SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_011813374.1 NCBI__GCF_000015585.1:WP_011813374.1 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)

3slhD 1.70 angstrom resolution structure of 3-phosphoshikimate 1- carboxyvinyltransferase (aroa) from coxiella burnetii in complex with shikimate-3-phosphate and glyphosate
56% identity, 97% coverage: 5:434/444 of query aligns to 4:432/440 of 3slhD

query
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3slhD

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active site: K23 (= K24), S24 (= S25), D50 (= D51), N95 (= N95), R125 (= R125), D317 (= D318), E345 (= E346), H388 (= H390), R389 (= R391), T415 (= T417)
binding glyphosate: K23 (= K24), G97 (= G97), T98 (= T98), R125 (= R125), Q171 (= Q172), D317 (= D318), E345 (= E346), R348 (= R349), H388 (= H390), R389 (= R391)
binding shikimate-3-phosphate: S24 (= S25), R28 (= R29), S169 (= S170), Q171 (= Q172), R196 (= R197), D317 (= D318), K344 (= K345)
binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: S24 (= S25), R28 (= R29), T98 (= T98), Q171 (= Q172), R196 (= R197), D317 (= D318), K344 (= K345)

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)
56% identity, 97% coverage: 5:434/444 of query aligns to 2:430/438 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 (= NSGT 95:98) Phosphoenolpyruvate
G95 (= G97) binding phosphoenolpyruvate
T96 (= T98) binding phosphoenolpyruvate
R123 (= R125) binding phosphoenolpyruvate
S167 (= S170) binding 3-phosphoshikimate
A168 (= A171) binding 3-phosphoshikimate
Q169 (= Q172) binding 3-phosphoshikimate; binding phosphoenolpyruvate
D315 (= D318) binding 3-phosphoshikimate
K342 (= K345) binding 3-phosphoshikimate
R346 (= R349) binding phosphoenolpyruvate
R387 (= R391) binding phosphoenolpyruvate

4egrA 2.50 angstrom resolution structure of 3-phosphoshikimate 1- carboxyvinyltransferase (aroa) from coxiella burnetii in complex with phosphoenolpyruvate
55% identity, 97% coverage: 5:434/444 of query aligns to 4:428/434 of 4egrA

query
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4egrA

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V

Q

G

G

Q

G

P

-

V

T

L

L

G

E

G

G

R

E

V

V

H

N

S

S

H

Y

T

D

D

D

H
|
H

R
|
R

I

I

A

A

M

M

A

A

F

F

A

A

V

V

A

A

A

G

L

T

R

L

A

A

E

K

A

G

P

P

V

V

E

R

I

I

E

R

A

N

C

C

E

D

N

N

V

V

R

K

T
|
T

S

S

F

F

P

P

G

N

F

F

V

V

E

E

L

L

L

A

R

N

R

E

L

V

G

G

M

M

G

N

V

V

E

K

active site: K23 (= K24), S24 (= S25), D50 (= D51), N95 (= N95), R125 (= R125), D313 (= D318), E341 (= E346), H384 (= H390), R385 (= R391), T411 (= T417)
binding phosphoenolpyruvate: K23 (= K24), G97 (= G97), T98 (= T98), R125 (= R125), D313 (= D318), E341 (= E346), R344 (= R349), R385 (= R391)

1rf6A Structural studies of streptococcus pneumoniae epsp synthase in s3p- glp bound state (see paper)
47% identity, 94% coverage: 14:429/444 of query aligns to 10:424/427 of 1rf6A

query
sites
1rf6A

L

L

H

H

G

G

E

I

A

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

V

I

M

I

L

F

G

G

A

S

L

L

A

A

D

E

G

G

T

E

T

T

R

K

I

V

T

Y

G

D

M

I

L

L

E

R

G

G

A

E

D
|
D

V

V

L

L

A

S

T

T

I

M

D

Q

V

V

F

F

R

R

A

D

L

L

G

G

V

V

A

E

I

I

E

E

G

D

P

K

E

D

Q

-

G

G

A

V

V

I

T

T

V

V

H

Q

G

G

V

V

G

G

W

M

E

A

G

G

L

L

R

K

P

A

P

P

A

Q

R

N

E

A

L

L

D

N

V

M

G

G

N
|
N

S

S

G
|
G

T
|
T

S

S

M

I

R

R

L

L

L

I

A

S

G

G

L

V

L

L

A

A

G

G

L

A

P

D

F

F

D

E

T

V

V

E

L

M

T

F

G

G

D

D

A
x
D

S

S

L

L

N

S

R

K

R
|
R

P

P

M

M

R

D

R

R

V

V

T

T

E

L

P

P

L

L

A

K

E

K

M

M

G

G

A

V

R

S

I

I

T

S

-

G

T

Q

S

T

D

E

A

R

G

D

T

L

A

P

P

P

L

L

R

R

I

L

H

K

G

G

G

T

S

K

P

N

L

L

A

R

G

P

I

I

D

H

Y

Y

T

E

L

L

P

P

V

I

A

A

S
|
S

A

A

Q
|
Q

V

V

K

K

S

S

A

A

L

L

L

M

L

F

A

A

G

A

M

L

R

Q

A

A

E

K

G

G

H

E

T

S

C

V

V

I

T

I

E

E

P

K

A

E

P

Y

T

T

R
|
R

D

N

H

H

T

T

E

E

R

D

M

M

L

L

Q

Q

G

Q

F

F

G

G

Y

G

P

H

V

L

S

S

R

V

D

D

L

G

A

K

T

K

V

I

C

T

L

V

E

Q

G

G

G

P

R

Q

R

K

L

L

Y

T

G

G

T

Q

G

K

V

V

D

V

V

V

P

P

A

G

D

D

I

I

S

S

A

A

F

F

L

W

L

L

V

V

A

A

A

G

S

L

I

I

A

A

P

P

G

N

S

S

D

R

L

L

T

V

L

L

R

Q

H

N

V

V

G

G

W

I

N

N

P

E

T

T

R

R

T

T

G

G

V

I

E

D

I

V

L

I

R

R

R

A

M

M

G

G

A

G

D

K

I

L

E

E

V

I

L

T

S

E

T

I

D

D

E

P

V

V

G

A

G

K

E

S

P

-

V

-

A

A

D

T

L

L

R

I

V

V

R

E

S

S

A

S

A

D

L

L

R

K

G

G

I

T

A

E

I

I

P

C

E

G

E

A

L

L

V

I

P

P

L

R

A

L

I
|
I

D
|
D

E

E

F

L

P

P

A

I

L

I

F

A

I

L

A

L

A

A

A

T

C

Q

A

A

E

Q

G

G

E

V

T

T

Q

V

L

I

T

K

G

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

V

V

M

V

A

A

E

D

G

A

L

L

Q

N

T

S

L

M

G

G

V

A

T

D

V

I

E

T

P

P

R

T

E

A

D

D

G

G

V

M

R

I

I

I

V

K

G

G

Q

K

P

S

V

A

L

L

G

H

G

G

G

A

R

R

V

V

H

N

S

T

H

F

T

G

D

D

H
|
H

R
|
R

I

I

A

G

M

M

A

M

F

T

A

A

V

I

A

A

L

L

R

L

-

V

A

A

E

D

A

G

P

E

V

V

E

E

I

L

E

D

A

R

C

A

E

E

N

A

V

I

R

N

T
|
T

S

S

F

Y

P

P

G

S

F

F

V

F

E

D

L

D

L

L

R

E

R

S

L

L

active site: K20 (= K24), S21 (= S25), D47 (= D51), N90 (= N95), D115 (≠ A120), R120 (= R125), D312 (= D318), E340 (= E346), H384 (= H390), R385 (= R391), T412 (= T417)
binding glyphosate: K20 (= K24), G92 (= G97), T93 (= T98), R120 (= R125), Q168 (= Q172), D312 (= D318), E340 (= E346), R343 (= R349), H384 (= H390), R385 (= R391)
binding shikimate-3-phosphate: S21 (= S25), R25 (= R29), S166 (= S170), Q168 (= Q172), R193 (= R197), I311 (= I317), D312 (= D318), K339 (= K345)

