SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_013553296.1 NCBI__GCF_000186245.1:WP_013553296.1 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)

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, 93% coverage: 23:421/430 of query aligns to 20:421/438 of Q83E11

query
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Q83E11

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K21 (= K24) binding phosphoenolpyruvate
S22 (= S25) binding 3-phosphoshikimate
R26 (= R29) binding 3-phosphoshikimate
NSGT 93:96 (≠ NAGT 93:96) Phosphoenolpyruvate
G95 (= G95) binding phosphoenolpyruvate
T96 (= T96) binding phosphoenolpyruvate
R123 (= R123) binding phosphoenolpyruvate
S167 (= S168) binding 3-phosphoshikimate
A168 (= A169) binding 3-phosphoshikimate
Q169 (= Q170) binding 3-phosphoshikimate; binding phosphoenolpyruvate
D315 (= D317) binding 3-phosphoshikimate
K342 (= K344) binding 3-phosphoshikimate
R346 (= R348) binding phosphoenolpyruvate
R387 (= R389) 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, 93% coverage: 23:421/430 of query aligns to 22:423/440 of 3slhD

query
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3slhD

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active site: K23 (= K24), S24 (= S25), D50 (= D51), N95 (= N93), R125 (= R123), D317 (= D317), E345 (= E345), H388 (= H388), R389 (= R389), T415 (= T413)
binding glyphosate: K23 (= K24), G97 (= G95), T98 (= T96), R125 (= R123), Q171 (= Q170), D317 (= D317), E345 (= E345), R348 (= R348), H388 (= H388), R389 (= R389)
binding shikimate-3-phosphate: S24 (= S25), R28 (= R29), S169 (= S168), Q171 (= Q170), R196 (= R195), D317 (= D317), K344 (= K344)
binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: S24 (= S25), R28 (= R29), T98 (= T96), Q171 (= Q170), R196 (= R195), D317 (= D317), K344 (= K344)

4egrA 2.50 angstrom resolution structure of 3-phosphoshikimate 1- carboxyvinyltransferase (aroa) from coxiella burnetii in complex with phosphoenolpyruvate
43% identity, 93% coverage: 23:421/430 of query aligns to 22:419/434 of 4egrA

query
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4egrA

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S

S

F

F

P

P

N

N

F

F

F

V

E

E

I

L

active site: K23 (= K24), S24 (= S25), D50 (= D51), N95 (= N93), R125 (= R123), D313 (= D317), E341 (= E345), H384 (= H388), R385 (= R389), T411 (= T413)
binding phosphoenolpyruvate: K23 (= K24), G97 (= G95), T98 (= T96), R125 (= R123), D313 (= D317), E341 (= E345), R344 (= R348), R385 (= R389)

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)
37% identity, 94% coverage: 23:425/430 of query aligns to 19:424/427 of Q9S400

query
sites
Q9S400

D

D

K

K

S
|
S

I

I

S

S

H

H

R
|
R

C

S

A

I

M

I

F

F

S

G

L

S

F

L

S

A

D

E

R

G

P

E

S

T

T

K

V

V

R

Y

N

D

F

I

L

L

K

R

G

G

E

E

D

D

T

V

L

L

A

S

S

T

L

M

S

Q

I

V

A

F

R

R

Q

D

L

L

G

G

A

V

E

E

V

I

E

E

E

D

-

K

D

D

E

G

A

V

G

I

T

T

L

I

R

Q

I

G

T

V

P

G

P

M

V

A

E

G

L

L

R

K

E

A

P

P

D

Q

D

N

I

A

L

L

D

N

C

M

G

G

N

N

A

S

G

G

T

T

G

S

M

I

R

R

L

L

Y

I

C

S

G

G

L

V

L

L

A

A

G

G

V

A

E

D

G

F

S

E

F

V

V

E

L

M

T

F

G

G

D

D

R

D

Y

S

L

L

R

S

S

K

R

R

P

P

M

M

K

D

R

R

V

V

T

T

G

L

P

P

L

L

Q

K

S

K

I

M

G

G

A

V

K

S

I

I

D

S

G

G

R

Q

E

T

E

E

G

R

N

D

L

L

A

P

P

P

L

L

H

R

I

L

R

K

G

G

G

T

K

K

-

N

L

L

K

R

A

P

F

I

R

H

Y

Y

E

E

S

L

P

P

I

I

D

A

S
|
S

A
|
A

Q
|
Q

V

V

K

K

S

S

A

A

M

L

I

M

L

F

A

A

L

L

R

Q

G

A

D

K

A

G

P

E

S

S

Y

V

Y

I

R

I

E

E

N

K

F

E

L

Y

S

T

R

R

D

N

H

H

T

T

E

E

R

D

M

M

L

L

R

K

G

Q

M

F

G

G

A

G

S

H

I

L

E

S

T

V

D

D

A

G

E

K

G

K

W

I

I

T

V

V

V

Q

K

G

P

P

L

-

T

-

K

Q

P

K

L

L

N

T

P

G

L

Q

D

K

I

V

T

V

V

V

P

P

A

G

D

D

P

I

S

S

A

A

F

A

F

F

F

W

A

L

V

V

A

A

A

G

A

L

I

I

V

A

P

P

G

N

A

S

K

R

V

L

R

V

I

L

P

Q

G

N

V

V

T

G

L

I

N

N

P

E

T

T

R

R

I

T

E

G

A

I

Y

I

K

D

V

V

L

I

E

R

A

A

M

M

G

G

A

G

A

K

V

L

E

E

Y

I

A

T

L

-

R

-

E

-

D

-

R

E

Y

I

E

D

P

P

I

V

G

A

E

K

-

S

-

A

I

T

R

L

V

I

A

V

Y

E

D

S

G

S

R

D

L

L

S

K

A

G

V

T

E

E

V

I

S

G

H

G

R

A

-

L

I

I

A

P

W

R

L

L

I

I

D
|
D

E

E

L

L

P

P

A

I

L

I

A

A

V

L

A

L

M

A

A

T

T

Q

A

A

E

Q

G

G

V

V

S

T

R

V

V

I

R

K

N

D

A

A

A

E

E

E

L

L

R

K

V

V

K
|
K

E

E

S

T

D

D

R

R

I

I

A

Q

T

V

V

V

V

A

T

D

A

A

L

L

K

N

A

S

C

M

G

G

I

A

E

D

A

I

E

T

E

P

Y

T

P

A

D

D

G

G

Y

M

A

I

I

I

R

K

G

G

G

K

T

S

-

A

L

L

R

H

R

G

A

A

V

R

I

V

D

N

S

T

H

F

G

G

D

D

H

H

R

R

I

I

A

G

M

M

S

M

F

T

A

A

I

I

A

A

G

A

L

L

C

V

G

A

-

D

-

G

-

E

M

V

E

E

I

L

E

D

D

R

I

A

D

E

C

A

V

I

A

N

T

T

S

S

F

Y

P

P

N

S

F

F

E

D

I

D

L

L

S

E

N

S

L

L

S21 (= S25) binding 3-phosphoshikimate
R25 (= R29) binding 3-phosphoshikimate
S166 (= S168) binding 3-phosphoshikimate
A167 (= A169) binding 3-phosphoshikimate
Q168 (= Q170) binding 3-phosphoshikimate
D312 (= D317) binding 3-phosphoshikimate
K339 (= K344) binding 3-phosphoshikimate

1rf6A Structural studies of streptococcus pneumoniae epsp synthase in s3p- glp bound state (see paper)
37% identity, 94% coverage: 23:425/430 of query aligns to 19:424/427 of 1rf6A

query
sites
1rf6A

D

D

K
|
K

S
|
S

I

I

S

S

H

H

R
|
R

C

S

A

I

M

I

F

F

S

G

L

S

F

L

S

A

D

E

R

G

P

E

S

T

T

K

V

V

R

Y

N

D

F

I

L

L

K

R

G

G

E

E

D
|
D

T

V

L

L

A

S

S

T

L

M

S

Q

I

V

A

F

R

R

Q

D

L

L

G

G

A

V

E

E

V

I

E

E

E

D

-

K

D

D

E

G

A

V

G

I

T

T

L

V

R

Q

I

G

T

V

P

G

P

M

V

A

E

G

L

L

R

K

E

A

P

P

D

Q

D

N

I

A

L

L

D

N

C

M

G

G

N
|
N

A

S

G
|
G

T
|
T

G

S

M

I

R

R

L

L

Y

I

C

S

G

G

L

V

L

L

A

A

G

G

V

A

E

D

G

F

S

E

F

V

V

E

L

M

T

F

G

G

D

D

R
x
D

Y

S

L

L

R

S

S

K

R
|
R

P

P

M

M

K

D

R

R

V

V

T

T

G

L

P

P

L

L

Q

K

S

K

I

M

G

G

A

V

K

S

I

I

D

S

G

G

R

Q

E

T

E

E

G

R

N

D

L

L

A

P

P

P

L

L

H

R

I

L

R

K

G

G

G

T

K

K

-

N

L

L

K

R

A

P

F

I

R

H

Y

Y

E

E

S

L

P

P

I

I

D

A

S
|
S

A

A

Q
|
Q

V

V

K

K

S

S

A

A

M

L

I

M

L

F

A

A

L

L

R

Q

G

A

D

K

A

G

P

E

S

S

Y

V

Y

I

R

I

E

E

N

K

F

E

L

Y

S

T

R
|
R

D

N

H

H

T

T

E

E

R

D

M

M

L

L

R

Q

G

Q

M

F

G

G

A

G

S

H

I

L

E

S

T

V

D

D

A

G

E

K

G

K

W

I

I

T

V

V

V

Q

K

G

P

P

L

-

T

-

K

Q

P

K

L

L

N

T

P

G

L

Q

D

K

I

V

T

V

V

V

P

P

A

G

D

D

P

I

S

S

A

A

F

A

F

F

F

W

A

L

V

V

A

A

A

G

A

L

I

I

V

A

P

P

G

N

A

S

K

R

V

L

R

V

I

L

P

Q

G

N

V

V

T

G

L

I

N

N

P

E

T

T

R

R

I

T

E

G

A

I

Y

I

K

D

V

V

L

I

E

R

A

A

M

M

G

G

A

G

A

K

V

L

E

E

Y

I

A

T

L

-

R

-

E

-

D

-

R

E

Y

I

E

D

P

P

I

V

G

A

E

K

-

S

-

A

I

T

R

L

V

I

A

V

Y

E

D

S

G

S

R

D

L

L

S

K

A

G

V

T

E

E

V

I

-

C

S

G

H

A

R

L

I

I

A

P

W

R

L

L

I
|
I

D
|
D

E

E

L

L

P

P

A

I

L

I

A

A

V

L

A

L

M

A

A

T

T

Q

A

A

E

Q

G

G

V

V

S

T

R

V

V

I

R

K

N

D

A

A

A

E

E

E

L

L

R

K

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

I

I

A

Q

T

V

V

V

V

A

T

D

A

A

L

L

K

N

A

S

C

M

G

G

I

A

E

D

A

I

E

T

E

P

Y

T

P

A

D

D

G

G

Y

M

A

I

I

I

R

K

G

G

G

K

T

S

-

A

L

L

R

H

R

G

A

A

V

R

I

V

D

N

S

T

H

F

G

G

D

D

H
|
H

R
|
R

I

I

A

G

M

M

S

M

F

T

A

A

I

I

A

A

G

A

L

L

C

V

G

A

-

D

-

G

-

E

M

V

E

E

I

L

E

D

D

R

I

A

D

E

C

A

V

I

A

N

T
|
T

S

S

F

Y

P

P

N

S

F

F

E

D

I

D

L

L

S

E

N

S

L

L

active site: K20 (= K24), S21 (= S25), D47 (= D51), N90 (= N93), D115 (≠ R118), R120 (= R123), D312 (= D317), E340 (= E345), H384 (= H388), R385 (= R389), T412 (= T413)
binding glyphosate: K20 (= K24), G92 (= G95), T93 (= T96), R120 (= R123), Q168 (= Q170), D312 (= D317), E340 (= E345), R343 (= R348), H384 (= H388), R385 (= R389)
binding shikimate-3-phosphate: S21 (= S25), R25 (= R29), S166 (= S168), Q168 (= Q170), R193 (= R195), I311 (= I316), D312 (= D317), K339 (= K344)

