

-

F

-

A

-

E

V

I

A

A

T

T

H

Y

M

N

D

D

H

H

R

R

I

M

A

A

M

M

S

C

A

F

L

S

V

L

M

V

G

A

L

L

A

-

S

S

D

D

K

T

P

P

V

V

K

T

V

I

D

L

D

D

T

P

A

K

F
x
C

I

T

A

A

T
x
K

S

T

F

F

P

P

D

D

F

Y

V

F

P

E

L

Q

M

L

C

A

K

R

K22 (= K28) binding 3-phosphoshikimate
S23 (= S29) binding 3-phosphoshikimate
R27 (= R33) binding 3-phosphoshikimate
G96 (= G101) mutation to A: Insensitive to glyphosate with unaltered affinity for its first substrate S3P, but displays a 30-fold lower affinity for its second substrate PEP.
T97 (= T102) mutation to I: This mutant is sensitive to glyphosate and causes a substantial decrease in the affinity for PEP. Is insensitive to glyphosate but maintains high affinity for PEP; when associated with S-101.
P101 (≠ L106) mutation to A: Displays a slight decrease of the affinity binding for both S3P and PEP. Decreases the binding affinity of glyphosate, reducing the potency of this inhibitor.; mutation to G: Displays a slight decrease of the affinity binding for both S3P and PEP. Decreases the binding affinity of glyphosate, reducing the potency of this inhibitor.; mutation to L: Displays a 2-fold lower affinity binding for both S3P and PEP. Decreases the binding affinity of glyphosate, reducing the potency of this inhibitor.; mutation to S: Displays a slight decrease of the affinity binding for both S3P and PEP. Decreases the binding affinity of glyphosate, reducing the potency of this inhibitor. Is insensitive to glyphosate but maintains high affinity for PEP; when associated with I-97.
S169 (= S175) binding 3-phosphoshikimate
S170 (≠ A176) binding 3-phosphoshikimate
Q171 (= Q177) binding 3-phosphoshikimate
S197 (≠ Q198) binding 3-phosphoshikimate
D313 (= D328) binding 3-phosphoshikimate; mutation to A: The enolpyruvyl transfer reaction is halted after formation of the tetrahedral adduct of the substrates.
N336 (≠ E351) binding 3-phosphoshikimate
K340 (= K355) binding 3-phosphoshikimate
C408 (≠ F425) Modified by bromopyruvate
K411 (≠ T428) Modified by bromopyruvate

3fjzA E. Coli epsp synthase (t97i) liganded with s3p and glyphosate (see paper)
31% identity, 95% coverage: 18:439/445 of query aligns to 12:422/427 of 3fjzA

query
sites
3fjzA

L

V

S

D

G

G

T

T

L

I

R

N

V

L

P

P

G

G

D

S

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

A

A

L

L

I

L

L

L

G

A

A

A

L

L

S

A

V

H

G

G

E

K

T

T

R

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L

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G

N

L

L

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G

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E

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D
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D

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V

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H

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A

L

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N

A

A

M

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A

A

L

L

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G

A

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S

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Y

E

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D

F

R

A

T

W

-

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R

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C

H

E

G

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G

G

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G

G

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-

L

F

H

A

A

Q

E

P

G

A

A

A

L

T

E

L

L

D

F

F

L

G

G

N
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N

S

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G
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G

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x
I

G

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R

L

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L

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A

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A

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R

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A

L

L

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G

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A

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K

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A

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K

Y

L

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P

P

L

L

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L

L

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Q

G

G

A

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G

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G

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S

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A

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S
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S

A
x
S

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Q

I

F

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L

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A

A

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L

L

L

L

M

A

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G

A

L

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A

L

A

A

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P

G

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V

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x
S

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Y

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D

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I

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T

E

L

L

N

M

L

L

M

K

K

H

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F

F

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G

A

V

E

E

I

I

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L

-

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E

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H

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L

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G

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D

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S

A

A

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L

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A

A

A

L

A

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D

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G

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-

L

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L

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x
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x
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N

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x
S

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G

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L

I

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F

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A

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M

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G

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A

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D
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D

E

A

Y

A

L

M

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T

L

I

A

A

V

T

A

A

A

L

Y

F

A

A

E

K

G

G

T

T

I

T

M

L

R

R

G

N

L

I

H

Y

E
x
N

L

W

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R

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K
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K