1rf4A Structural studies of streptococcus pneumoniae epsp synthase, tetrahedral intermediate bound state (see paper)
47% identity, 94% coverage: 14:429/444 of query aligns to 10:424/427 of 1rf4A

query
sites
1rf4A

L

L

H

H

G

G

E

I

A

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

V

I

M

I

L

F

G

G

A

S

L

L

A

A

D

E

G

G

T

E

T

T

R

K

I

V

T

Y

G

D

M

I

L

L

E

R

G

G

A

E

D
|
D

V

V

L

L

A

S

T

T

I

M

D

Q

V

V

F

F

R

R

A

D

L

L

G

G

V

V

A

E

I

I

E

E

G

D

P

K

E

D

Q

-

G

G

A

V

V

I

T

T

V

V

H

Q

G

G

V

V

G

G

W

M

E

A

G

G

L

L

R

K

P

A

P

P

A

Q

R

N

E

A

L

L

D

N

V

M

G

G

N
|
N

S

S

G
|
G

T
|
T

S

S

M

I

R

R

L

L

L

I

A

S

G

G

L

V

L

L

A

A

G

G

L

A

P

D

F

F

D

E

T

V

V

E

L

M

T

F

G

G

D

D

A
x
D

S

S

L

L

N

S

R

K

R
|
R

P

P

M

M

R

D

R

R

V

V

T

T

E

L

P

P

L

L

A

K

E

K

M

M

G

G

A

V

R

S

I

I

T

S

-

G

T

Q

S

T

D

E

A

R

G

D

T

L

A

P

P

P

L

L

R

R

I

L

H

K

G

G

G

T

S

K

P

N

L

L

A

R

G

P

I

I

D

H

Y

Y

T

E

L

L

P

P

V

I

A

A

S
|
S

A
|
A

Q
|
Q

V

V

K

K

S

S

A

A

L

L

L

M

L

F

A

A

G

A

M

L

R

Q

A

A

E

K

G

G

H

E

T

S

C

V

V

I

T

I

E

E

P

K

A

E

P

Y

T

T

R
|
R

D

N

H

H

T

T

E

E

R

D

M

M

L

L

Q

Q

G

Q

F

F

G

G

Y

G

P

H

V

L

S

S

R

V

D

D

L

G

A

K

T

K

V

I

C

T

L

V

E

Q

G

G

G

P

R

Q

R

K

L

L

Y

T

G

G

T

Q

G

K

V

V

D

V

V

V

P

P

A

G

D

D

I

I

S

S

A

A

F

F

L

W

L

L

V

V

A

A

A

G

S

L

I

I

A

A

P

P

G

N

S

S

D

R

L

L

T

V

L

L

R

Q

H

N

V

V

G

G

W

I

N

N

P

E

T

T

R

R

T

T

G

G

V

I

E

D

I

V

L

I

R

R

R

A

M

M

G

G

A

G

D

K

I

L

E

E

V

I

L

T

S

E

T

I

D

D

E

P

V

V

G

A

G

K

E

S

P

-

V

-

A

A

D

T

L

L

R

I

V

V

R

E

S

S

A

S

A

D

L

L

R

K

G

G

I

T

A

E

I

I

P

C

E

G

E

A

L

L

V

I

P

P

L

R

A

L

I

I

D
|
D

E

E

F

L

P

P

A

I

L

I

F

A

I

L

A

L

A

A

A

T

C

Q

A

A

E

Q

G

G

E

V

T

T

Q

V

L

I

T

K

G

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

V

V

M

V

A

A

E

D

G

A

L

L

Q

N

T

S

L

M

G

G

V

A

T

D

V

I

E

T

P

P

R

T

E

A

D

D

G

G

V

M

R

I

I

I

V

K

G

G

Q

K

P

S

V

A

L

L

G

H

G

G

G

A

R

R

V

V

H

N

S

T

H

F

T

G

D

D

H
|
H

R
|
R

I

I

A

G

M

M

A

M

F

T

A

A

V

I

A

A

L

L

R

L

-

V

A

A

E

D

A

G

P

E

V

V

E

E

I

L

E

D

A

R

C

A

E

E

N

A

V

I

R

N

T
|
T

S

S

F

Y

P

P

G

S

F

F

V

F

E

D

L

D

L

L

R

E

R

S

L

L

active site: K20 (= K24), S21 (= S25), D47 (= D51), N90 (= N95), D115 (≠ A120), R120 (= R125), D312 (= D318), E340 (= E346), H384 (= H390), R385 (= R391), T412 (= T417)
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 (= G97), T93 (= T98), R120 (= R125), S166 (= S170), A167 (= A171), Q168 (= Q172), R193 (= R197), D312 (= D318), K339 (= K345), E340 (= E346), R343 (= R349), H384 (= H390), R385 (= R391)

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)
47% identity, 94% coverage: 14:429/444 of query aligns to 10:424/427 of Q9S400

query
sites
Q9S400

L

L

H

H

G

G

E

S

A

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

V

I

M

I

L

F

G

G

A

S

L

L

A

A

D

E

G

G

T

E

T

T

R

K

I

V

T

Y

G

D

M

I

L

L

E

R

G

G

A

E

D

D

V

V

L

L

A

S

T

T

I

M

D

Q

V

V

F

F

R

R

A

D

L

L

G

G

V

V

A

E

I

I

E

E

G

D

P

K

E

D

Q

-

G

G

A

V

V

I

T

T

V

I

H

Q

G

G

V

V

G

G

W

M

E

A

G

G

L

L

R

K

P

A

P

P

A

Q

R

N

E

A

L

L

D

N

V

M

G

G

N

N

S

S

G

G

T

T

S

S

M

I

R

R

L

L

L

I

A

S

G

G

L

V

L

L

A

A

G

G

L

A

P

D

F

F

D

E

T

V

V

E

L

M

T

F

G

G

D

D

A

D

S

S

L

L

N

S

R

K

R

R

P

P

M

M

R

D

R

R

V

V

T

T

E

L

P

P

L

L

A

K

E

K

M

M

G

G

A

V

R

S

I

I

T

S

-

G

T

Q

S

T

D

E

A

R

G

D

T

L

A

P

P

P

L

L

R

R

I

L

H

K

G

G

G

T

S

K

P

N

L

L

A

R

G

P

I

I

D

H

Y

Y

T

E

L

L

P

P

V

I

A

A

S
|
S

A
|
A

Q
|
Q

V

V

K

K

S

S

A

A

L

L

L

M

L

F

A

A

G

A

M

L

R

Q

A

A

E

K

G

G

H

E

T

S

C

V

V

I

T

I

E

E

P

K

A

E

P

Y

T

T

R

R

D

N

H

H

T

T

E

E

R

D

M

M

L

L

Q

K

G

Q

F

F

G

G

Y

G

P

H

V

L

S

S

R

V

D

D

L

G

A

K

T

K

V

I

C

T

L

V

E

Q

G

G

G

P

R

Q

R

K

L

L

Y

T

G

G

T

Q

G

K

V

V

D

V

V

V

P

P

A

G

D

D

I

I

S

S

A

A

F

F

L

W

L

L

V

V

A

A

A

G

S

L

I

I

A

A

P

P

G

N

S

S

D

R

L

L

T

V

L

L

R

Q

H

N

V

V

G

G

W

I

N

N

P

E

T

T

R

R

T

T

G

G

V

I

E

D

I

V

L

I

R

R

R

A

M

M

G

G

A

G

D

K

I

L

E

E

V

I

L

T

S

E

T

I

D

D

E

P

V

V

G

A

G

K

E

S

P

-

V

-

A

A

D

T

L

L

R

I

V

V

R

E

S

S

A

S

A

D

L

L

R

K

G

G

I

T

A

E

I

I

P

G

E

G

E

A

L

L

V

I

P

P

L

R

A

L

I

I

D
|
D

E

E

F

L

P

P

A

I

L

I

F

A

I

L

A

L

A

A

A

T

C

Q

A

A

E

Q

G

G

E

V

T

T

Q

V

L

I

T

K

G

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

V

V

M

V

A

A

E

D

G

A

L

L

Q

N

T

S

L

M

G

G

V

A

T

D

V

I

E

T

P

P

R

T

E

A

D

D

G

G

V

M

R

I

I

I

V

K

G

G

Q

K

P

S

V

A

L

L

G

H

G

G

G

A

R

R

V

V

H

N

S

T

H

F

T

G

D

D

H

H

R

R

I

I

A

G

M

M

A

M

F

T

A

A

V

I

A

A

L

L

R

L

-

V

A

A

E

D

A

G

P

E

V

V

E

E

I

L

E

D

A

R

C

A

E

E

N

A

V

I

R

N

T

T

S

S

F

Y

P

P

G

S

F

F

V

F

E

D

L

D

L

L

R

E

R

S

L

L

S21 (= S25) binding 3-phosphoshikimate
R25 (= R29) binding 3-phosphoshikimate
S166 (= S170) binding 3-phosphoshikimate
A167 (= A171) binding 3-phosphoshikimate
Q168 (= Q172) binding 3-phosphoshikimate
D312 (= D318) binding 3-phosphoshikimate
K339 (= K345) binding 3-phosphoshikimate