1rf4A Structural studies of streptococcus pneumoniae epsp synthase, tetrahedral intermediate bound state (see paper)
37% identity, 94% coverage: 23:425/430 of query aligns to 19:424/427 of 1rf4A

query
sites
1rf4A

D

D

K
|
K

S
|
S

I

I

S

S

H

H

R
|
R

C

S

A

I

M

I

F

F

S

G

L

S

F

L

S

A

D

E

R

G

P

E

S

T

T

K

V

V

R

Y

N

D

F

I

L

L

K

R

G

G

E

E

D
|
D

T

V

L

L

A

S

S

T

L

M

S

Q

I

V

A

F

R

R

Q

D

L

L

G

G

A

V

E

E

V

I

E

E

E

D

-

K

D

D

E

G

A

V

G

I

T

T

L

V

R

Q

I

G

T

V

P

G

P

M

V

A

E

G

L

L

R

K

E

A

P

P

D

Q

D

N

I

A

L

L

D

N

C

M

G

G

N
|
N

A

S

G
|
G

T
|
T

G

S

M

I

R

R

L

L

Y

I

C

S

G

G

L

V

L

L

A

A

G

G

V

A

E

D

G

F

S

E

F

V

V

E

L

M

T

F

G

G

D

D

R
x
D

Y

S

L

L

R

S

S

K

R
|
R

P

P

M

M

K

D

R

R

V

V

T

T

G

L

P

P

L

L

Q

K

S

K

I

M

G

G

A

V

K

S

I

I

D

S

G

G

R

Q

E

T

E

E

G

R

N

D

L

L

A

P

P

P

L

L

H

R

I

L

R

K

G

G

G

T

K

K

-

N

L

L

K

R

A

P

F

I

R

H

Y

Y

E

E

S

L

P

P

I

I

D

A

S
|
S

A
|
A

Q
|
Q

V

V

K

K

S

S

A

A

M

L

I

M

L

F

A

A

L

L

R

Q

G

A

D

K

A

G

P

E

S

S

Y

V

Y

I

R

I

E

E

N

K

F

E

L

Y

S

T

R
|
R

D

N

H

H

T

T

E

E

R

D

M

M

L

L

R

Q

G

Q

M

F

G

G

A

G

S

H

I

L

E

S

T

V

D

D

A

G

E

K

G

K

W

I

I

T

V

V

V

Q

K

G

P

P

L

-

T

-

K

Q

P

K

L

L

N

T

P

G

L

Q

D

K

I

V

T

V

V

V

P

P

A

G

D

D

P

I

S

S

A

A

F

A

F

F

F

W

A

L

V

V

A

A

A

G

A

L

I

I

V

A

P

P

G

N

A

S

K

R

V

L

R

V

I

L

P

Q

G

N

V

V

T

G

L

I

N

N

P

E

T

T

R

R

I

T

E

G

A

I

Y

I

K

D

V

V

L

I

E

R

A

A

M

M

G

G

A

G

A

K

V

L

E

E

Y

I

A

T

L

-

R

-

E

-

D

-

R

E

Y

I

E

D

P

P

I

V

G

A

E

K

-

S

-

A

I

T

R

L

V

I

A

V

Y

E

D

S

G

S

R

D

L

L

S

K

A

G

V

T

E

E

V

I

-

C

S

G

H

A

R

L

I

I

A

P

W

R

L

L

I

I

D
|
D

E

E

L

L

P

P

A

I

L

I

A

A

V

L

A

L

M

A

A

T

T

Q

A

A

E

Q

G

G

V

V

S

T

R

V

V

I

R

K

N

D

A

A

A

E

E

E

L

L

R

K

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

I

I

A

Q

T

V

V

V

V

A

T

D

A

A

L

L

K

N

A

S

C

M

G

G

I

A

E

D

A

I

E

T

E

P

Y

T

P

A

D

D

G

G

Y

M

A

I

I

I

R

K

G

G

G

K

T

S

-

A

L

L

R

H

R

G

A

A

V

R

I

V

D

N

S

T

H

F

G

G

D

D

H
|
H

R
|
R

I

I

A

G

M

M

S

M

F

T

A

A

I

I

A

A

G

A

L

L

C

V

G

A

-

D

-

G

-

E

M

V

E

E

I

L

E

D

D

R

I

A

D

E

C

A

V

I

A

N

T
|
T

S

S

F

Y

P

P

N

S

F

F

E

D

I

D

L

L

S

E

N

S

L

L

active site: K20 (= K24), S21 (= S25), D47 (= D51), N90 (= N93), D115 (≠ R118), R120 (= R123), D312 (= D317), E340 (= E345), H384 (= H388), R385 (= R389), T412 (= T413)
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 (= K24), S21 (= S25), R25 (= R29), G92 (= G95), T93 (= T96), R120 (= R123), S166 (= S168), A167 (= A169), Q168 (= Q170), R193 (= R195), D312 (= D317), K339 (= K344), E340 (= E345), R343 (= R348), H384 (= H388), R385 (= R389)

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)
38% identity, 94% coverage: 20:425/430 of query aligns to 24:443/455 of Q9R4E4

query
sites
Q9R4E4

I

I

A

P

P

G

D

D

K

K

S
|
S

I

I

S

S

H

H

R
|
R

C

S

A

F

M

M

F

F

S

G

L

G

F

L

S

A

D

S

R

G

P

E

S

T

T

R

V

I

R

T

N

G

F

L

L

L

K

E

G

G

E

E

D

D

T

V

L

I

A

N

S

T

L

G

S

K

I

A

A

M

R

Q

Q

A

L

M

G

G

A

A

E

R

V

I

-

R

E

K

E

E

D

G

E

D

A

T

G

W

T

I

L

I

R

D

I

G

T

V

P

G

P

N

V

G

E

G

L

L

R

L

E

A

P

P

D

E

D

A

I

P

L

L

D

D

C

F

G

G

N

N

A

A

G
x
A

T

T

G

G

M

C

R

R

L

L

Y

T

C

M

G

G

L

L

L

V

A

G

G

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V

Y

E

D

G

F

S

D

F

S

V

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L

F

T

I

G

G

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D

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A

Y

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L

L

R

T

S

K

R

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P

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M

K

G

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R

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V

T

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G

N

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P

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L

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I

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G

G

A

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K

Q

I

V

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K

G

-

R

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E

E

E

D

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G

N

D

L

R

A

L

P

P

L

V

H

T

I

L

R

R

G

G

G

P

K

K

L

T

K

P

A

T

-

P

F

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R

T

Y

Y

E

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P

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D

A

S
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S

A
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A

Q
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Q

V

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K

K

S

S

A

A

M

V

I

L

L

L

A

A

A

G

L

L

R

N

G

T

D

P

A

G

P

I

S

T

Y

T

Y

V

R

I

E

E

N

P

F

I

L

M

S

T

R

R

D

D

H

H

T

T

E

E

R

K

M

M

L

L

R

Q

G

G

M

F

G

G

A

A

-

N

-

L

S

T

I

V

E

E

T

T

D

D

A

A

E

D

G

G

W

V

I

R

V

T

V

I

K

R

P

L

L

E

T

G

K

R

-

G

P

K

L

L

N

T

P

G

L

Q

D

V

I

I

T

D

V

V

P

P

A

G

D

D

P

P

S

S

A

T

F

A

F

F

F

P

A

L

V

V

A

A

A

L

I

L

V

V

P

P

G

G

A

S

K

D

V

V

R

T

I

I

P

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N

V

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L

M

N

N

P

P

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R

I

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G

A

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L

L

E

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A

E

M

M

G

G

A

A

A

D

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E

E

Y

V

A

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-

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A

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G

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A

E

D

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-

Y

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G

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L

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A

G

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T

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E

-

D

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R

I

A

A

P

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S

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I

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D
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D

E

E

L

Y

P

P

A

I

L

L

A

A

V

V

A

A

M

A

A

A

T

F

A

A

E

E

G

G

V

A

S

T

R

V

V

M

R

N

N

G

A

L

A

E

E

E

L

L

R

R

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V

K
|
K

E

E

S

S

D

D

R

R

I

L

A

S

T

A

V

V

V

A

T

N

A

G

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L

K

K

A

L

C

N

G

G

I

V

E

D

A

C

E

D

E

E

Y

G

P

E

D

T

G

S

Y

L

A

V

I

V

R

R

G

G

-

R

-

P

-

D

-

G

-

K

-

G

-

L

G

G

T

N

L

A

R

S

R

G

A

A

V

A

I

V

D

A

S

T

H

H

G

L

D

D

H

H

R

R

I

I

A

A

M

M

S

S

F

F

A

L

I

V

A

M

G

G

L

L

L

V

C

S

G

E

-

N

-

P

M

V

E

T

I

V

E

D

D

D

I

A

D

T

C

M

V

I

A

A

T

T

S

S

F

F

P

P

N

E

F

F

F

M

E

D

I

L

L

M

S

A

N

G

L

L

S29 (= S25) binding 3-phosphoshikimate
R33 (= R29) binding 3-phosphoshikimate
A100 (≠ G95) mutation to G: Confers sensitivity to glyphosate allowing glyphosate to bind in its extended, inhibitory conformation.
S173 (= S168) binding 3-phosphoshikimate
A174 (= A169) binding 3-phosphoshikimate
Q175 (= Q170) binding 3-phosphoshikimate
D326 (= D317) binding 3-phosphoshikimate
K353 (= K344) binding 3-phosphoshikimate

2pqcA Cp4 epsps liganded with (r)-phosphonate tetrahedral reaction intermediate analog (see paper)
38% identity, 94% coverage: 20:425/430 of query aligns to 19:438/445 of 2pqcA

query
sites
2pqcA

I

I

A

P

P

G

D

D

K
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K

S
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S

I

I

S

S

H

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R
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A