E
|
E

S

T

D

D

R
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R

L

L

E

F

A

A

T

M

A

A

A

T

M

E

L

L

R

R

V

K

N

V

G

G

V

A

K

E

V

V

E

E

I

E

S

G

D

H

D

D

D

Y

L

I

I

R

V

I

E

-

G

-

R

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G

-

H

-

V

T

P

P

G

P

G

E

G

K

L

L

-

N

-

F

-

A

-

E

V

I

A

A

T

T

H

Y

M

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

A

F

L

S

V

L

M

V

G

A

L

L

A

-

S

S

D

D

K

T

P

P

V

V

K

T

V

I

D

L

D

D

T

P

A

K

F

C

I

T

A

A

T
x
K

S

T

F

F

P

P

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D

F

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L

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M

L

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A

K

R

active site: K22 (= K28), S23 (= S29), D49 (= D55), N94 (= N99), P119 (≠ A124), R124 (= R129), D313 (= D328), E341 (= E356), H385 (= H401), R386 (= R402), K411 (≠ T428)
binding N-(phosphonomethyl)glycine: K22 (= K28), G96 (= G101), R124 (= R129), Q171 (= Q177), D313 (= D328), E341 (= E356), R344 (= R359), H385 (= H401), R386 (= R402)
binding shikimate-3-phosphate: K22 (= K28), S23 (= S29), R27 (= R33), I97 (≠ T102), S169 (= S175), S170 (≠ A176), Q171 (= Q177), S197 (≠ Q198), Y200 (≠ S201), D313 (= D328), N336 (≠ E351), K340 (= K355)
binding serine: I265 (≠ V270), G266 (≠ M271), S269 (≠ P274)

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
29% identity, 93% coverage: 18:433/445 of query aligns to 12:417/426 of 3nvsA