2pqcA Cp4 epsps liganded with (r)-phosphonate tetrahedral reaction intermediate analog (see paper)
48% identity, 95% coverage: 14:435/444 of query aligns to 13:444/445 of 2pqcA

query
sites
2pqcA

L

L

H

S

G

G

E

T

A

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

V

F

M

M

L

F

G

G

A

G

L

L

A

A

D

S

G

G

T

E

T

T

R

R

I

I

T

T

G

G

M

L

L

L

E

E

G

G

A

E

D
|
D

V

V

L

I

A

N

T

T

I

G

D

K

V

A

F

M

R

Q

A

A

L

M

G

G

V

A

A

R

I

I

E

R

G

-

P

K

E

E

Q

G

G

D

A

T

V

W

T

I

V

I

H

D

G

G

V

V

G

G

W

N

E

G

G

G

L

L

R

L

P

A

P

P

A

E

R

A

E

P

L

L

D

D

V

F

G

G

N
|
N

S

A

G

A

T
|
T

S

G

M

C

R

R

L

L

L

T

A

M

G

G

L

L

L

V

A

G

G

V

L

Y

P

D

F

F

D

D

T

S

V

T

L

F

T

I

G

G

D

D

A

A

S

S

L

L

N

T

R

K

R
|
R

P

P

M

M

R

G

R

R

V

V

T

L

E

N

P

P

L

L

A

R

E

E

M

M

G

G

A

V

R

Q

I

V

T

K

T

S

S

E

D

D

A

G

G

D

T

R

A

L

P

P

L

V

R

T

I

L

H

R

G

G

G

P

S

K

P

T

L

P

A

T

G

P

I

I

D

T

Y

Y

T

R

L

V

P

P

V

M

A

A

S
|
S

A

A

Q
|
Q

V

V

K

K

S

S

A

A

L

V

L

L

A

A

G

G

M

L

R

N

A

T

E

P

G

G

H

I

T

T

C

T

V

V

T

I

E

E

P

P

A

I

P

M

T

T

R

R

D

D

H

H

T

T

E

E

R

K

M

M

L

L

Q

Q

G

G

F

F

G

G

Y

A

P

N

V

L

S

T

R

V

D

E

-

T

-

D

-

A

-

D

-

G

L

V

A

R

T

T

V

I

C

R

L

L

E

E

G

G

G

R

R

G

R

K

L

L

Y

T

G

G

T

Q

G

V

V

I

D

D

V

V

P

P

A

G

D

D

I

P

S

S

A

T

A

A

F

F

L

P

L

L

V

V

A

A

S

L

I

L

A

V

P

P

G

G

S

S

D

D

L

V

T

T

L

I

R

L

H

N

V

V

G

L

W

M

N

N

P

P

T

T

R

R

T

T

G

G

V

L

V

I

E

L

I

T

L

L

R

Q

R

E

M

M

G

G

A

A

D

D

I

I

E

E

V

V

L

I

S

N

T

P

D

R

E

L

V

A

G

G

E

E

P

D

V

V

A

A

D

D

L

L

R

R

V

V

R

R

S

S

A

S

A

T

L

L

R

K

G

G

I

V

A

T

I

V

P

P

E

E

E

D

L

R

V

A

P

P

L

S

A

M

I

I

D
|
D

E

E

F

Y

P

P

A

I

L

L

F

A

I

V

A

A

C

F

A

A

E

E

G

G

E

A

T

T

Q

V

L

M

T

N

G

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

V

A

M

V

A

A

E

N

G

G

L

L

Q

K

T

L

L

N

G

G

V

V

T

D

V

C

E

D

P

E

R

G

E

E

D

T

G

S

V

L

R

V

I

V

V

R

G

G

Q

R

P

P

V

D

-

G

-

K

-

G

L

L

G

G

-

N

-

A

-

S

G

G

G

A

R

A

V

V

H

A

S

T

H

H

T

L

D

D

H
|
H

R
|
R

I

I

A

A

M

M

A

S

F

F

A

L

V

V

A

M

A

G

L

L

R

V

A

S

E

E

A

N

P

P

V

V

E

T

I

V

E

D

A

D

C

A

E

T

N

M

V

I

R

A

T
|
T

S

S

F

F

P

P

G

E

F

F

V

M

E

D

L

L

L

M

R

A

R

G

L

L

G

G

M

A

G

K

V

I

E

E

V

L

active site: K23 (= K24), S24 (= S25), D50 (= D51), N93 (= N95), R123 (= R125), D321 (= D318), E349 (= E346), H399 (= H390), R400 (= R391), T426 (= T417)
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 (= T98), R123 (= R125), S168 (= S170), Q170 (= Q172), D321 (= D318), K348 (= K345), E349 (= E346), R352 (= R349), R400 (= R391)

2pqbA Cp4 epsps liganded with (r)-difluoromethyl tetrahedral intermediate analog (see paper)
48% identity, 95% coverage: 14:435/444 of query aligns to 13:444/445 of 2pqbA

query
sites
2pqbA

L

L

H

S

G

G

E

T

A

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

V

F

M

M

L

F

G

G

A

G

L

L

A

A

D

S

G

G

T

E

T

T

R

R

I

I

T

T

G

G

M

L

L

L

E

E

G

G

A

E

D
|
D

V

V

L

I

A

N

T

T

I

G

D

K

V

A

F

M

R

Q

A

A

L

M

G

G

V

A

A

R

I

I

E

R

G

-

P

K

E

E

Q

G

G

D

A

T

V

W

T

I

V

I

H

D

G

G

V

V

G

G

W

N

E

G

G

G

L

L

R

L

P

A

P

P

A

E

R

A

E

P

L

L

D

D

V

F

G

G

N
|
N

S

A

G
x
A

T
|
T

S

G

M

C

R

R

L

L

L

T

A

M

G

G

L

L

L

V

A

G

G

V

L

Y

P

D

F

F

D

D

T

S

V

T

L

F

T

I

G

G

D

D

A

A

S

S

L

L

N

T

R

K

R
|
R

P

P

M

M

R

G

R

R

V

V

T

L

E

N

P

P

L

L

A

R

E

E

M

M

G

G

A

V

R

Q

I

V

T

K

T

S

S

E

D

D

A

G

G

D

T

R

A

L

P

P

L

V

R

T

I

L

H

R

G

G

G

P

S

K

P

T

L

P

A

T

G

P

I

I

D

T

Y

Y

T

R

L

V

P

P

V

M

A

A

S
|
S

A

A

Q
|
Q

V

V

K

K

S

S

A

A

L

V

L

L

A

A

G

G

M

L

R

N

A

T

E

P

G

G

H

I

T

T

C

T

V

V

T

I

E

E

P

P

A

I

P

M

T

T

R

R

D

D

H

H

T

T

E

E

R

K

M

M

L

L

Q

Q

G

G

F

F

G

G

Y

A

P

N

V

L

S

T

R

V

D

E

-

T

-

D

-

A

-

D

-

G

L

V

A

R

T

T

V

I

C

R

L

L

E

E

G

G

G

R

R

G

R

K

L

L

Y

T

G

G

T

Q

G

V

V

I

D

D

V

V

P

P

A

G

D

D

I

P

S

S

A

T

A

A

F

F

L

P

L

L

V

V

A

A

S

L

I

L

A

V

P

P

G

G

S

S

D

D

L

V

T

T

L

I

R

L

H

N

V

V

G

L

W

M

N

N

P

P

T

T

R

R

T

T

G

G

V

L

V

I

E

L

I

T

L

L

R

Q

R

E

M

M

G

G

A

A

D

D

I

I

E

E

V

V

L

I

S

N

T

P

D

R

E

L

V

A

G

G

E

E

P

D

V

V

A

A

D

D

L

L

R

R

V

V

R

R

S

S

A

S

A

T

L

L

R

K

G

G

I

V

A

T

I

V

P

P

E

E

E

D

L

R

V

A

P

P

L

S

A

M

I

I

D
|
D

E

E

F

Y

P

P

A

I

L

L

F

A

I

V

A

A

C

F

A

A

E

E

G

G

E

A

T

T

Q

V

L

M

T

N

G

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

V

A

M

V

A

A

E

N

G

G

L

L

Q

K

T

L

L

N

G

G

V

V

T

D

V

C

E

D

P

E

R

G

E

E

D

T

G

S

V

L

R

V

I

V

V

R

G

G

Q

R

P

P

V

D

-

G

-

K

-

G

L

L

G

G

-

N

-

A

-

S

G

G

G

A

R

A

V

V

H

A

S

T

H

H

T

L

D

D

H
|
H

R
|
R

I

I

A

A

M

M

A

S

F

F

A

L

V

V

A

M

A

G

L

L

R

V

A

S

E

E

A

N

P

P

V

V

E

T

I

V

E

D

A

D

C

A

E

T

N

M

V

I

R

A

T
|
T

S

S

F

F

P

P

G

E

F

F

V

M

E

D

L

L

L

M

R

A

R

G

L

L

G

G

M

A

G

K

V

I

E

E

V

L

active site: K23 (= K24), S24 (= S25), D50 (= D51), N93 (= N95), R123 (= R125), D321 (= D318), E349 (= E346), H399 (= H390), R400 (= R391), T426 (= T417)
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 (≠ G97), T96 (= T98), R123 (= R125), S168 (= S170), Q170 (= Q172), D321 (= D318), K348 (= K345), E349 (= E346), R352 (= R349), R400 (= R391)