F

M

M

F

F

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G

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G

F

L

S

A

D

S

R

G

P

E

S

T

T

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V

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R

T

N

G

F

L

L

L

K

E

G

G

E

E

D
|
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T

V

L

I

A

N

S

T

L

G

S

K

I

A

A

M

R

Q

Q

A

L

M

G

G

A

A

E

R

V

I

-

R

E

K

E

E

D

G

E

D

A

T

G

W

T

I

L

I

R

D

I

G

T

V

P

G

P

N

V

G

E

G

L

L

R

L

E

A

P

P

D

E

D

A

I

P

L

L

D

D

C

F

G

G

N
|
N

A

A

G

A

T
|
T

G

G

M

C

R

R

L

L

Y

T

C

M

G

G

L

L

L

V

A

G

G

V

V

Y

E

D

G

F

S

D

F

S

V

T

L

F

T

I

G

G

D

D

R

A

Y

S

L

L

R

T

S

K

R
|
R

P

P

M

M

K

G

R

R

V

V

T

L

G

N

P

P

L

L

Q

R

S

E

I

M

G

G

A

V

K

Q

I

V

D

K

G

-

R

S

E

E

E

D

G

G

N

D

L

R

A

L

P

P

L

V

H

T

I

L

R

R

G

G

G

P

K

K

L

T

K

P

A

T

-

P

F

I

R

T

Y

Y

E

R

S

V

P

P

I

M

D

A

S
|
S

A

A

Q
|
Q

V

V

K

K

S

S

A

A

M

V

I

L

L

L

A

A

A

G

L

L

R

N

G

T

D

P

A

G

P

I

S

T

Y

T

Y

V

R

I

E

E

N

P

F

I

L

M

S

T

R

R

D

D

H

H

T

T

E

E

R

K

M

M

L

L

R

Q

G

G

M

F

G

G

A

A

-

N

-

L

S

T

I

V

E

E

T

T

D

D

A

A

E

D

G

G

W

V

I

R

V

T

V

I

K

R

P

L

L

E

T

G

K

R

-

G

P

K

L

L

N

T

P

G

L

Q

D

V

I

I

T

D

V

V

P

P

A

G

D

D

P

P

S

S

A

T

F

A

F

F

F

P

A

L

V

V

A

A

A

L

I

L

V

V

P

P

G

G

A

S

K

D

V

V

R

T

I

I

P

L

G

N

V

V

T

L

L

M

N

N

P

P

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T

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R

I

T

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G

A

L

Y

I

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L

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T

L

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A

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M

G

G

A

A

A

D

V

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E

E

Y

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A

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-

P

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A

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G

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D

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A

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R

V

V

A

-

Y

R

D

S

G

S

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L

L

S

K

A

G

V

V

E

T

V

V

S

P

H

E

-

D

R

R

I

A

A

P

W

S

L

M

I

I

D
|
D

E

E

L

Y

P

P

A

I

L

L

A

A

V

V

A

A

M

A

A

A

T

F

A

A

E

E

G

G

V

A

S

T

R

V

V

M

R

N

N

G

A

L

A

E

E

E

L

L

R

R

V

V

K
|
K

E
|
E

S

S

D

D

R
|
R

I

L

A

S

T

A

V

V

V

A

T

N

A

G

L

L

K

K

A

L

C

N

G

G

I

V

E

D

A

C

E

D

E

E

Y

G

P

E

D

T

G

S

Y

L

A

V

I

V

R

R

G

G

-

R

-

P

-

D

-

G

-

K

-

G

-

L

G

G

T

N

L

A

R

S

R

G

A

A

V

A

I

V

D

A

S

T

H

H

G

L

D

D

H
|
H

R
|
R

I

I

A

A

M

M

S

S

F

F

A

L

I

V

A

M

G

G

L

L

L

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C

S

G

E

-

N

-

P

M

V

E

T

I

V

E

D

D

D

I

A

D

T

C

M

V

I

A

A

T
|
T

S

S

F

F

P

P

N

E

F

F

F

M

E

D

I

L

L

M

S

A

N

G

L

L

active site: K23 (= K24), S24 (= S25), D50 (= D51), N93 (= N93), R123 (= R123), D321 (= D317), E349 (= E345), H399 (= H388), R400 (= R389), T426 (= T413)
binding [3r-[3a,4a,5b(r*)]]-5-(1-carboxy-1-phosphonoethoxy)-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid: K23 (= K24), S24 (= S25), R28 (= R29), T96 (= T96), R123 (= R123), S168 (= S168), Q170 (= Q170), D321 (= D317), K348 (= K344), E349 (= E345), R352 (= R348), R400 (= R389)

2pqbA Cp4 epsps liganded with (r)-difluoromethyl tetrahedral intermediate analog (see paper)
38% identity, 94% coverage: 20:425/430 of query aligns to 19:438/445 of 2pqbA

query
sites
2pqbA

I

I

A

P

P

G

D

D

K
|
K

S
|
S

I

I

S

S

H

H

R
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R

C

S

A

F

M

M

F

F

S

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L

G

F

L

S

A

D

S

R

G

P

E

S

T

T

R

V

I

R

T

N

G

F

L

L

L

K

E

G

G

E

E

D
|
D

T

V

L

I

A

N

S

T

L

G

S

K

I

A

A

M

R

Q

Q

A

L

M

G

G

A

A

E

R

V

I

-

R

E

K

E

E

D

G

E

D

A

T

G

W

T

I

L

I

R

D

I

G

T

V

P

G

P

N

V

G

E

G

L

L

R

L

E

A

P

P

D

E

D

A

I

P

L

L

D

D

C

F

G

G

N
|
N

A

A

G
x
A

T
|
T

G

G

M

C

R

R

L

L

Y

T

C

M

G

G

L

L

L

V

A

G

G

V

V

Y

E

D

G

F

S

D

F

S

V

T

L

F

T

I

G

G

D

D

R

A

Y

S

L

L

R

T

S

K

R
|
R

P

P

M

M

K

G

R

R

V

V

T

L

G

N

P

P

L

L

Q

R

S

E

I

M

G

G

A

V

K

Q

I

V

D

K

G

-

R

S

E

E

E

D

G

G

N

D

L

R

A

L

P

P

L

V

H

T

I

L

R

R

G

G

G

P

K

K

L

T

K

P

A

T

-

P

F

I

R

T

Y

Y

E

R

S

V

P

P

I

M

D

A

S
|
S

A

A

Q
|
Q

V

V

K

K

S

S

A

A

M

V

I

L

L

L

A

A

A

G

L

L

R

N

G

T

D

P

A

G

P

I

S

T

Y

T

Y

V

R

I

E

E

N

P

F

I

L

M

S

T

R

R

D

D

H

H

T

T

E

E

R

K

M

M

L

L

R

Q

G

G

M

F

G

G

A

A

-

N

-

L

S

T

I

V

E

E

T

T

D

D

A

A

E

D

G

G

W

V

I

R

V

T

V

I

K

R

P

L

L

E

T

G

K

R

-

G

P

K

L

L

N

T

P

G

L

Q

D

V

I

I

T

D

V

V

P

P

A

G

D

D

P

P

S

S

A

T

F

A

F

F

F

P

A

L

V

V

A

A

A

L

I

L

V

V

P

P

G

G

A

S

K

D

V

V

R

T

I

I

P

L

G

N

V

V

T

L

L

M

N

N

P

P

T

T

R

R

I

T

E

G

A

L

Y

I

K

L

V

T

L

L

E

Q

A

E

M

M

G

G

A

A

A

D

V

I

E

E

Y

V

A

I

L

N

-

P

R

R

E

L

D

A

R

G

Y

G

E

E

P

D

I

V

G

A

E

D

I

L

R

R

V

V

A

-

Y

R

D

S

G

S

R

T

L

L

S

K

A

G

V

V

E

T

V

V

S

P

H

E

-

D

R

R

I

A

A

P

W

S

L

M

I

I

D
|
D

E

E

L

Y

P

P

A

I

L

L

A

A

V

V

A

A

M

A

A

A

T

F

A

A

E

E

G

G

V

A

S

T

R

V

V

M

R

N

N

G

A

L

A

E

E

E

L

L

R

R

V

V

K
|
K

E
|
E

S

S

D

D

R
|
R

I

L

A

S

T

A

V

V

V

A

T

N

A

G

L

L

K

K

A

L

C

N

G

G

I

V

E

D

A

C

E

D

E

E

Y

G

P

E

D

T

G

S

Y

L

A

V

I

V

R

R

G

G

-

R

-

P

-

D

-

G

-

K

-

G

-

L

G

G

T

N

L

A

R

S

R

G

A

A

V

A

I

V

D

A

S

T

H

H

G

L

D

D

H
|
H

R
|
R

I

I

A

A

M

M

S

S

F

F

A

L

I

V

A

M

G

G

L

L

L

V

C

S

G

E

-

N

-

P

M

V

E

T

I

V

E

D

D

D

I

A

D

T

C

M

V

I

A

A

T
|
T

S

S

F

F

P

P

N

E

F

F

F

M

E

D

I

L

L

M

S

A

N

G

L

L

active site: K23 (= K24), S24 (= S25), D50 (= D51), N93 (= N93), R123 (= R123), D321 (= D317), E349 (= E345), H399 (= H388), R400 (= R389), T426 (= T413)
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 (= K24), S24 (= S25), R28 (= R29), A95 (≠ G95), T96 (= T96), R123 (= R123), S168 (= S168), Q170 (= Q170), D321 (= D317), K348 (= K344), E349 (= E345), R352 (= R348), R400 (= R389)