query
sites
3nvsA

L

I

S

S

G

G

T

E

L

V

R

N

V

L

P

P

G

G

D

S

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

A

A

L

L

I

L

L

L

G

A

A

A

L

L

S

A

V

S

G

G

E

T

T

T

R

R

I

L

S

T

G

N

L

L

E

D

G

S

E

D

D
|
D

V

I

L

R

N

H

T

M

A

L

Q

N

A

A

M

L

R

T

A

K

L

L

G

G

A

V

K

N

V

Y

E

R

R

L

H

S

G

A

D

D

-

K

F

T

A

T

W

C

T

E

V

V

H

E

G

G

V

L

G

G

V

Q

G

A

G

F

F

H

A

T

Q

T

P

Q

A

P

A

L

T

E

L

L

D

F

F

L

G

G

N
|
N

S

A

G
|
G

T
|
T

G

A

C

M

R

R

L

P

V

L

M

A

G

A

A

A

V

L

A

C

G

L

C

G

P

Q

I

G

T

D

A

Y

V

V

F

L

D

T

G

G

D

E

A
x
P

S

R

L

M

R

K

S
x
E

R
|
R

P

P

M

I

R

G

R
x
H

I

L

L

V

D

D

P

A

L

L

E

R

L
x
Q

I

A

G

G

A

A

K

Q

V

I

T

E

A
x
Y

S

L

A
x
E

E
x
Q

G

E

G

N

K

F

L

P

P

P

L

L

T

R

L

I

Q

Q

G

G

A

T

S

G

N

L

P

Q

V

A

P

G

V

T

V

V

Y

T

R

I

T

D

P

G

V

S

A

I

S
|
S

A
x
S

Q
|
Q

I

F

K

L

S

T

A

A

V

F

L

L

L

M

A

S

G

A

L

P

A

L

A

A

P

Q

G

G

V

K

T

V

T

T

-

I

-

K

V

I

I

V

E

G

Q

E

E

L

A

V

S
|
S

R

K

D

P

H
x
Y

T

I

E

D

L

I

M

T

L

L

-

H

-

I

-

M

K

E

H

Q

F

F

G

G

A

V

E

Q

I

V

V

I

T

N

T

-

L

-

E

-

G

H

T

D

H

Y

G

Q

R

E

R

F

I

V

A

I

L

P

T

A

G

G

Q

Q

P

S

E

Y

L

V

H

S

G

P

A

G

P

Q

V

F

I

L

V

V

P

E

A

G

D

D

P

A

S

S

A
|
A

A

S

F

Y

P

F

L

L

V

A

A

A

L
x
A

I

I

V

-

D

K

G

G

S

G

D

E

L

V

V

K

L

V

S

T

D

G

V

I

M

G

T

K

N

N

P

S

L

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R

Q

T

G

G

D

L

I

-

Q

F

F

A

A

-

D

T

A

L

L

R

E

E

K

M

M

G

G

A

A

S

Q

I

I

E

E

E

W

D

G

D

D

V

-

R

-

G

-

D

-

A

-

G

-

E

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P

-

M

-

V

D

R

Y

L

V

R

I

V

A

R

R

A

R

S

G

K

E

L

L

R

N

G

A

V

V

E

D

V

L

P

D

P

F

E

N

R

H

A

I

P

P

S

-

M

-

I

-

D
|
D

E

A

Y

A

L

M

V

T

L

I

A

A

V

T

A

T

A

A

A

L

Y

F

A

A

E

K

G

G

T

T

I

A

M

I

R

R

G

N

L

V

H

Y

E
x
N

L

W

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

L

L

E

A

A

A

T

M

A

A

A

T

M

E

L

L

R

R

V

K

N

V

G

G

V

A

K

T

V

V

E

E

I

E

S

G

D

E

D

D

D

F

L

I

I

V

V

I

E

-

G

-

R

-

G

-

H

-

V

T

P

P

G

P

G

T

G

K

L

L

V

I

A

H

-

A

-

I

-

D

T

T

H

Y

M

D

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

A

F

L

S

V

L

M

V

G

A

L

L

A

-

S

S

D

D

K

T

P

P

V

V

K

T

V

I

D

N

D

D

T

P

A

K

F

C

I

T

A

S

T
x
K

S

T

F

F

P

P

D

D

F

Y

active site: K22 (= K28), S23 (= S29), D49 (= D55), N94 (= N99), P119 (≠ A124), R124 (= R129), H128 (≠ R133), Q135 (≠ L140), Y142 (≠ A147), E144 (≠ A149), A247 (= A250), A255 (≠ L258), D314 (= D328), E342 (= E356), H386 (= H401), R387 (= R402), K412 (≠ T428)
binding glyphosate: K22 (= K28), G96 (= G101), R124 (= R129), Q172 (= Q177), D314 (= D328), E342 (= E356), R345 (= R359), H386 (= H401), R387 (= R402)
binding magnesium ion: E123 (≠ S128), Q145 (≠ E150)
binding shikimate-3-phosphate: K22 (= K28), S23 (= S29), R27 (= R33), T97 (= T102), S170 (= S175), S171 (≠ A176), Q172 (= Q177), S198 (= S201), Y201 (≠ H204), D314 (= D328), N337 (≠ E351), K341 (= K355)
binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: S23 (= S29), R27 (= R33), Q172 (= Q177), Y201 (≠ H204), D314 (= D328), K341 (= K355)

Query Sequence

>WP_011942628.1 NCBI__GCF_000015165.1:WP_011942628.1
MSAPAAPIPLESRASGPLSGTLRVPGDKSISHRALILGALSVGETRISGLLEGEDVLNTA
QAMRALGAKVERHGDFAWTVHGVGVGGFAQPAATLDFGNSGTGCRLVMGAVAGCPITAVF
DGDASLRSRPMRRILDPLELIGAKVTASAEGGKLPLTLQGASNPVPVVYRTPVASAQIKS
AVLLAGLAAPGVTTVIEQEASRDHTELMLKHFGAEIVTTLEGTHGRRIALTGQPELHGAP
VIVPADPSSAAFPLVAALIVDGSDLVLSDVMTNPLRTGLFATLREMGASIEEDDVRGDAG
EPMVRLRVRASKLRGVEVPPERAPSMIDEYLVLAVAAAYAEGTTIMRGLHELRVKESDRL
EATAAMLRVNGVKVEISDDDLIVEGRGHVPGGGLVATHMDHRIAMSALVMGLASDKPVKV
DDTAFIATSFPDFVPLMCKAGADFA

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