2ggaA Cp4 epsp synthase liganded with s3p and glyphosate (see paper)
48% identity, 95% coverage: 14:435/444 of query aligns to 13:444/445 of 2ggaA

query
sites
2ggaA

L

L

H

S

G

G

E

T

A

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

V

F

M

M

L

F

G

G

A

G

L

L

A

A

D

S

G

G

T

E

T

T

R

R

I

I

T

T

G

G

M

L

L

L

E

E

G

G

A

E

D
|
D

V

V

L

I

A

N

T

T

I

G

D

K

V

A

F

M

R

Q

A

A

L

M

G

G

V

A

A

R

I

I

E

R

G

-

P

K

E

E

Q

G

G

D

A

T

V

W

T

I

V

I

H

D

G

G

V

V

G

G

W

N

E

G

G

G

L

L

R

L

P

A

P

P

A

E

R

A

E

P

L

L

D

D

V

F

G

G

N
|
N

S
x
A

G
x
A

T
|
T

S

G

M

C

R

R

L

L

L

T

A

M

G

G

L

L

L

V

A

G

G

V

L

Y

P

D

F

F

D

D

T

S

V

T

L

F

T

I

G

G

D

D

A

A

S

S

L

L

N

T

R

K

R
|
R

P

P

M

M

R

G

R

R

V

V

T

L

E

N

P

P

L

L

A

R

E

E

M

M

G

G

A

V

R

Q

I

V

T

K

T

S

S

E

D

D

A

G

G

D

T

R

A

L

P

P

L

V

R

T

I

L

H

R

G

G

G

P

S

K

P

T

L

P

A

T

G

P

I

I

D

T

Y

Y

T

R

L

V

P

P

V

M

A

A

S
|
S

A
|
A

Q
|
Q

V

V

K

K

S

S

A

A

L

V

L

L

A

A

G

G

M

L

R

N

A

T

E

P

G

G

H

I

T

T

C

T

V

V

T

I

E

E

P

P

A

I

P

M

T

T

R
|
R

D

D

H

H

T

T

E

E

R

K

M

M

L

L

Q

Q

G

G

F

F

G

G

Y

A

P

N

V

L

S

T

R

V

D

E

-

T

-

D

-

A

-

D

-

G

L

V

A

R

T

T

V

I

C

R

L

L

E

E

G

G

G

R

R

G

R

K

L

L

Y

T

G

G

T

Q

G

V

V

I

D

D

V

V

P

P

A

G

D

D

I

P

S

S

A

T

A

A

F

F

L

P

L

L

V

V

A

A

S

L

I

L

A

V

P

P

G

G

S

S

D

D

L

V

T

T

L

I

R

L

H

N

V

V

G

L

W

M

N

N

P

P

T

T

R

R

T

T

G

G

V

L

V

I

E

L

I

T

L

L

R

Q

R

E

M

M

G

G

A

A

D

D

I

I

E

E

V

V

L

I

S

N

T

P

D

R

E

L

V

A

G

G

E

E

P

D

V

V

A

A

D

D

L

L

R

R

V

V

R

R

S

S

A

S

A

T

L

L

R

K

G

G

I

V

A

T

I

V

P

P

E

E

E

D

L

R

V

A

P

P

L

S

A

M

I

I

D
|
D

E

E

F

Y

P

P

A

I

L

L

F

A

I

V

A

A

C

F

A

A

E

E

G

G

E

A

T

T

Q

V

L

M

T

N

G

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

V

A

M

V

A

A

E

N

G

G

L

L

Q

K

T

L

L

N

G

G

V

V

T

D

V

C

E

D

P

E

R

G

E

E

D

T

G

S

V

L

R

V

I

V

V

R

G

G

Q

R

P

P

V

D

-

G

-

K

-

G

L

L

G

G

-

N

-

A

-

S

G

G

G

A

R

A

V

V

H

A

S

T

H

H

T

L

D

D

H
|
H

R
|
R

I

I

A

A

M

M

A

S

F

F

A

L

V

V

A

M

A

G

L

L

R

V

A

S

E

E

A

N

P

P

V

V

E

T

I

V

E

D

A

D

C

A

E

T

N

M

V

I

R

A

T
|
T

S

S

F

F

P

P

G

E

F

F

V

M

E

D

L

L

L

M

R

A

R

G

L

L

G

G

M

A

G

K

V

I

E

E

V

L

active site: K23 (= K24), S24 (= S25), D50 (= D51), N93 (= N95), R123 (= R125), D321 (= D318), E349 (= E346), H399 (= H390), R400 (= R391), T426 (= T417)
binding glyphosate: K23 (= K24), A94 (≠ S96), A95 (≠ G97), T96 (= T98), R123 (= R125), D321 (= D318), E349 (= E346), R352 (= R349), R400 (= R391)
binding shikimate-3-phosphate: S24 (= S25), R28 (= R29), S168 (= S170), A169 (= A171), Q170 (= Q172), R195 (= R197), D321 (= D318), K348 (= K345)

2gg6A Cp4 epsp synthase liganded with s3p (see paper)
48% identity, 95% coverage: 14:435/444 of query aligns to 13:444/445 of 2gg6A

query
sites
2gg6A

L

L

H

S

G

G

E

T

A

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

V

F

M

M

L

F

G

G

A

G

L

L

A

A

D

S

G

G

T

E

T

T

R

R

I

I

T

T

G

G

M

L

L

L

E

E

G

G

A

E

D
|
D

V

V

L

I

A

N

T

T

I

G

D

K

V

A

F

M

R

Q

A

A

L

M

G

G

V

A

A

R

I

I

E

R

G

-

P

K

E

E

Q

G

G

D

A

T

V

W

T

I

V

I

H

D

G

G

V

V

G

G

W

N

E

G

G

G

L

L

R

L

P

A

P

P

A

E

R

A

E

P

L

L

D

D

V

F

G

G

N
|
N

S

A

G

A

T
|
T

S

G

M

C

R

R

L

L

L

T

A

M

G

G

L

L

L

V

A

G

G

V

L

Y

P

D

F

F

D

D

T

S

V

T

L

F

T

I

G

G

D

D

A

A

S

S

L

L

N

T

R

K

R
|
R

P

P

M

M

R

G

R

R

V

V

T

L

E

N

P

P

L

L

A

R

E

E

M

M

G

G

A

V

R

Q

I

V

T

K

T

S

S

E

D

D

A

G

G

D

T

R

A

L

P

P

L

V

R

T

I

L

H

R

G

G

G

P

S

K

P

T

L

P

A

T

G

P

I

I

D

T

Y

Y

T

R

L

V

P

P

V

M

A

A

S
|
S

A

A

Q
|
Q

V

V

K

K

S

S

A

A

L

V

L

L

A

A

G

G

M

L

R

N

A

T

E

P

G

G

H

I

T

T

C

T

V

V

T

I

E

E

P

P

A

I

P

M

T

T

R

R

D

D

H

H

T

T

E

E

R

K

M

M

L

L

Q

Q

G

G

F

F

G

G

Y

A

P

N

V

L

S

T

R

V

D

E

-

T

-

D

-

A

-

D

-

G

L

V

A

R

T

T

V

I

C

R

L

L

E

E

G

G

G

R

R

G

R

K

L

L

Y

T

G

G

T

Q

G

V

V

I

D

D

V

V

P

P

A

G

D

D

I

P

S

S

A

T

A

A

F

F

L

P

L

L

V

V

A

A

S

L

I

L

A

V

P

P

G

G

S

S

D

D

L

V

T

T

L

I

R

L

H

N

V

V

G

L

W

M

N

N

P

P

T

T

R

R

T

T

G

G

V

L

V

I

E

L

I

T

L

L

R

Q

R

E

M

M

G

G

A

A

D

D

I

I

E

E

V

V

L

I

S

N

T

P

D

R

E

L

V

A

G

G

E

E

P

D

V

V

A

A

D

D

L

L

R

R

V

V

R

R

S

S

A

S

A

T

L

L

R

K

G

G

I

V

A

T

I

V

P

P

E

E

E

D

L

R

V

A

P

P

L

S

A

M

I

I

D
|
D

E

E

F

Y

P

P

A

I

L

L

F

A

I

V

A

A

C

F

A

A

E

E

G

G

E

A

T

T

Q

V

L

M

T

N

G

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

V

A

M

V

A

A

E

N

G

G

L

L

Q

K

T

L

L

N

G

G

V

V

T

D

V

C

E

D

P

E

R

G

E

E

D

T

G

S

V

L

R

V

I

V

V

R

G

G

Q

R

P

P

V

D

-

G

-

K

-

G

L

L

G

G

-

N

-

A

-

S

G

G

G

A

R

A

V

V

H

A

S

T

H

H

T

L

D

D

H
|
H

R
|
R

I

I

A

A

M

M

A

S

F

F

A

L

V

V

A

M

A

G

L

L

R

V

A

S

E

E

A

N

P

P

V

V

E

T

I

V

E

D

A

D

C

A

E

T

N

M

V

I

R

A

T
|
T

S

S

F

F

P

P

G

E

F

F

V

M

E

D

L

L

L

M

R

A

R

G

L

L

G

G

M

A

G

K

V

I

E

E

V

L

active site: K23 (= K24), S24 (= S25), D50 (= D51), N93 (= N95), R123 (= R125), D321 (= D318), E349 (= E346), H399 (= H390), R400 (= R391), T426 (= T417)
binding shikimate-3-phosphate: S24 (= S25), R28 (= R29), T96 (= T98), S168 (= S170), Q170 (= Q172), D321 (= D318), K348 (= K345)