2ggaA Cp4 epsp synthase liganded with s3p and glyphosate (see paper)
38% identity, 94% coverage: 20:425/430 of query aligns to 19:438/445 of 2ggaA

query
sites
2ggaA

I

I

A

P

P

G

D

D

K
|
K

S
|
S

I

I

S

S

H

H

R
|
R

C

S

A

F

M

M

F

F

S

G

L

G

F

L

S

A

D

S

R

G

P

E

S

T

T

R

V

I

R

T

N

G

F

L

L

L

K

E

G

G

E

E

D
|
D

T

V

L

I

A

N

S

T

L

G

S

K

I

A

A

M

R

Q

Q

A

L

M

G

G

A

A

E

R

V

I

-

R

E

K

E

E

D

G

E

D

A

T

G

W

T

I

L

I

R

D

I

G

T

V

P

G

P

N

V

G

E

G

L

L

R

L

E

A

P

P

D

E

D

A

I

P

L

L

D

D

C

F

G

G

N
|
N

A
|
A

G
x
A

T
|
T

G

G

M

C

R

R

L

L

Y

T

C

M

G

G

L

L

L

V

A

G

G

V

V

Y

E

D

G

F

S

D

F

S

V

T

L

F

T

I

G

G

D

D

R

A

Y

S

L

L

R

T

S

K

R
|
R

P

P

M

M

K

G

R

R

V

V

T

L

G

N

P

P

L

L

Q

R

S

E

I

M

G

G

A

V

K

Q

I

V

D

K

G

-

R

S

E

E

E

D

G

G

N

D

L

R

A

L

P

P

L

V

H

T

I

L

R

R

G

G

G

P

K

K

L

T

K

P

A

T

-

P

F

I

R

T

Y

Y

E

R

S

V

P

P

I

M

D

A

S
|
S

A
|
A

Q
|
Q

V

V

K

K

S

S

A

A

M

V

I

L

L

L

A

A

A

G

L

L

R

N

G

T

D

P

A

G

P

I

S

T

Y

T

Y

V

R

I

E

E

N

P

F

I

L

M

S

T

R
|
R

D

D

H

H

T

T

E

E

R

K

M

M

L

L

R

Q

G

G

M

F

G

G

A

A

-

N

-

L

S

T

I

V

E

E

T

T

D

D

A

A

E

D

G

G

W

V

I

R

V

T

V

I

K

R

P

L

L

E

T

G

K

R

-

G

P

K

L

L

N

T

P

G

L

Q

D

V

I

I

T

D

V

V

P

P

A

G

D

D

P

P

S

S

A

T

F

A

F

F

F

P

A

L

V

V

A

A

A

L

I

L

V

V

P

P

G

G

A

S

K

D

V

V

R

T

I

I

P

L

G

N

V

V

T

L

L

M

N

N

P

P

T

T

R

R

I

T

E

G

A

L

Y

I

K

L

V

T

L

L

E

Q

A

E

M

M

G

G

A

A

A

D

V

I

E

E

Y

V

A

I

L

N

-

P

R

R

E

L

D

A

R

G

Y

G

E

E

P

D

I

V

G

A

E

D

I

L

R

R

V

V

A

-

Y

R

D

S

G

S

R

T

L

L

S

K

A

G

V

V

E

T

V

V

S

P

H

E

-

D

R

R

I

A

A

P

W

S

L

M

I

I

D
|
D

E

E

L

Y

P

P

A

I

L

L

A

A

V

V

A

A

M

A

A

A

T

F

A

A

E

E

G

G

V

A

S

T

R

V

V

M

R

N

N

G

A

L

A

E

E

E

L

L

R

R

V

V

K
|
K

E
|
E

S

S

D

D

R
|
R

I

L

A

S

T

A

V

V

V

A

T

N

A

G

L

L

K

K

A

L

C

N

G

G

I

V

E

D

A

C

E

D

E

E

Y

G

P

E

D

T

G

S

Y

L

A

V

I

V

R

R

G

G

-

R

-

P

-

D

-

G

-

K

-

G

-

L

G

G

T

N

L

A

R

S

R

G

A

A

V

A

I

V

D

A

S

T

H

H

G

L

D

D

H
|
H

R
|
R

I

I

A

A

M

M

S

S

F

F

A

L

I

V

A

M

G

G

L

L

L

V

C

S

G

E

-

N

-

P

M

V

E

T

I

V

E

D

D

D

I

A

D

T

C

M

V

I

A

A

T
|
T

S

S

F

F

P

P

N

E

F

F

F

M

E

D

I

L

L

M

S

A

N

G

L

L

active site: K23 (= K24), S24 (= S25), D50 (= D51), N93 (= N93), R123 (= R123), D321 (= D317), E349 (= E345), H399 (= H388), R400 (= R389), T426 (= T413)
binding glyphosate: K23 (= K24), A94 (= A94), A95 (≠ G95), T96 (= T96), R123 (= R123), D321 (= D317), E349 (= E345), R352 (= R348), R400 (= R389)
binding shikimate-3-phosphate: S24 (= S25), R28 (= R29), S168 (= S168), A169 (= A169), Q170 (= Q170), R195 (= R195), D321 (= D317), K348 (= K344)

2gg6A Cp4 epsp synthase liganded with s3p (see paper)
38% identity, 94% coverage: 20:425/430 of query aligns to 19:438/445 of 2gg6A

query
sites
2gg6A

I

I

A

P

P

G

D

D

K
|
K

S
|
S

I

I

S

S

H

H

R
|
R

C

S

A

F

M

M

F

F

S

G

L

G

F

L

S

A

D

S

R

G

P

E

S

T

T

R

V

I

R

T

N

G

F

L

L

L

K

E

G

G

E

E

D
|
D

T

V

L

I

A

N

S

T

L

G

S

K

I

A

A

M

R

Q

Q

A

L

M

G

G

A

A

E

R

V

I

-

R

E

K

E

E

D

G

E

D

A

T

G

W

T

I

L

I

R

D

I

G

T

V

P

G

P

N

V

G

E

G

L

L

R

L

E

A

P

P

D

E

D

A

I

P

L

L

D

D

C

F

G

G

N
|
N

A

A

G

A

T
|
T

G

G

M

C

R

R

L

L

Y

T

C

M

G

G

L

L

L

V

A

G

G

V

V

Y

E

D

G

F

S

D

F

S

V

T

L

F

T

I

G

G

D

D

R

A

Y

S

L

L

R

T

S

K

R
|
R

P

P

M

M

K

G

R

R

V

V

T

L

G

N

P

P

L

L

Q

R

S

E

I

M

G

G

A

V

K

Q

I

V

D

K

G

-

R

S

E

E

E

D

G

G

N

D

L

R

A

L

P

P

L

V

H

T

I

L

R

R

G

G

G

P

K

K

L

T

K

P

A

T

-

P

F

I

R

T

Y

Y

E

R

S

V

P

P

I

M

D

A

S
|
S

A

A

Q
|
Q

V

V

K

K

S

S

A

A

M

V

I

L

L

L

A

A

A

G

L

L

R

N

G

T

D

P

A

G

P

I

S

T

Y

T

Y

V

R

I

E

E

N

P

F

I

L

M

S

T

R

R

D

D

H

H

T

T

E

E

R

K

M

M

L

L

R

Q

G

G

M

F

G

G

A

A

-

N

-

L

S

T

I

V

E

E

T

T

D

D

A

A

E

D

G

G

W

V

I

R

V

T

V

I

K

R

P

L

L

E

T

G

K

R

-

G

P

K

L

L

N

T

P

G

L

Q

D

V

I

I

T

D

V

V

P

P

A

G

D

D

P

P

S

S

A

T

F

A

F

F

F

P

A

L

V

V

A

A

A

L

I

L

V

V

P

P

G

G

A

S

K

D

V

V

R

T

I

I

P

L

G

N

V

V

T

L

L

M

N

N

P

P

T

T

R

R

I

T

E

G

A

L

Y

I

K

L

V

T

L

L

E

Q

A

E

M

M

G

G

A

A

A

D

V

I

E

E

Y

V

A

I

L

N

-

P

R

R

E

L

D

A

R

G

Y

G

E

E

P

D

I

V

G

A

E

D

I

L

R

R

V

V

A

-

Y

R

D

S

G

S

R

T

L

L

S

K

A

G

V

V

E

T

V

V

S

P

H

E

-

D

R

R

I

A

A

P

W

S

L

M

I

I

D
|
D

E

E

L

Y

P

P

A

I

L

L

A

A

V

V

A

A

M

A

A

A

T

F

A

A

E

E

G

G

V

A

S

T

R

V

V

M

R

N

N

G

A

L

A

E

E

E

L

L

R

R

V

V

K
|
K

E
|
E

S

S

D

D

R

R

I

L

A

S

T

A

V

V

V

A

T

N

A

G

L

L

K

K

A

L

C

N

G

G

I

V

E

D

A

C

E

D

E

E

Y

G

P

E

D

T

G

S

Y

L

A

V

I

V

R

R

G

G

-

R

-

P

-

D

-

G

-

K

-

G

-

L

G

G

T

N

L

A

R

S

R

G

A

A

V

A

I

V

D

A

S

T

H

H

G

L

D

D

H
|
H

R
|
R

I

I

A

A

M

M

S

S

F

F

A

L

I

V

A

M

G

G

L

L

L

V

C

S

G

E

-

N

-

P

M

V

E

T

I

V

E

D

D

D

I

A

D

T

C

M

V

I

A

A

T
|
T

S

S

F

F

P

P

N

E

F

F

F

M

E

D

I

L

L

M

S

A

N

G

L

L

active site: K23 (= K24), S24 (= S25), D50 (= D51), N93 (= N93), R123 (= R123), D321 (= D317), E349 (= E345), H399 (= H388), R400 (= R389), T426 (= T413)
binding shikimate-3-phosphate: S24 (= S25), R28 (= R29), T96 (= T96), S168 (= S168), Q170 (= Q170), D321 (= D317), K348 (= K344)

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, 94% coverage: 24:426/430 of query aligns to 22:425/426 of 3nvsA

query
sites
3nvsA

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

C

A

A

L

M

L

F

L

S

A

L

A

F

L

S

A

D

S

R

G

P

T

S

T

T

R

V

L

R

T

N

N

F

L

L

L

K

D

G

S

E

D

D
|
D

T

I

L

R

A

H

S

M

L

L

S

N

I

A

A

L

R

T

Q

K

L

L

G

G

A

V

E

N

V

Y

E

R

-

L

-

S

-

A

-

D

-

K

-

T

-

C

-

E

-

V

E

E

D

G

E

L

A

G

G

Q

T

A

L

F

R

H

I

T

T

T

P

Q

P

P

V

L

E

E

L

L

R

F

E

-

P

-

D

-

I

-

L

-

D

-

C

L

G

G

N
|
N

A

A

G
|
G

T
|
T

G

A

M

M

R

R

L

P

Y

L

C

A

G

A

L

A

L

L

A

C

G

L

V

G

E

Q

G

G

S

D

F

Y

V

V

L

L

T

T

G

G

D

E

R
x
P

Y

R

L

M

R

K

S
x
E

R
|
R

P

P

M

I

K

G

R
x
H

V

L

T

V

G

D

P

A

L

L

Q

R

S
x
Q

I

A

G

G

A

A

K

Q

I

I

D

E

G
x
Y

R

L

E
|
E

E
x
Q

G

E

N

N

L

F

A

P

P

P

L

L

H

R

I

I

R

Q

G

G

G

T

K

G

L

L

K

Q

A

A

F

G

R

T

Y

V

E

T

S

-

P

-

I

I

D

D

-

G

-

S

-

I

S
|
S

A
x
S

Q
|
Q

V

F

K

L

S

T

A

A

M

F

I

L

L

M

A

S

A

A

-

P

-

L

L

A

R

Q

G

G

D

K

A

V

P

T

S

I

Y

K

Y

I

R

V

E

G

N

E

F

L

L

V

S
|
S

R

K

-

P

-
x
Y

-

I

D

D

H

I

T

T

E

L

R

H

M

I

L

M

R

E

G

Q

M

F

G

G

A

V

S

Q

I

V

E

I

T

N

D

H

A

D

E

Y

G

Q

W

E

I

F

V

V

V

I

K

P

P

A

L

G

T

Q

K

S

P

Y

L

V

N

S

P

P

L

G

D

Q

I

F

T

L

V

V

P

E

A

G

D

D

P

A

S

S

A
|
A

F

S

F

Y

F

F

A

L

V

A

A

A

A
|
A

I

I

V

-

P

K

G

G

A

G

K

E

V

V

R

K

I

V

P

T

G

G

V

I

T

G

L

K

N

N

P

S

T

I

R

Q

-

G

-

D

I

I

E

Q

A

F

Y

A

K

D

V

A

L

L

E

E

A

K

M

M

G

G

A

A

A

Q

V

I

E

E

Y

W

A

G

L

-

R

-

E

-

D

D

R

D

Y

Y

E

-

P

-

I

-

G

-

E

-

I

-

R

V

V

I

A

A

Y

R

D

R

G

G

R

E

L

L

S

N

A

A

V

V

E

D

V

L

S

D

H

-

R

-

I

-

A

-

W

-

L

-

I

F

D

N

E

H

L

I

P

P

A
x
D

L

A

A

A

V

M

A

T

M

I

A

A

T

T

-

T

-

A

-

L

-

F

A

A

E

K

G

G

V

T

S

T

R

A

V

I

R

R

N

N

A

V

A

Y

E
x
N

L

W

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

I

L

A

A

T

A

V

M

V

A

T

T

A

E

L

L

K

R

A

K

C

V

G

G

I

A

E

T

A

V

E

E

Y

G

P

E

D

D

G

F

Y

I

A

V

I

I

R

T

G

P

T

T

-

K

L

L

R

I

R

H

A

A

V

A

I

I

D

D

S

T

H

Y

G

D

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

A

S

I

L

A

V

G

A

L

L

L

S

-

D

C

T

G

P

M

V

E

T

I

I

E

N

D

D

I

P

D

K

C

C

V

T

A

S

T
x
K

S

T

F

F

P

P

N

D

F

Y

F

F

E

D

I

K

L

F

S

A

N

Q

L

L

T

S

active site: K22 (= K24), S23 (= S25), D49 (= D51), N94 (= N93), P119 (≠ R118), R124 (= R123), H128 (≠ R127), Q135 (≠ S134), Y142 (≠ G141), E144 (= E143), A247 (= A240), A255 (= A248), D314 (≠ A321), E342 (= E345), H386 (= H388), R387 (= R389), K412 (≠ T413)
binding glyphosate: K22 (= K24), G96 (= G95), R124 (= R123), Q172 (= Q170), D314 (≠ A321), E342 (= E345), R345 (= R348), H386 (= H388), R387 (= R389)
binding magnesium ion: E123 (≠ S122), Q145 (≠ E144)
binding shikimate-3-phosphate: K22 (= K24), S23 (= S25), R27 (= R29), T97 (= T96), S170 (= S168), S171 (≠ A169), Q172 (= Q170), S198 (= S194), Y201 (vs. gap), D314 (≠ A321), N337 (≠ E340), K341 (= K344)
binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: S23 (= S25), R27 (= R29), Q172 (= Q170), Y201 (vs. gap), D314 (≠ A321), K341 (= K344)

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)
29% identity, 94% coverage: 24:426/430 of query aligns to 22:425/426 of Q9KRB0

query
sites
Q9KRB0

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

C

A

A

L

M

L

F

L

S

A

L

A

F

L

S

A

D

S

R

G

P

T

S

T

T

R

V

L

R

T

N

N

F

L

L

L

K

D

G

S

E

D

D

D

T

I

L

R

A

H

S

M

L

L

S

N

I

A

A

L

R

T

Q

K

L

L

G

G

A

V

E

N

V

Y

E

R

-

L

-

S

-

A

-

D

-

K

-

T

-

C

-

E

-

V

E

E

D

G

E

L

A

G

G

Q

T

A

L

F

R

H

I

T

T

T

P

Q

P

P

V

L

E

E

L

L

R

F

E

-

P

-

D

-

I

-

L

-

D

-

C

L

G

G

N

N

A

A

G

G

T

T

G

A

M

M

R

R

L

P

Y

L

C

A

G

A

L

A

L

L

A

C

G

L

V

G

E

Q

G

G

S

D

F

Y

V

V

L

L

T

T

G

G

D

E

R

P

Y

R

L

M

R

K

S

E

R

R

P

P

M

I

K

G

R

H

V

L

T

V

G

D

P

A

L

L

Q

R

S

Q

I

A

G

G

A

A

K

Q

I

I

D

E

G

Y

R

L

E

E

E

Q

G

E

N

N

L

F

A

P

P

P

L

L

H

R

I

I

R

Q

G

G

G

T

K

G

L

L

K

Q

A

A

F

G

R

T

Y

V

E

T

S

-

P

-

I

I

D

D

-

G

-

S

-

I

S
|
S

A
x
S

Q

Q

V

F

K

L

S

T

A

A

M

F

I

L

L

M

A

S

A

A

-

P

-

L

L

A

R

Q

G

G

D

K

A

V

P

T

S

I

Y

K

Y

I

R

V

E

G

N

E

F

L

L

V

S
|
S

R

K

-

P

-

Y

-

I

D

D

H

I

T

T

E

L

R

H

M

I

L

M

R

E

G

Q

M

F

G

G

A

V

S

Q

I

V

E

I

T

N

D

H

A

D

E

Y

G

Q

W

E

I

F

V

V

V

I

K

P

P

A

L

G

T

Q

K

S

P

Y

L

V

N

S

P

P

L

G

D

Q

I

F

T

L

V

V

P

E

A

G

D

D

P

A

S

S

A

A

F

S

F

Y

F

F

A

L

V

A

A

A

I

I

V

-

P

K

G

G

A

G

K

E

V

V

R

K

I

V

P

T

G

G

V

I

T

G

L

K

N

N

P

S

T

I

R

Q

-

G

-

D

I

I

E

Q

A

F

Y

A

K

D

V

A

L

L

E

E

A

K

M

M

G

G

A

A

A

Q

V

I

E

E

Y

W

A

G

L

-

R

-

E

-

D

D

R

D

Y

Y

E

-

P

-

I

-

G

-

E

-

I

-

R

V

V

I

A

A

Y

R

D

R

G

G

R

E

L

L

S

N

A

A

V

V

E

D

V

L

S

D

H

-

R

-

I

-

A

-

W

-

L

-

I

F

D

N

E

H

L

I

P

P

A
x
D

L

A

A

A

V

M

A

T

M

I

A

A

T

T

-

T

-

A

-

L

-

F

A

A

E

K

G

G

V

T

S

T

R

A

V

I

R

R

N

N

A

V

A

Y

E
x
N

L

W

R

R

V

V

K
|
K

E

E

S

T

D

D

R

R

I

L

A

A

T

A

V

M

V

A

T

T

A

E

L

L

K

R

A

K

C

V

G

G

I

A

E

T

A

V

E

E

Y

G

P

E

D

D

G

F

Y

I

A

V

I

I

R

T

G

P

T

T

-

K

L

L

R

I

R

H

A

A

V

A

I

I

D

D

S

T

H

Y

G

D

D

D

H

H

R

R

I

M

A

A

M

M

S

C

F

F

A

S

I

L

A

V

G

A

L

L

L

S

-

D

C

T

G

P

M

V

E

T

I

I

E

N

D

D

I

P

D

K

C

C

V

T

A

S

T

K

S

T

F

F

P

P

N

D

F

Y

F

F

E

D

I

K

L

F

S

A

N

Q

L

L

T

S

K22 (= K24) binding 3-phosphoshikimate
S23 (= S25) binding 3-phosphoshikimate
R27 (= R29) binding 3-phosphoshikimate
S170 (= S168) binding 3-phosphoshikimate
S171 (≠ A169) binding 3-phosphoshikimate
S198 (= S194) binding 3-phosphoshikimate
D314 (≠ A321) binding 3-phosphoshikimate
N337 (≠ E340) binding 3-phosphoshikimate
K341 (= K344) binding 3-phosphoshikimate

7tm5B Crystal structure of shikimate-3-phosphate bound 3-phosphoshikimate 1- carboxyvinyltransferase from klebsiella pneumoniae
29% identity, 94% coverage: 24:428/430 of query aligns to 22:426/427 of 7tm5B