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)
48% identity, 95% coverage: 14:435/444 of query aligns to 18:449/455 of Q9R4E4

query
sites
Q9R4E4

L

L

H

S

G

G

E

T

A

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

V

F

M

M

L

F

G

G

A

G

L

L

A

A

D

S

G

G

T

E

T

T

R

R

I

I

T

T

G

G

M

L

L

L

E

E

G

G

A

E

D

D

V

V

L

I

A

N

T

T

I

G

D

K

V

A

F

M

R

Q

A

A

L

M

G

G

V

A

A

R

I

I

E

R

G

-

P

K

E

E

Q

G

G

D

A

T

V

W

T

I

V

I

H

D

G

G

V

V

G

G

W

N

E

G

G

G

L

L

R

L

P

A

P

P

A

E

R

A

E

P

L

L

D

D

V

F

G

G

N

N

S

A

G
x
A

T

T

S

G

M

C

R

R

L

L

L

T

A

M

G

G

L

L

L

V

A

G

G

V

L

Y

P

D

F

F

D

D

T

S

V

T

L

F

T

I

G

G

D

D

A

A

S

S

L

L

N

T

R

K

R

R

P

P

M

M

R

G

R

R

V

V

T

L

E

N

P

P

L

L

A

R

E

E

M

M

G

G

A

V

R

Q

I

V

T

K

T

S

S

E

D

D

A

G

G

D

T

R

A

L

P

P

L

V

R

T

I

L

H

R

G

G

G

P

S

K

P

T

L

P

A

T

G

P

I

I

D

T

Y

Y

T

R

L

V

P

P

V

M

A

A

S
|
S

A
|
A

Q
|
Q

V

V

K

K

S

S

A

A

L

V

L

L

A

A

G

G

M

L

R

N

A

T

E

P

G

G

H

I

T

T

C

T

V

V

T

I

E

E

P

P

A

I

P

M

T

T

R

R

D

D

H

H

T

T

E

E

R

K

M

M

L

L

Q

Q

G

G

F

F

G

G

Y

A

P

N

V

L

S

T

R

V

D

E

-

T

-

D

-

A

-

D

-

G

L

V

A

R

T

T

V

I

C

R

L

L

E

E

G

G

G

R

R

G

R

K

L

L

Y

T

G

G

T

Q

G

V

V

I

D

D

V

V

P

P

A

G

D

D

I

P

S

S

A

T

A

A

F

F

L

P

L

L

V

V

A

A

S

L

I

L

A

V

P

P

G

G

S

S

D

D

L

V

T

T

L

I

R

L

H

N

V

V

G

L

W

M

N

N

P

P

T

T

R

R

T

T

G

G

V

L

V

I

E

L

I

T

L

L

R

Q

R

E

M

M

G

G

A

A

D

D

I

I

E

E

V

V

L

I

S

N

T

P

D

R

E

L

V

A

G

G

E

E

P

D

V

V

A

A

D

D

L

L

R

R

V

V

R

R

S

S

A

S

A

T

L

L

R

K

G

G

I

V

A

T

I

V

P

P

E

E

E

D

L

R

V

A

P

P

L

S

A

M

I

I

D
|
D

E

E

F

Y

P

P

A

I

L

L

F

A

I

V

A

A

C

F

A

A

E

E

G

G

E

A

T

T

Q

V

L

M

T

N

G

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

V

A

M

V

A

A

E

N

G

G

L

L

Q

K

T

L

L

N

G

G

V

V

T

D

V

C

E

D

P

E

R

G

E

E

D

T

G

S

V

L

R

V

I

V

V

R

G

G

Q

R

P

P

V

D

-

G

-

K

-

G

L

L

G

G

-

N

-

A

-

S

G

G

G

A

R

A

V

V

H

A

S

T

H

H

T

L

D

D

H

H

R

R

I

I

A

A

M

M

A

S

F

F

A

L

V

V

A

M

A

G

L

L

R

V

A

S

E

E

A

N

P

P

V

V

E

T

I

V

E

D

A

D

C

A

E

T

N

M

V

I

R

A

T

T

S

S

F

F

P

P

G

E

F

F

V

M

E

D

L

L

L

M

R

A

R

G

L

L

G

G

M

A

G

K

V

I

E

E

V

L

S29 (= S25) binding 3-phosphoshikimate
R33 (= R29) binding 3-phosphoshikimate
A100 (≠ G97) mutation to G: Confers sensitivity to glyphosate allowing glyphosate to bind in its extended, inhibitory conformation.
S173 (= S170) binding 3-phosphoshikimate
A174 (= A171) binding 3-phosphoshikimate
Q175 (= Q172) binding 3-phosphoshikimate
D326 (= D318) binding 3-phosphoshikimate
K353 (= K345) binding 3-phosphoshikimate

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
31% identity, 96% coverage: 4:429/444 of query aligns to 2:424/426 of 3nvsA

query
sites
3nvsA

E

E

N

S

W

L

R

T

V

L

A

Q

P

P

G

I

G

E

A

L

L

I

H

S

G

G

E

E

A

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

V

L

M

L

L

L

G

A

A

A

L

L

A

A

D

S

G

G

T

T

R

R

I

L

T

T

G

N

M

L

L

L

E

D

G

S

A

D

D
|
D

V

I

L

R

A

H

T

M

I

L

D

N

V

A

F

L

R

T

A

K

L

L

G

G

V

V

A

N

I

Y

E

R

-

L

G

S

P

A

E

D

Q

K

G

T

A

T

V

C

T

E

V

V

H

E

G

G

V

L

G

G

W

Q

E

A

G

F

L

H

R

T

P

T

P

Q

A

P

R

L

E

E

L

L

D

F

V

L

G

G

N
|
N

S

A

G
|
G

T
|
T

S

A

M

M

R

R

L

P

L

L

A

A

G

A

L

A

L

L

A

C

G

L

L

G

P

Q

F

G

D

D

T

Y

V

V

L

L

T

T

G

G

D

E

A
x
P

S

R

L

M

N

K

R
x
E

R
|
R

P

P

M

I

R

G

R
x
H

V

L

T

V

E

D

P

A

L

L

A

R

E
x
Q

M

A

G

G

A

A

R

Q

I

I

T

E

T
x
Y

-

L

S
x
E

D
x
Q

A

E

G

N

T

F

A

P

P

P

L

L

R

R

I

I

H

Q

G

G

G

T

S

G

P

L

L

Q

A

A

G

G

I

T

D

V

Y

T

T

I

L

D

P

G

V

S

A

I

S
|
S

A
x
S

Q
|
Q

V

F

K

L

S

T

A

A

L

F

L

L

L

M

A

S

G

A

M

P

R

L

A

A

E

Q

G

G

H

K

T

V

C

T

V

I

T

K

-

I

-

V

-

G

-

E

-

L

E

V

P
x
S

A

K

P

P

T
x
Y

R

I

D

D

H

I

T

T

E

L

R

H

M

I

L

M

Q

E

G

Q

F

F

G

G

Y

V

P

Q

V

V

-

I

S

N

R

H

D

D

L

Y

A

Q

T

E

V

F

C

V

L

I

E

P

G

A

G

G

R

Q

R

S

L

Y

Y

V

G

S

T

P

G

G

-

Q

V

F

D

L

V

V

P

E

A

G

D

D

I

A

S

S

A
|
A

A

S

F

Y

L

F

L

L

V

A

A

A

S
x
A

I

I

A

K

P

-

G

G

S

G

D

E

L

V

T

K

L

V

R

T

H

G

V

I

G

G

W

K

N

N

P

S

T

I

R

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T

G

G

D

V

I

-

Q

-

F

V

A

E

D

I

A

L

L

R

E

R

K

M

M

G

G

A

A

D

Q

I

I

E

E

V

W

L

-

S

-

T

-

D

-

E

-

V

-

G

G

G

D

E

D

P

Y

V

V

A

I

D

-

L

-

R

-

V

A

R

R

S

R

A

G

A

E

L

L

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N

G

A

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D

E

F

E

N

L

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x
D

A

A

I

-

D

-

E

-

F

-

P

-

A

A

L

M

F

T

I

I

A

A

-

T

A

A

A

L

C

F

A

A

E

K

G

G

E

T

T

T

Q

A

L

I

T

R

G

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

V

A

M

M

A

A

E

T

G

E

L

L

Q

R

T

K

L

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G

G

V

A

T

T

V

V

E

E

P

E

R

G

E

E

D

D

G

F

V

I

R

V

I

I

V

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G

P

Q

P

P

T

V

K

L

L

G

I

G

H

G

A

R

A

V

I

H

D

S

T

H

Y

T

D

D

D

H
|
H

R
|
R

I

M

A

A

M

M

A

C

F

F

A

S

V

L

A

V

A

A

L

L

R

-

A

S

E

D

A

T

P

P

V

V

E

T

I

I

E

N

A

D

C

P

E

K

N

C

V

T

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T
x
K

S

T

F

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D

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A

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L

L

active site: K22 (= K24), S23 (= S25), D49 (= D51), N94 (= N95), P119 (≠ A120), R124 (= R125), H128 (≠ R129), Q135 (≠ E136), Y142 (≠ T143), E144 (≠ S144), A247 (= A240), A255 (≠ S248), D314 (≠ L315), E342 (= E346), H386 (= H390), R387 (= R391), K412 (≠ T417)
binding glyphosate: K22 (= K24), G96 (= G97), R124 (= R125), Q172 (= Q172), D314 (≠ L315), E342 (= E346), R345 (= R349), H386 (= H390), R387 (= R391)
binding magnesium ion: E123 (≠ R124), Q145 (≠ D145)
binding shikimate-3-phosphate: K22 (= K24), S23 (= S25), R27 (= R29), T97 (= T98), S170 (= S170), S171 (≠ A171), Q172 (= Q172), S198 (≠ P193), Y201 (≠ T196), D314 (≠ L315), N337 (≠ E341), K341 (= K345)
binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: S23 (= S25), R27 (= R29), Q172 (= Q172), Y201 (≠ T196), D314 (≠ L315), K341 (= K345)