query
sites
7tm5B

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

C

A

A

L

M

L

F

L

S

A

L

A

F

L

S

A

D

R

R

G

P

T

S

T

T

V

V

L

R

T

N

N

F

L

L

L

K

D

G

S

E

D

D

D

T

V

-

R

-

H

-

M

-

L

-

N

-

A

L

L

A

S

S

A

L

L

S

G

I

V

A

Q

R

Y

Q

T

L

L

G

S

A

A

E

D

V

R

E

T

E

R

D

C

E

E

-

V

-

T

-

G

-

N

A

G

G

G

T

P

L

L

R

R

I

S

T

A

P

A

V

L

E

E

L

L

R

F

E

-

P

-

D

-

I

-

L

-

D

-

C

L

G

G

N

N

A

A

G

G

T

T

G

A

M

M

R

R

L

P

Y

L

C

A

G

A

L

A

L

L

A

C

G

L

V

G

E

S

G

N

S

D

F

I

V

V

L

L

T

T

G

G

D

E

R

P

Y

R

L

M

R

K

S

E

R

R

P

P

M

I

K

G

R

H

V

L

T

V

G

D

P

A

L

L

Q

R

S

Q

I

G

G

G

A

A

K

Q

I

I

D

D

G

C

R

L

E

E

E

Q

G

E

N

N

L

Y

A

P

P

P

L

L

H

R

I

L

R

R

G

G

K

F

L

Q

K

G

A

G

F

N

R

V

Y

E

E

V

S

D

P

G

I

S

D

V

S
|
S

A
x
S

Q
|
Q

V

F

K

L

S

T

A

A

M

L

I

L

L

M

A

T

A

A

L

P

R

L

G

A

-

P

-

Q

D

D

A

T

P

V

S

I

Y

V

Y

I

R

K

E

G

N

D

F

L

L

V

S
|
S

R

K

-

P

-
x
Y

-

I

D

D

H

I

T

T

E

L

R

H

M

L

L

M

R

K

G

T

M

F

G

G

A

V

S

E

I

V

E

D

T

N

D

Q

A

S

E

Y

G

Q

W

R

I

F

V

V

K

R

P

G

L

K

T

Q

K

Q

P

Y

L

Q

N

S

P

P

L

G

D

D

I

Y

T

L

V

V

P

E

A

G

D

D

P

A

S

S

A

A

F

S

F

Y

F

F

A

L

V

A

A

A

A

G

A

A

I

I

V

-

P

K

G

G

A

G

K

T

V

V

R

K

I

V

P

T

G

G

V

I

T

G

L

R

N

N

P

S

T

V

R

Q

-

G

-

D

I

I

E

R

A

F

Y

A

K

D

V

V

L

L

E

E

A

K

M

M

G

G

A

A

A

T

V

V

E

T

Y

W

A

G

L

-

R

-

E

-

D

-

R

-

Y

-

E

-

P

-

I

-

G

D

E

D

I

F

R

I

V

A

A

C

Y

T

D

H

G

G

R

E

L

L

S

K

A

A

V

V

E

D

V

M

S

D

H

-

R

-

I

-

A

-

W

-

L

-

I

M

D

N

E

H

L

I

P

P

A
x
D

L

A

A

A

V

M

A

T

M

I

A

A

T

T

-

A

-

L

-

F

A

A

E

Q

G

G

V

T

S

T

R

T

V

L

R

R

N

N

A

I

A

Y

E
x
N

L

W

R

R

V

V

K
|
K

E

E

S

T

D

D

R

R

I

L

A

F

T

A

V

M

V

A

T

T

A

E

L

L

K

R

A

K

C

V

G

G

I

A

E

E

A

V

E

E

Y

G

P

E

D

D

G

Y

Y

I

A

R

I

I

R

T

-

P

G

P

G

A

T

K

L

L

R

K

R

Y

A

A

V

E

I

I

D

G

S

T

H

Y

G

N

D

D

H

H

R

R

I

M

A

A

M

M

S

C

F

F

A

S

I

L

A

V

G

A

L

L

L

S

-

D

C

T

G

P

M

V

E

T

I

I

E

L

D

D

I

P

D

K

C

C

V

T

A

A

T

K

S

T

F

F

P

P

N

D

F

Y

F

F

E

E

I

Q

L

L

S

A

N

R

L

I

T

S

E

T

V

L

binding shikimate-3-phosphate: K22 (= K24), S23 (= S25), R27 (= R29), S169 (= S168), S170 (≠ A169), Q171 (= Q170), S197 (= S194), Y200 (vs. gap), D313 (≠ A321), N336 (≠ E340), K340 (= K344)

7tm6A Crystal structure of shikimate-3-phosphate and glyphosate bound 3- phosphoshikimate 1-carboxyvinyltransferase from klebsiella pneumoniae
29% identity, 94% coverage: 24:428/430 of query aligns to 21:425/426 of 7tm6A

query
sites
7tm6A

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

C

A

A

L

M

L

F

L

S

A

L

A

F

L

S

A

D

R

R

G

P

T

S

T

T

V

V

L

R

T

N

N

F

L

L

L

K

D

G

S

E

D

D

D

T

V

-

R

-

H

-

M

-

L

-

N

-

A

L

L

A

S

S

A

L

L

S

G

I

V

A

Q

R

Y

Q

T

L

L

G

S

A

A

E

D

V

R

E

T

E

R

D

C

E

E

-

V

-

T

-

G

-

N

A

G

G

G

T

P

L

L

R

R

I

S

T

A

P

A

V

L

E

E

L

L

R

F

E

-

P

-

D

-

I

-

L

-

D

-

C

L

G

G

N

N

A

A

G
|
G

T
|
T

G

A

M

M

R

R

L

P

Y

L

C

A

G

A

L

A

L

L

A

C

G

L

V

G

E

S

G

N

S

D

F

I

V

V

L

L

T

T

G

G

D

E

R

P

Y

R

L

M

R

K

S

E

R
|
R

P

P

M

I

K

G

R

H

V

L

T

V

G

D

P

A

L

L

Q

R

S

Q

I

G

G

G

A

A

K

Q

I

I

D

D

G

C

R

L

E

E

E

Q

G

E

N

N

L

Y

A

P

P

P

L

L

H

R

I

L

R

R

G

G

K

F

L

Q

K

G

A

G

F

N

R

V

Y

E

E

V

S

D

P

G

I

S

D

V

S
|
S

A
x
S

Q
|
Q

V

F

K

L

S

T

A

A

M

L

I

L

L

M

A

T

A

A

L

P

R

L

G

A

-

P

-

Q

D

D

A

T

P

V

S

I

Y

V

Y

I

R

K

E

G

N

D

F

L

L

V

S
|
S

R

K

-

P

-
x
Y

-

I

D

D

H

I

T

T

E

L

R

H

M

L

L

M

R

K

G

T

M

F

G

G

A

V

S

E

I

V

E

D

T

N

D

Q

A

S

E

Y

G

Q

W

R

I

F

V

V

K

R

P

G

L

K

T

Q

K

Q

P

Y

L

Q

N

S

P

P

L

G

D

D

I

Y

T

L

V

V

P

E

A

G

D

D

P

A

S

S

A

A

F

S

F

Y

F

F

A

L

V

A

A

A

A

G

A

A

I

I

V

-

P

K

G

G

A

G

K

T

V

V

R

K

I

V

P

T

G

G

V

I

T

G

L

R

N

N

P

S

T

V

R

Q

-

G

-

D

I

I

E

R

A

F

Y

A

K

D

V

V

L

L

E

E

A

K

M

M

G

G

A

A

A

T

V

V

E

T

Y

W

A

G

L

-

R

-

E

-

D

-

R

-

Y

-

E

-

P

-

I

-

G

D

E

D

I

F

R

I

V

A

A

C

Y

T

D

H

G

G

R

E

L

L

S

K

A

A

V

V

E

D

V

M

S

D

H

-

R

-

I

-

A

-

W

-

L

-

I

M

D

N

E

H

L

I

P

P

A
x
D

L

A

A

A

V

M

A

T

M

I

A

A

T

T

-

A

-

L

-

F

A

A

E

Q

G

G

V

T

S

T

R

T

V

L

R

R

N

N

A

I

A

Y

E
x
N

L

W

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

I

L

A

F

T

A

V

M

V

A

T

T

A

E

L

L

K

R

A

K

C

V

G

G

I

A

E

E

A

V

E

E

Y

G

P

E

D

D

G

Y

Y

I

A

R

I

I

R

T

-

P

G

P

G

A

T

K

L

L

R

K

R

Y

A

A

V

E

I

I

D

G

S

T

H

Y

G

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

A

S

I

L

A

V

G

A

L

L

L

S

-

D

C

T

G

P

M

V

E

T

I

I

E

L

D

D

I

P

D

K

C

C

V

T

A

A

T

K

S

T

F

F

P

P

N

D

F

Y

F

F

E

E

I

Q

L

L

S

A

N

R

L

I

T

S

E

T

V

L

binding glyphosate: K21 (= K24), G95 (= G95), R123 (= R123), Q170 (= Q170), D312 (≠ A321), E340 (= E345), R343 (= R348), H384 (= H388), R385 (= R389)
binding shikimate-3-phosphate: S22 (= S25), R26 (= R29), T96 (= T96), S168 (= S168), S169 (≠ A169), Q170 (= Q170), S196 (= S194), Y199 (vs. gap), D312 (≠ A321), N335 (≠ E340), K339 (= K344)

P11043 3-phosphoshikimate 1-carboxyvinyltransferase, chloroplastic; 5-enolpyruvylshikimate-3-phosphate synthase; EPSP synthase; EC 2.5.1.19 from Petunia hybrida (Petunia) (see paper)
29% identity, 97% coverage: 11:427/430 of query aligns to 80:515/516 of P11043

query
sites
P11043

Q

Q

P

P

F

I

D

K

T

E

V

I

L

S

D

G

T

T

I

V

A

K

-

L

-

P

P

G

D

S

K

K

S

S

I

L

S

S

H

N

R

R

C

I

A

L

M

L

F

L

S

A

L

A

F

L

S

S

D

E

R

G

P

T

S

T

T

V

V

V

R

D

N

N

F

L

L

L

K

S

G

S

E

D

D

D

T

I

L

H

A

Y

S

M

L

L

S

G

I

A

A

L

R

K

Q

T

L

L

G

G

A

L

E

H

V

V

E

E

D

D

E

S

A

A

G

N

T

Q

L

R

R

A

I

V

T

V

P

E

-

G

-

C

-

G

-

L

-

F

P

P

V

V

E

G

L

K

R

E

E

S

P

K

D

E

I

I

-

Q

L

L

D

F

C

L

G

G

N

N

A

A

G
|
G

T

T

G

A

M

M

R

R

L

P

Y

L

C

T

G

A

-

A

-

V

L

T

L

V

A

A

G

G

V

G

E

N

G

S

S

R

F

Y

V

V

L

L

T

D

G

G

D

V

R

P

Y

R

L

M

R

R

S

E

R

R

P

P

M

I

K

S

R

D

V

L

T

V

G

D

P

G

L

L

Q

K

S

Q

I

L

G

G

A

A

K

E

I

V

D

D

G

C

R

F

E

L

E

G

G

T

N

K

L

C

A

P

P

P

L

V

H

R

I

I

R

V

-

S

-

K

-

G

-

L

-

P

G

G

K

K

L

V

K

K

A

-

F

-

R

-

Y

L

E

S

S

G

P

S

I

I

D

S

S

S

A

Q

-

Y

Q

L

V

T

K

A

S

L

A

L

M

M

I

A

L

A

A

P

A

L

L

A

R

L

G

G

D

D

A

V

P

E

S

I

Y

E

Y

I

R

I

E

D

N

K

F

L

L

I

S

S

R

V

D

P

H

Y

T

V

E

E

R

M

M

T

L

L

R

K

G

L

M

M

-

E

-

R

-

F

G

G

A

I

S

S

I

V

E

E

T

-

D

H

A

S

E

S

G

S

W

W

-

D

-

R

I

F

V

F

V

V

K

R

P

G

L

G

T

Q

K

K

P

Y

L

K

N

S

P

P

L

G

D

K

I

A

T

F

V

V

P

E

A

G

D

D

P

A

S

S

A

A

F

S

F

Y

F

F

A

-

V

L

A

A

A

G

A

A

I

A

V

V

P

T

G

G

A

G

K

T

V

I

R

T

I

V

P

E

G

G

V

C

T

G

L

T

N

N

P

S

T

L

R

Q

-

G

-

D

I

V

E

K

A

F

Y

A

K

E

V

V

L

L

E

E

A

K

M

M

G

G

A

A

A

E

V

V

E

T

Y

W

A

T

L

-

R

-

E

E

D

N

R

S

Y

V

E

T

P

V

I

K

G

G

E

P

I

P

R

R

V

-

A

S

Y

S

D

S

G

G

R

R

-

K

-

H

L

L

S

R

A

A

V

I

E

D

V

V

S

N

H

-

R

-

I

-

A

-

W

-

L

-

I

M

D

N

E

K

L

M

P

P

A

D

L

V

A

A

V

M

A

T

M

L

A

A

T

V

-

V

-

A

-

L

-

Y

A

A

E

D

G

G

V

P

S

T

R

A

V

I

R

R

N

D

A

V

A

A

E

S

L

W

R

R

V

V

K

K

E

E

S

T

D

E

R

R

I

M

A

I

T

A

V

I

V

C

T

T

A

E

L

L

K

R

A

K

C

L

G

G

I

A

E

T

A

V

E

E

Y

G

P

P

D

D

G

-

Y

Y

A

C

I

I

R

I

G

T

G

P

T

P

L

E

R

K

R

L

A

N

V

V

-

T

-

D

I

I

D

D

S

T

H

Y

G

D

D

D

H

H

R

R

I

M

A

A

M

M

S

A

F

F

A

S

I

L

A

A

G

A

L

-

C

C

G

A

-

D

-

V

-

P

M

V

E

T

I

I

E

N

D

D

I

P

D

G

C

C

V

T

A

R

T

K

S

T

F

F

P

P

N

N

F

Y

F

F

E

D

I

V

L

L

S

Q

N

Q

L

Y

T

S

E

K

G173 (= G95) mutation to A: This mutant becomes resistant to glyphosate due to a lower affinity. Shows a slight reduction in EPSP synthase activity.