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)
31% identity, 96% coverage: 4:429/444 of query aligns to 2:424/426 of Q9KRB0

query
sites
Q9KRB0

E

E

N

S

W

L

R

T

V

L

A

Q

P

P

G

I

G

E

A

L

L

I

H

S

G

G

E

E

A

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

V

L

M

L

L

L

G

A

A

A

L

L

A

A

D

S

G

G

T

T

R

R

I

L

T

T

G

N

M

L

L

L

E

D

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A

D

D

D

V

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A

H

T

M

I

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D

N

V

A

F

L

R

T

A

K

L

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G

V

V

A

N

I

Y

E

R

-

L

G

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P

A

E

D

Q

K

G

T

A

T

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C

T

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H

E

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Q

E

A

G

F

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H

R

T

P

T

P

Q

A

P

R

L

E

E

L

L

D

F

V

L

G

G

N

N

S

A

G

G

T

T

S

A

M

M

R

R

L

P

L

L

A

A

G

A

L

A

L

L

A

C

G

L

L

G

P

Q

F

G

D

D

T

Y

V

V

L

L

T

T

G

G

D

E

A

P

S

R

L

M

N

K

R

E

R

R

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P

M

I

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R

H

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L

T

V

E

D

P

A

L

L

A

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A

G

G

A

A

R

Q

I

I

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E

T

Y

-

L

S

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D

Q

A

E

G

N

T

F

A

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P

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R

I

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Q

A

A

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G

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Y

T

T

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G

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A

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|
S

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x
S

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F

K

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A

A

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F

L

L

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A

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A

A

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G

H

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C

T

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-

I

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x
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A

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E

L

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H

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I

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F

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-

I

S

N

R

H

D

D

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Y

A

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F

C

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L

I

E

P

G

A

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G

G

-

Q

V

F

D

L

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V

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E

A

G

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D

I

A

S

S

A

A

A

S

F

Y

L

F

L

L

V

A

A

A

S

A

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I

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P

-

G

G

S

G

D

E

L

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L

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H

G

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G

G

W

K

N

N

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Q

-

F

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A

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A

A

D

Q

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E

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V

-

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G

G

D

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D

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Y

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A

I

D

-

L

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R

-

V

A

R

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S

R

A

G

A

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G

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I

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D

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x
D

A

A

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D

-

E

-

F

-

P

-

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I

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A

-

T

A

A

A

L

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F

A

A

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Q

A

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x
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|
K

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E

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A

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V

K

L

L

G

I

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G

A

R

A

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I

H

D

S

T

H

Y

T

D

D

D

H

H

R

R

I

M

A

A

M

M

A

C

F

F

A

S

V

L

A

V

A

A

L

L

R

-

A

S

E

D

A

T

P

P

V

V

E

T

I

I

E

N

A

D

C

P

E

K

N

C

V

T

R

S

T

K

S

T

F

F

P

P

G

D

F

Y

V

F

E

D

L

K

L

F

R

A

R

Q

L

L

K22 (= K24) binding 3-phosphoshikimate
S23 (= S25) binding 3-phosphoshikimate
R27 (= R29) binding 3-phosphoshikimate
S170 (= S170) binding 3-phosphoshikimate
S171 (≠ A171) binding 3-phosphoshikimate
S198 (≠ P193) binding 3-phosphoshikimate
D314 (≠ L315) binding 3-phosphoshikimate
N337 (≠ E341) binding 3-phosphoshikimate
K341 (= K345) binding 3-phosphoshikimate

6hqvA Pentafunctional arom complex from chaetomium thermophilum (see paper)
31% identity, 98% coverage: 7:440/444 of query aligns to 389:837/1555 of 6hqvA

query
sites
6hqvA

R

R

V

V

A

T

P

P

G

G

-

V

-

P

G

K

A

G

L

L

H

S

G

V

E

T

A

V

R

T

V

P

P

P

G

G

D

S

K

K

S

S

I

I

S

S

H

N

R
|
R

A

A

V

L

M

V

L

L

G

A

A

A

L

L

A

G

D

E

G

G

T

T

R

R

I

I

T

H

G

G

M

L

L

L

E

H

G

S

A

D

D

D

V

V

L

Q

A

Y

T

M

I

L

D

A

V

A

F

I

R

E

A

Q

L

L

-

H

G

G

V

A

A

D

I

F

E

S

G

W

P

E

E

D

Q

A

G

G

A

E

V

I

T

L

V

V

H

V

G

T

V

G

G

K

W

G

E

G

G

K

L

L

R

Q

P

A

P

S

A

K

R

E

E

P

L

L

D

Y

V

L

G

G

N

N

S

A

G

G

T

T

S

A

M

S

R

R

L

F

L

L

A

T

G

S

L

V

A

A

-

L

-

C

-

A

-

P

G

S

L

A

P

V

F

S

D

S

T

T

V

V

L

L

T

T

G

G

D

N

A

A

S

R

L

M

N

K

R

V

R

R

P

P

M

I

R

G

R

A

V

L

T

V

E

D

P

A

L

L

A

R

E

A

M

N

G

G

A

V

R

G

I

V

T

K

T

Y

S

L

D

E

A

K

-

E

G

K

T

S

A

L

P

P

L

V

R

E

I

V

H

D

G

A

S

G

P

G

L

F

A

A

G

G

-

G

-

V

I

I

D

E

Y

L

T

A

L

A

P

T

V

V

A

S

S
|
S

A
x
Q

Q

Y

V

V

K

S

S

S

A

I

L

L

L

M

L

A

A

A

-

P

-

Y

-

A

-

H

-

Q

-

P

-

V

G

T

M

L

R

R

A

L

E

V

G

G

H

G

T

K

C

P

V

I

T

S

E

Q

P

P

A

-

P

-

T

Y

R

I

D

D

H

M

T

T

E

I

R

A

M

M

L

M

Q

A

G

S

F

F

G

G

Y

I

P

K

V

V

S

E

R

R

-

S

-

A

-

E

D

D

L

P

A

N

T

T

V

Y

C

L

L

I

E

P

G

K

G

G

R

V

R

Y

L

K

Y

N

G

P

T

P

G

E

V

Y

D

V

V

V

P

E

A

S

D

D

I

A

S

S

A

A

A

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F

Y

L

P

L

L

V

A

A

V

A

A

S

A

I

I

A

T

P

-

G

G

S

T

D

T

L

C

T

T

L

I

R

P

H

N

V

I

G

G

W

S

N

E

P

S

T

L

R

Q

-

G

-

D

-

A

T

R

G

F

V

A

V

V

E

E

I

V

L

L

R

R

R

P

M

M

G

G

A

C

D

A

I

V

E

E

V

Q

L

T

S

A

T

T

D

S

E

T

-

T

V

V

G

T

G

G

E

P

P

P

V

I

A

G

D

T

L

L

R

K

V

-

R

-

S

-

A

-

L

-

R

-

G

-

I

-

A

A

I

I

P

P

E

H

E

V

L

D

V

M

P

E

L

P

A

M

I

T

D

D

E

A

F

F

P

L

A

T

L

A

F

A

I

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A

L

A

A

C

V

A

A

E

D

G

G

E

T

T

T

Q

Q

L

I

T

T

G

G

A

I

A

A

E

N

L

Q

R

R

V

V

K

K

E

E

S

C

D

N

R

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I

A

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A

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M

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K

E

D

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A

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F

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C

E

N

P

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R

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E

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D

D

G

G

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R

E

I

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V

I

G

G

Q

K

P

P

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Y

L

Q

G

E

G

L

G

R

R

N

-

P

-

V

-

E

-

G

V

I

H

Y

S

C

H

Y

T

D

D

D

H

H

R

R

I

V

A

A

M

M

A

S

F

H

A

S

V

V

A

L

A

S

L

T

R

I

A

S

E

P

A

H

P

P

V

V

E

L

I

I

E

L

A

E

C

R

E

E

N

C

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T

R

A

T

K

S

T

F

W

P

P

G

G

F

W

V

W

E

D

L

I

L

L

R

S

R

Q

L

F

G

-

M

F

G

K

V

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E

Q

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L

D

D

G

G

P

E

H

E

D

D

binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: R413 (= R29), S562 (= S170), Q563 (≠ A171)

Sites not aligning to the query:

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

7tm5B Crystal structure of shikimate-3-phosphate bound 3-phosphoshikimate 1- carboxyvinyltransferase from klebsiella pneumoniae
30% identity, 96% coverage: 4:429/444 of query aligns to 2:423/427 of 7tm5B

query
sites
7tm5B

E

E

N

S

W

L

R

T

V

L

A

Q

P

P

G

I

G

A

A

R

L

V

H

E

G

G

E

T

A

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

V

L

M

L

L

L

G

A

A

A

L

L

A

A

D

R

G

G

T

T

R

V

I

L

T

T

G

N

M

L

L

L

E

D

G

S

A

D

D

D

V

V

L

R

A

H

T

M

I

L

D

N

V

A

F

L

R

S

A

A

L

L

G

G

V

V

A

Q

I

Y

E

T

-

L

G

S

P

A

E

D

Q

R

G

T

A

R

V

C

T

E

V

V

H

T

G

G

V

N

G

G

W

G

E

P

G

L

L

R

R

S

P

A

A

A

R

L

E

E

L

L

D

F

V

L

G

G

N

N

S

A

G

G

T

T

S

A

M

M

R

R

L

P

L

L

A

A

G

A

L

A

L

L

A

C

G

L

L

G

P

S

F

N

D

D

T

I

V

V

L

L

T

T

G

G

D

E

A

P

S

R

L

M

N

K

R

E

R

R

P

P

M

I

R

G

R

H

V

L

T

V

E

D

P

A

L

L

A

R

E

Q

M

G

G

G

A

A

R

Q

I

I

T

D

T

C

-

L

S

E

D

Q

A

E

G

N

T

Y

A

P

P

P

L

L

R

R

I

L

H

R

G

G

S

F

P

Q

L

G

A

G

G

N

I

V

D

E

Y

V

T

D

L

G

P

S

V

V

A
x
S

S
|
S

A

-

Q
|
Q

V

F

K

L

S

T

A

A

L

L

L

M

A

T

G

A

M

P

R

L

A

A

E

P

G

Q

H

D

T

T

C

V

V

I

T

V

-

I

-

K

-

G

-

D

-

L

E

V

P
x
S

A

K

P

P

T
x
Y

R

I

D

D

H

I

T

T

E

L

R

H

M

L

L

M

Q

K

G

T

F

F

G

G

Y

V

P

E

V

V

S

D

R

N

D

Q

L

S

A

Y

T

Q

V

R

C

F

L

V

E

V

G

R

G

G

R

K

R

Q

L

Q

Y

Y

G

Q

T

S

G

P

V

G

D

D

-

Y

-

L

V

V

P

E

A

G

D

D

I

A

S

S

A

A

A

S

F

Y

L

F

L

L

V

A

A

A

A

G

S

A

I

I

A

K

P

G

G

G

S

T

D

-

L

V

T

K

L

V

R

T

H

G

V

I

G

G

W

R

N

N

P

S

T

V

R

Q

T

G

G

D

V

I

-

R

-

F

V

A

E

D

I

V

L

L

R

E

R

K

M

M

G

G

A

A

D

T

I

V

E

T

V

W

L

-

S

-

T

-

D

-

E

-

V

-

G

G

G

D

E

D

P

F

V

I

A

A

D

-

L

-

R

-

V

C

R

T

S

H

A

G

A

E

L

L

R

K

G

A

I

V

A

D

I

M

P

D

E

M

E

N

L

H

V

I

P

P

L

-

A

-

I

-

D
|
D

E

A

F

A

P

M

A

T

L

I

F

A

I

T

A

A

A

L

C

F

A

A

E

Q

G

G

E

T

T

T

Q

T

L

L

T

R

G

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

V

A

M

M

A

A

E

T

G

E

L

L

Q

R

T

K

L

V

G

G

V

A

T

E

V

V

E

E

P

E

R

G

E

E

D

D

G

Y

V

I

R

R

I

I

V

T

G

P

Q

P

P

A

V

K

L

L

G

K

G

Y

G

A

R

E

V

I

H

G

S

T

H

Y

T

N

D

D

H

H

R

R

I

M

A

A

M

M

A

C

F

F

A

S

V

L

A

V

A

A

L

L

R

-

A

S

E

D

A

T

P

P

V

V

E

T

I

I

E

L

A

D

C

P

E

K

N

C

V

T

R

A

T

K

S

T

F

F

P

P

G

D

F

Y

V

F

E

E

L

Q

L

L

R

A

R

R

L

I

binding shikimate-3-phosphate: K22 (= K24), S23 (= S25), R27 (= R29), S169 (≠ A169), S170 (= S170), Q171 (= Q172), S197 (≠ P193), Y200 (≠ T196), D313 (= D318), N336 (≠ E341), K340 (= K345)

7tm6A Crystal structure of shikimate-3-phosphate and glyphosate bound 3- phosphoshikimate 1-carboxyvinyltransferase from klebsiella pneumoniae
30% identity, 96% coverage: 4:429/444 of query aligns to 1:422/426 of 7tm6A

query
sites
7tm6A

E

E

N

S

W

L

R

T

V

L

A

Q

P

P

G

I

G

A

A

R

L

V

H

E

G

G

E

T

A

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

V

L

M

L

L

L

G

A

A

A

L

L

A

A

D

R

G

G

T

T

R

V

I

L

T

T

G

N

M

L

L

L

E

D

G

S

A

D

D

D

V

V

L

R

A

H

T

M

I

L

D

N

V

A

F

L

R

S

A

A

L

L

G

G

V

V

A

Q

I

Y

E

T

-

L

G

S

P

A

E

D

Q

R

G

T

A

R

V

C

T

E

V

V

H

T

G

G

V

N

G

G

W

G

E

P

G

L

L

R

R

S

P

A

A

A

R

L

E

E

L

L

D

F

V

L

G

G

N

N

S

A

G
|
G

T
|
T

S

A

M

M

R

R

L

P

L

L

A

A

G

A

L

A

L

L

A

C

G

L

L

G

P

S

F

N

D

D

T

I

V

V

L

L

T

T

G

G

D

E

A

P

S

R

L

M

N

K

R

E

R
|
R

P

P

M

I

R

G

R

H

V

L

T

V

E

D

P

A

L

L

A

R

E

Q

M

G

G

G

A

A

R

Q

I

I

T

D

T

C

-

L

S

E

D

Q

A

E

G

N

T

Y

A

P

P

P

L

L

R

R

I

L

H

R

G

G

S

F

P

Q

L

G

A

G

G

N

I

V

D

E

Y

V

T

D

L

G

P

S

V

V

A
x
S

S
|
S

A

-

Q
|
Q

V

F

K

L

S

T

A

A

L

L

L

M

A

T

G

A

M

P

R

L

A

A

E

P

G

Q

H

D

T

T

C

V

V

I

T

V

-

I

-

K

-

G

-

D

-

L

E

V

P
x
S

A

K

P

P

T
x
Y

R

I

D

D

H

I

T

T

E

L

R

H

M

L

L

M

Q

K

G

T

F

F

G

G

Y

V

P

E

V

V

S

D

R

N

D

Q

L

S

A

Y

T

Q

V

R

C

F

L

V

E

V

G

R

G

G

R

K

R

Q

L

Q

Y

Y

G

Q

T

S

G

P

V

G

D

D

-

Y

-

L

V

V

P

E

A

G

D

D

I

A

S

S

A

A

A

S

F

Y

L

F

L

L

V

A

A

A

A

G

S

A

I

I

A

K

P

G

G

G

S

T

D

-

L

V

T

K

L

V

R

T

H

G

V

I

G

G

W

R

N

N

P

S

T

V

R

Q

T

G

G

D

V

I

-

R

-

F

V

A

E

D

I

V

L

L

R

E

R

K

M

M

G

G

A

A

D

T

I

V

E

T

V

W

L

-

S

-

T

-

D

-

E

-

V

-

G

G

G

D

E

D

P

F

V

I

A

A

D

-

L

-

R

-

V

C

R

T

S

H

A

G

A

E

L

L

R

K

G

A

I

V

A

D

I

M

P

D

E

M

E

N

L

H

V

I

P

P

L

-

A

-

I

-

D
|
D

E

A

F

A

P

M

A

T

L

I

F

A

I

T

A

A

A

L

C

F

A

A

E

Q

G

G

E

T

T

T

Q

T

L

L

T

R

G

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

V

A

M

M

A

A

E

T

G

E

L

L

Q

R

T

K

L

V

G

G

V

A

T

E

V

V

E

E

P

E

R

G

E

E

D

D

G

Y

V

I

R

R

I

I

V

T

G

P

Q

P

P

A

V

K

L

L

G

K

G

Y

G

A

R

E

V

I

H

G

S

T

H

Y

T

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

A

C

F

F

A

S

V

L

A

V

A

A

L

L

R

-

A

S

E

D

A

T

P

P

V

V

E

T

I

I

E

L

A

D

C

P

E

K

N

C

V

T

R

A

T

K

S

T

F

F

P

P

G

D

F

Y

V

F

E

E

L

Q

L

L

R

A

R

R

L

I

binding glyphosate: K21 (= K24), G95 (= G97), R123 (= R125), Q170 (= Q172), D312 (= D318), E340 (= E346), R343 (= R349), H384 (= H390), R385 (= R391)
binding shikimate-3-phosphate: S22 (= S25), R26 (= R29), T96 (= T98), S168 (≠ A169), S169 (= S170), Q170 (= Q172), S196 (≠ P193), Y199 (≠ T196), D312 (= D318), N335 (≠ E341), K339 (= K345)