2pq9A E. Coli epsps liganded with (r)-difluoromethyl tetrahedral reaction intermediate analog (see paper)
29% identity, 97% coverage: 11:427/430 of query aligns to 7:425/427 of 2pq9A

query
sites
2pq9A

Q

Q

P

P

F

I

D

A

T

R

V

V

L

D

D

G

T

T

I

I

A

N

-

L

-

P

P

G

D

S

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

C

A

A

L

M

L

F

L

S

A

L

A

F

L

S

A

D

H

R

G

P

K

S

T

T

V

V

L

R

T

N

N

F

L

L

L

K

D

G

S

E

D

D
|
D

T

V

-

R

-

H

-

M

-

L

-

N

-

A

L

L

A

T

S

A

L

L

S

G

I

V

A

S

R

Y

Q

T

L

L

G

S

A

A

E

D

V

R

E

T

E

R

D

C

E

E

-

I

-

G

-

N

A

G

G

G

T

P

L

L

R

H

I

A

T

E

P

G

P

A

V

L

E

E

L

L

R

F

E

-

P

-

D

-

I

-

L

-

D

-

C

L

G

G

N
|
N

A

A

G
|
G

T
|
T

G

A

M

M

R

R

L

P

Y

L

C

A

G

A

L

A

L

L

A

C

G

L

V

G

E

S

G

N

S

D

F

I

V

V

L

L

T

T

G

G

D

E

R
x
P

Y

R

L

M

R

K

S

E

R
|
R

P

P

M

I

K

G

R

H

V

L

T

V

G

D

P

A

L

L

Q

R

S

L

I

G

G

G

A

A

K

K

I

I

D

T

G

Y

R

L

E

E

E

Q

G

E

N

N

L

Y

A

P

P

P

L

L

H

R

I

L

R

Q

G

G

K

F

L

T

K

G

A

G

F

N

R

V

Y

D

E

V

S

D

P

G

I

S

D

V

S
|
S

A
x
S

Q
|
Q

V

F

K

L

S

T

A

A

M

L

I

L

L

M

A

T

A

A

L

P

R

L

G

A

-

P

-

E

D

D

A

T

P

V

S

I

Y

R

Y

I

R

K

E

G

N

D

F

L

L

V

S
|
S

R

K

-

P

-
x
Y

-

I

D

D

H

I

T

T

E

L

R

N

M

L

L

M

R

K

G

T

M

F

G

G

A

V

S

E

I

I

E

E

T

N

D

Q

A

H

E

Y

G

Q

W

Q

I

F

V

V

K

K

P

G

L

G

T

Q

K

S

P

Y

L

Q

N

S

P

P

L

G

D

T

I

Y

T

L

V

V

P

E

A

G

D

D

P

A

S

S

A

A

F

S

F

Y

F

F

A

L

V

A

A

A

I

I

V

-

P

K

G

G

A

G

K

T

V

V

R

K

I

V

P

T

G

G

V

I

T

G

L

R

N

N

P

S

T

M

R

Q

-

G

-

D

I

I

E

R

A

F

Y

A

K

D

V

V

L

L

E

E

A

K

M

M

G

G

A

A

A

T

V

I

E

C

Y

W

A

G

L

-

R

-

E

-

D

D

R

D

Y

Y

E

-

P

-

I

I

G

S

E

C

I

T

R

R

V

-

A

-

Y

-

D

-

G

G

R

E

L

L

S

N

A

A

V

I

E

D

V

M

S

D

H

-

R

-

I

-

A

-

W

-

L

-

I

M

D

N

E

H

L

I

P

P

A
x
D

L

A

A

A

V

M

A

T

M

I

A

A

T

T

-

A

-

L

-

F

A

A

E

K

G

G

V

T

S

T

R

T

V

L

R

R

N

N

A

I

A

Y

E
x
N

L

W

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

I

L

A

F

T

A

V

M

V

A

T

T

A

E

L

L

K

R

A

K

C

V

G

G

I

A

E

E

A

V

E

E

Y

G

P

H

D

D

G

Y

Y

I

A

R

I

I

R

T

-

P

G

P

G

E

T

K

L

L

R

N

R

F

A

A

V

E

I

I

D

A

S

T

H

Y

G

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

A

S

I

L

A

V

G

A

L

L

L

S

-

D

C

T

G

P

M

V

E

T

I

I

E

L

D

D

I

P

D

K

C

C

V

T

A

A

T
x
K

S

T

F

F

P

P

N

D

F

Y

F

F

E

E

I

Q

L

L

S

A

N

R

L

I

T

S

E

Q

active site: K22 (= K24), S23 (= S25), D49 (= D51), N94 (= N93), P119 (≠ R118), R124 (= R123), D313 (≠ A321), E341 (= E345), H385 (= H388), R386 (= R389), K411 (≠ T413)
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 (= K24), S23 (= S25), R27 (= R29), G96 (= G95), T97 (= T96), R124 (= R123), S169 (= S168), S170 (≠ A169), Q171 (= Q170), S197 (= S194), Y200 (vs. gap), D313 (≠ A321), N336 (≠ E340), K340 (= K344), R344 (= R348), H385 (= H388), R386 (= R389), K411 (≠ T413)

2aa9A Epsp synthase liganded with shikimate (see paper)
29% identity, 97% coverage: 11:427/430 of query aligns to 7:425/427 of 2aa9A

query
sites
2aa9A

Q

Q

P

P

F

I

D

A

T

R

V

V

L

D

D

G

T

T

I

I

A

N

-

L

-

P

P

G

D

S

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

C

A

A

L

M

L

F

L

S

A

L

A

F

L

S

A

D

H

R

G

P

K

S

T

T

V

V

L

R

T

N

N

F

L

L

L

K

D

G

S

E

D

D
|
D

T

V

-

R

-

H

-

M

-

L

-

N

-

A

L

L

A

T

S

A

L

L

S

G

I

V

A

S

R

Y

Q

T

L

L

G

S

A

A

E

D

V

R

E

T

E

R

D

C

E

E

-

I

-

G

-

N

A

G

G

G

T

P

L

L

R

H

I

A

T

E

P

G

P

A

V

L

E

E

L

L

R

F

E

-

P

-

D

-

I

-

L

-

D

-

C

L

G

G

N
|
N

A

A

G

G

T
|
T

G

A

M

M

R

R

L

P

Y

L

C

A

G

A

L

A

L

L

A

C

G

L

V

G

E

S

G

N

S

D

F

I

V

V

L

L

T

T

G

G

D

E

R
x
P

Y

R

L

M

R

K

S

E

R
|
R

P

P

M

I

K

G

R

H

V

L

T

V

G

D

P

A

L

L

Q

R

S

L

I

G

G

G

A

A

K

K

I

I

D

T

G

Y

R

L

E

E

E

Q

G

E

N

N

L

Y

A

P

P

P

L

L

H

R

I

L

R

Q

G

G

K

F

L

T

K

G

A

G

F

N

R

V

Y

D

E

V

S

D

P

G

I

S

D

V

S

S

A

S

Q
|
Q

V

F

K

L

S

T

A

A

M

L

I

L

L

M

A

T

A

A

L

P

R

L

G

A

-

P

-

E

D

D

A

T

P

V

S

I

Y

R

Y

I

R

K

E

G

N

D

F

L

L

V

S

S

R

K

-

P

-
x
Y

-

I

D

D

H

I

T

T

E

L

R

N

M

L

L

M

R

K

G

T

M

F

G

G

A

V

S

E

I

I

E

E

T

N

D

Q

A

H

E

Y

G

Q

W

Q

I

F

V

V

K

K

P

G

L

G

T

Q

K

S

P

Y

L

Q

N

S

P

P

L

G

D

T

I

Y

T

L

V

V

P

E

A

G

D

D

P

A

S

S

A

A

F

S

F

Y

F

F

A

L

V

A

A

A

I

I

V

-

P

K

G

G

A

G

K

T

V

V

R

K

I

V

P

T

G

G

V

I

T

G

L

R

N

N

P

S

T

M

R

Q

-

G

-

D

I

I

E

R

A

F

Y

A

K

D

V

V

L

L

E

E

A

K

M

M

G

G

A

A

A

T

V

I

E

C

Y

W

A

G

L

-

R

-

E

-

D

D

R

D

Y

Y

E

-

P

-

I

I

G

S

E

C

I

T

R

R

V

-

A

-

Y

-

D

-

G

G

R

E

L

L

S

N

A

A

V

I

E

D

V

M

S

D

H

-

R

-

I

-

A

-

W

-

L

-

I

M

D

N

E

H

L

I

P

P

A
x
D

L

A

A

A

V

M

A

T

M

I

A

A

T

T

-

A

-

L

-

F

A

A

E

K

G

G

V

T

S

T

R

T

V

L

R

R

N

N

A

I

A

Y

E

N

L

W

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R

R

I

L

A

F

T

A

V

M

V

A

T

T

A

E

L

L

K

R

A

K

C

V

G

G

I

A

E

E

A

V

E

E

Y

G

P

H

D

D

G

Y

Y

I

A

R

I

I

R

T

-

P

G

P

G

E

T

K

L

L

R

N

R

F

A

A

V

E

I

I

D

A

S

T

H

Y

G

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

A

S

I

L

A

V

G

A

L

L

L

S

-

D

C

T

G

P

M

V

E

T

I

I

E

L

D

D

I

P

D

K

C

C

V

T

A

A

T
x
K

S

T

F

F

P

P

N

D

F

Y

F

F

E

E

I

Q

L

L

S

A

N

R

L

I

T

S

E

Q

active site: K22 (= K24), S23 (= S25), D49 (= D51), N94 (= N93), P119 (≠ R118), R124 (= R123), D313 (≠ A321), E341 (= E345), H385 (= H388), R386 (= R389), K411 (≠ T413)
binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: K22 (= K24), S23 (= S25), R27 (= R29), T97 (= T96), Q171 (= Q170), Y200 (vs. gap), D313 (≠ A321), K340 (= K344)

1x8tA Epsps liganded with the (r)-phosphonate analog of the tetrahedral reaction intermediate (see paper)
29% identity, 97% coverage: 11:427/430 of query aligns to 7:425/427 of 1x8tA

query
sites
1x8tA

Q

Q

P

P

F

I

D

A

T

R

V

V

L

D

D

G

T

T

I

I

A

N

-

L

-

P

P

G

D

S

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

C

A

A

L

M

L

F

L

S

A

L

A

F

L

S

A

D

H

R

G

P

K

S

T

T

V

V

L

R

T

N

N

F

L

L

L

K

D

G

S

E

D

D
|
D

T

V

-

R

-

H

-

M

-

L

-

N

-

A

L

L

A

T

S

A

L

L

S

G

I

V

A

S

R

Y

Q

T

L

L

G

S

A

A

E

D

V

R

E

T

E

R

D

C

E

E

-

I

-

G

-

N

A

G

G

G

T

P

L

L

R

H

I

A

T

E

P

G

P

A

V

L

E

E

L

L

R

F

E

-

P

-

D

-

I

-

L

-

D

-

C

L

G

G

N
|
N

A

A

G

G

T
|
T

G

A

M

M

R

R

L

P

Y

L

C

A

G

A

L

A

L

L

A

C

G

L

V

G

E

S

G

N

S

D

F

I

V

V

L

L

T

T

G

G

D

E

R
x
P

Y

R

L

M

R

K

S

E

R
|
R

P

P

M

I

K

G

R

H

V

L

T

V

G

D

P

A

L

L

Q

R

S

L

I

G

G

G

A

A

K

K

I

I

D

T

G

Y

R

L

E

E

E

Q

G

E

N

N

L

Y

A

P

P

P

L

L

H

R

I

L

R

Q

G

G

K

F

L

T

K

G

A

G

F

N

R

V

Y

D

E

V

S

D

P

G

I

S

D

V

S
|
S

A
x
S

Q
|
Q

V

F

K

L

S

T

A

A

M

L

I

L

L

M

A

T

A

A

L

P

R

L

G

A

-

P

-

E

D

D

A

T

P

V

S

I

Y

R

Y

I

R

K

E

G

N

D

F

L

L

V

S
|
S

R

K

-

P

-
x
Y

-

I

D

D

H

I

T

T

E

L

R

N

M

L

L

M

R

K

G

T

M

F

G

G

A

V

S

E

I

I

E

E

T

N

D

Q

A

H

E

Y

G

Q

W

Q

I

F

V

V

K

K

P

G

L

G

T

Q

K

S

P

Y

L

Q

N

S

P

P

L

G

D

T

I

Y

T

L

V

V

P

E

A

G

D

D

P

A

S

S

A

A

F

S

F

Y

F

F

A

L

V

A

A

A

I

I

V

-

P

K

G

G

A

G

K

T

V

V

R

K

I

V

P

T

G

G

V

I

T

G

L

R

N

N

P

S

T

M

R

Q

-

G

-

D

I

I

E

R

A

F

Y

A

K

D

V

V

L

L

E

E

A

K

M

M

G

G

A

A

A

T

V

I

E

C

Y

W

A

G

L

-

R

-

E

-

D

D

R

D

Y

Y

E

-

P

-

I

I

G

S

E

C

I

T

R

R

V

-

A

-

Y

-

D

-

G

G

R

E

L

L

S

N

A

A

V

I

E

D

V

M

S

D

H

-

R

-

I

-

A

-

W

-

L

-

I

M

D

N

E

H

L

I

P

P

A
x
D

L

A

A

A

V

M

A

T

M

I

A

A

T

T

-

A

-

L

-

F

A

A

E

K

G

G

V

T

S

T

R

T

V

L

R

R

N

N

A

I

A

Y

E
x
N

L

W

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

I

L

A

F

T

A

V

M

V

A

T

T

A

E

L

L

K

R

A

K

C

V

G

G

I

A

E

E

A

V

E

E

Y

G

P

H

D

D

G

Y

Y

I

A

R

I

I

R

T

-

P

G

P

G

E

T

K

L

L

R

N

R

F

A

A

V

E

I

I

D

A

S

T

H

Y

G

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

A

S

I

L

A

V

G

A

L

L

L

S

-

D

C

T

G

P

M

V

E

T

I

I

E

L

D

D

I

P

D

K

C

C

V

T

A

A

T
x
K

S

T

F

F

P

P

N

D

F

Y

F

F

E

E

I

Q

L

L

S

A

N

R

L

I

T

S

E

Q

active site: K22 (= K24), S23 (= S25), D49 (= D51), N94 (= N93), P119 (≠ R118), R124 (= R123), D313 (≠ A321), E341 (= E345), H385 (= H388), R386 (= R389), K411 (≠ T413)
binding [3r-[3a,4a,5b(r*)]]-5-(1-carboxy-1-phosphonoethoxy)-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid: K22 (= K24), S23 (= S25), R27 (= R29), T97 (= T96), S169 (= S168), S170 (≠ A169), Q171 (= Q170), S197 (= S194), Y200 (vs. gap), D313 (≠ A321), N336 (≠ E340), K340 (= K344), R344 (= R348), H385 (= H388), R386 (= R389)

1x8rA Epsps liganded with the (s)-phosphonate analog of the tetrahedral reaction intermediate (see paper)
29% identity, 97% coverage: 11:427/430 of query aligns to 7:425/427 of 1x8rA

query
sites
1x8rA

Q

Q

P

P

F

I

D

A

T

R

V

V

L

D

D

G

T

T

I

I

A

N

-

L

-

P

P

G

D

S

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

C

A

A

L

M

L

F

L

S

A

L

A

F

L

S

A

D

H

R

G

P

K

S

T

T

V

V

L

R

T

N

N

F

L

L

L

K

D

G

S

E

D

D
|
D

T

V

-

R

-

H

-

M

-

L

-

N

-

A

L

L

A

T

S

A

L

L

S

G

I

V

A

S

R

Y

Q

T

L

L

G

S

A

A

E

D

V

R

E

T

E

R

D

C

E

E

-

I

-

G

-

N

A

G

G

G

T

P

L

L

R

H

I

A

T

E

P

G

P

A

V

L

E

E

L

L

R

F

E

-

P

-

D

-

I

-

L

-

D

-

C

L

G

G

N
|
N

A

A

G
|
G

T
|
T

G

A

M

M

R

R

L

P

Y

L

C

A

G

A

L

A

L

L

A

C

G

L

V

G

E

S

G

N

S

D

F

I

V

V

L

L

T

T

G

G

D

E

R
x
P

Y

R

L

M

R

K

S

E

R
|
R

P

P

M

I

K

G

R

H

V

L

T

V

G

D

P

A

L

L

Q

R

S

L

I

G

G

G

A

A

K

K

I

I

D

T

G

Y

R

L

E

E

E

Q

G

E

N

N

L

Y

A

P

P

P

L

L

H

R

I

L

R

Q

G

G

K

F

L

T

K

G

A

G

F

N

R

V

Y

D

E

V

S

D

P

G

I

S

D

V

S
|
S

A
x
S

Q
|
Q

V

F

K

L

S

T

A

A

M

L

I

L

L

M

A

T

A

A

L

P

R

L

G

A

-

P

-

E

D

D

A

T

P

V

S

I

Y

R

Y

I

R

K

E

G

N

D

F

L

L

V

S
|
S

R

K

-

P

-
x
Y

-

I

D

D

H

I

T

T

E

L

R

N

M

L

L

M

R

K

G

T

M

F

G

G

A

V

S

E

I

I

E

E

T

N

D

Q

A

H

E

Y

G

Q

W

Q

I

F

V

V

K

K

P

G

L

G

T

Q

K

S

P

Y

L

Q

N

S

P

P

L

G

D

T

I

Y

T

L

V

V

P

E

A

G

D

D

P

A

S

S

A

A

F

S

F

Y

F

F

A

L

V

A

A

A

I

I

V

-

P

K

G

G

A

G

K

T

V

V

R

K

I

V

P

T

G

G

V

I

T

G

L

R

N

N

P

S

T

M

R

Q

-

G

-

D

I

I

E

R

A

F

Y

A

K

D

V

V

L

L

E

E

A

K

M

M

G

G

A

A

A

T

V

I

E

C

Y

W

A

G

L

-

R

-

E

-

D

D

R

D

Y

Y

E

-

P

-

I

I

G

S

E

C

I

T

R

R

V

-

A

-

Y

-

D

-

G

G

R

E

L

L

S

N

A

A

V

I

E

D

V

M

S

D

H

-

R

-

I

-

A

-

W

-

L

-

I

M

D

N

E

H

L

I

P

P

A
x
D

L

A

A

A

V

M

A

T

M

I

A

A

T

T

-

A

-

L

-

F

A

A

E

K

G

G

V

T

S

T

R

T

V

L

R

R

N

N

A

I

A

Y

E
x
N

L

W

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R

R

I

L

A

F

T

A

V

M

V

A

T

T

A

E

L

L

K

R

A

K

C

V

G

G

I

A

E

E

A

V

E

E

Y

G

P

H

D

D

G

Y

Y

I

A

R

I

I

R

T

-

P

G

P

G

E

T

K

L

L

R

N

R

F

A

A

V

E

I

I

D

A

S

T

H

Y

G

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

A

S

I

L

A

V

G

A

L

L

L

S

-

D

C

T

G

P

M

V

E

T

I

I

E

L

D

D

I

P

D

K

C

C

V

T

A

A

T
x
K

S

T

F

F

P

P

N

D

F

Y

F

F

E

E

I

Q

L

L

S

A

N

R

L

I

T

S

E

Q

active site: K22 (= K24), S23 (= S25), D49 (= D51), N94 (= N93), P119 (≠ R118), R124 (= R123), D313 (≠ A321), E341 (= E345), H385 (= H388), R386 (= R389), K411 (≠ T413)
binding [3r-[3a,4a,5b(s*)]]-5-(1-carboxy-1-phosphonoethoxy)-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid: K22 (= K24), S23 (= S25), R27 (= R29), G96 (= G95), T97 (= T96), R124 (= R123), S169 (= S168), S170 (≠ A169), Q171 (= Q170), S197 (= S194), Y200 (vs. gap), D313 (≠ A321), N336 (≠ E340), K340 (= K344), E341 (= E345), H385 (= H388), K411 (≠ T413)

Query Sequence

>WP_013553296.1 NCBI__GCF_000186245.1:WP_013553296.1
MSRVLVSPCSQPFDTVLDTIAPDKSISHRCAMFSLFSDRPSTVRNFLKGEDTLASLSIAR
QLGAEVEEDEAGTLRITPPVELREPDDILDCGNAGTGMRLYCGLLAGVEGSFVLTGDRYL
RSRPMKRVTGPLQSIGAKIDGREEGNLAPLHIRGGKLKAFRYESPIDSAQVKSAMILAAL
RGDAPSYYRENFLSRDHTERMLRGMGASIETDAEGWIVVKPLTKPLNPLDITVPADPSSA
FFFAVAAAIVPGAKVRIPGVTLNPTRIEAYKVLEAMGAAVEYALREDRYEPIGEIRVAYD
GRLSAVEVSHRIAWLIDELPALAVAMATAEGVSRVRNAAELRVKESDRIATVVTALKACG
IEAEEYPDGYAIRGGTLRRAVIDSHGDHRIAMSFAIAGLLCGMEIEDIDCVATSFPNFFE
ILSNLTEVTR

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