2pq9A E. Coli epsps liganded with (r)-difluoromethyl tetrahedral reaction intermediate analog (see paper)
30% identity, 96% coverage: 4:429/444 of query aligns to 2:423/427 of 2pq9A

query
sites
2pq9A

E

E

N

S

W

L

R

T

V

L

A

Q

P

P

G

I

G

A

A

R

L

V

H

D

G

G

E

T

A

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

V

L

M

L

L

L

G

A

A

A

L

L

A

A

D

H

G

G

T

K

T

T

R

V

I

L

T

T

G

N

M

L

L

L

E

D

G

S

A

D

D
|
D

V

V

L

R

A

H

T

M

I

L

D

N

V

A

F

L

R

T

A

A

L

L

G

G

V

V

A

S

I

Y

E

T

-

L

G

S

P

A

E

D

Q

R

G

T

A

R

V

C

T

E

V

I

H

I

G

G

V

N

G

G

W

G

E

P

G

L

L

H

R

A

P

E

P

G

A

A

R

L

E

E

L

L

D

F

V

L

G

G

N
|
N

S

A

G
|
G

T
|
T

S

A

M

M

R

R

L

P

L

L

A

A

G

A

L

A

L

L

A

C

G

L

L

G

P

S

F

N

D

D

T

I

V

V

L

L

T

T

G

G

D

E

A
x
P

S

R

L

M

N

K

R

E

R
|
R

P

P

M

I

R

G

R

H

V

L

T

V

E

D

P

A

L

L

A

R

E

L

M

G

G

G

A

A

R

K

I

I

T

T

T

Y

-

L

S

E

D

Q

A

E

G

N

T

Y

A

P

P

P

L

L

R

R

I

L

H

Q

G

G

S

F

P

T

L

G

A

G

G

N

I

V

D

D

Y

V

T

D

L

G

P

S

V

V

A
x
S

S
|
S

A

-

Q
|
Q

V

F

K

L

S

T

A

A

L

L

L

M

A

T

G

A

M

P

R

L

A

A

E

P

G

E

H

D

T

T

C

V

V

I

-

R

-

I

-

K

-

G

-

D

T

L

E

V

P
x
S

A

K

P

P

T
x
Y

R

I

D

D

H

I

T

T

E

L

R

N

M

L

L

M

Q

K

G

T

F

F

G

G

Y

V

P

E

V

I

-

E

S

N

R

Q

D

H

L

Y

A

Q

T

Q

V

F

C

V

L

V

E

K

G

G

R

Q

R

S

L

Y

Y

Q

G

S

T

P

G

G

V

T

D

Y

-

L

V

V

P

E

A

G

D

D

I

A

S

S

A

A

A

S

F

Y

L

F

L

L

V

A

A

A

S

A

I

I

A

K

P

G

G

G

S

T

D

-

L

V

T

K

L

V

R

T

H

G

V

I

G

G

W

R

N

N

P

S

T

M

R

Q

T

G

G

D

V

I

-

R

-

F

V

A

E

D

I

V

L

L

R

E

R

K

M

M

G

G

A

A

D

T

I

I

E

C

V

W

L

-

S

-

T

-

D

-

E

-

V

-

G

G

G

D

E

D

P

Y

V

I

A

S

D

C

L

T

R

R

V

-

R

-

S

-

A

G

A

E

L

L

R

N

G

A

I

I

A

D

I

M

P

D

E

M

E

N

L

H

V

I

P

P

L

-

A

-

I

-

D
|
D

E

A

F

A

P

M

A

T

L

I

F

A

I

T

A

A

A

L

C

F

A

A

E

K

G

G

E

T

T

T

Q

T

L

L

T

R

G

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

V

A

M

M

A

A

E

T

G

E

L

L

Q

R

T

K

L

V

G

G

V

A

T

E

V

V

E

E

P

E

R

G

E

H

D

D

G

Y

V

I

R

R

I

I

V

T

G

P

Q

P

P

E

V

K

L

L

G

N

G

F

G

A

R

E

V

I

H

A

S

T

H

Y

T

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

A

C

F

F

A

S

V

L

A

V

A

A

L

L

R

-

A

S

E

D

A

T

P

P

V

V

E

T

I

I

E

L

A

D

C

P

E

K

N

C

V

T

R

A

T
x
K

S

T

F

F

P

P

G

D

F

Y

V

F

E

E

L

Q

L

L

R

A

R

R

L

I

active site: K22 (= K24), S23 (= S25), D49 (= D51), N94 (= N95), P119 (≠ A120), R124 (= R125), D313 (= D318), E341 (= E346), H385 (= H390), R386 (= R391), K411 (≠ T417)
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 (= G97), T97 (= T98), R124 (= R125), S169 (≠ A169), S170 (= S170), Q171 (= Q172), S197 (≠ P193), Y200 (≠ T196), D313 (= D318), N336 (≠ E341), K340 (= K345), R344 (= R349), H385 (= H390), R386 (= R391), K411 (≠ T417)

2aa9A Epsp synthase liganded with shikimate (see paper)
30% identity, 96% coverage: 4:429/444 of query aligns to 2:423/427 of 2aa9A

query
sites
2aa9A

E

E

N

S

W

L

R

T

V

L

A

Q

P

P

G

I

G

A

A

R

L

V

H

D

G

G

E

T

A

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

V

L

M

L

L

L

G

A

A

A

L

L

A

A

D

H

G

G

T

K

T

T

R

V

I

L

T

T

G

N

M

L

L

L

E

D

G

S

A

D

D
|
D

V

V

L

R

A

H

T

M

I

L

D

N

V

A

F

L

R

T

A

A

L

L

G

G

V

V

A

S

I

Y

E

T

-

L

G

S

P

A

E

D

Q

R

G

T

A

R

V

C

T

E

V

I

H

I

G

G

V

N

G

G

W

G

E

P

G

L

L

H

R

A

P

E

P

G

A

A

R

L

E

E

L

L

D

F

V

L

G

G

N
|
N

S

A

G

G

T
|
T

S

A

M

M

R

R

L

P

L

L

A

A

G

A

L

A

L

L

A

C

G

L

L

G

P

S

F

N

D

D

T

I

V

V

L

L

T

T

G

G

D

E

A
x
P

S

R

L

M

N

K

R

E

R
|
R

P

P

M

I

R

G

R

H

V

L

T

V

E

D

P

A

L

L

A

R

E

L

M

G

G

G

A

A

R

K

I

I

T

T

T

Y

-

L

S

E

D

Q

A

E

G

N

T

Y

A

P

P

P

L

L

R

R

I

L

H

Q

G

G

S

F

P

T

L

G

A

G

G

N

I

V

D

D

Y

V

T

D

L

G

P

S

V

V

A

S

S

S

A

-

Q
|
Q

V

F

K

L

S

T

A

A

L

L

L

M

A

T

G

A

M

P

R

L

A

A

E

P

G

E

H

D

T

T

C

V

V

I

-

R

-

I

-

K

-

G

-

D

T

L

E

V

P

S

A

K

P

P

T
x
Y

R

I

D

D

H

I

T

T

E

L

R

N

M

L

L

M

Q

K

G

T

F

F

G

G

Y

V

P

E

V

I

-

E

S

N

R

Q

D

H

L

Y

A

Q

T

Q

V

F

C

V

L

V

E

K

G

G

R

Q

R

S

L

Y

Y

Q

G

S

T

P

G

G

V

T

D

Y

-

L

V

V

P

E

A

G

D

D

I

A

S

S

A

A

A

S

F

Y

L

F

L

L

V

A

A

A

S

A

I

I

A

K

P

G

G

G

S

T

D

-

L

V

T

K

L

V

R

T

H

G

V

I

G

G

W

R

N

N

P

S

T

M

R

Q

T

G

G

D

V

I

-

R

-

F

V

A

E

D

I

V

L

L

R

E

R

K

M

M

G

G

A

A

D

T

I

I

E

C

V

W

L

-

S

-

T

-

D

-

E

-

V

-

G

G

G

D

E

D

P

Y

V

I

A

S

D

C

L

T

R

R

V

-

R

-

S

-

A

G

A

E

L

L

R

N

G

A

I

I

A

D

I

M

P

D

E

M

E

N

L

H

V

I

P

P

L

-

A

-

I

-

D
|
D

E

A

F

A

P

M

A

T

L

I

F

A

I

T

A

A

A

L

C

F

A

A

E

K

G

G

E

T

T

T

Q

T

L

L

T

R

G

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

V

A

M

M

A

A

E

T

G

E

L

L

Q

R

T

K

L

V

G

G

V

A

T

E

V

V

E

E

P

E

R

G

E

H

D

D

G

Y

V

I

R

R

I

I

V

T

G

P

Q

P

P

E

V

K

L

L

G

N

G

F

G

A

R

E

V

I

H

A

S

T

H

Y

T

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

A

C

F

F

A

S

V

L

A

V

A

A

L

L

R

-

A

S

E

D

A

T

P

P

V

V

E

T

I

I

E

L

A

D

C

P

E

K

N

C

V

T

R

A

T
x
K

S

T

F

F

P

P

G

D

F

Y

V

F

E

E

L

Q

L

L

R

A

R

R

L

I

active site: K22 (= K24), S23 (= S25), D49 (= D51), N94 (= N95), P119 (≠ A120), R124 (= R125), D313 (= D318), E341 (= E346), H385 (= H390), R386 (= R391), K411 (≠ T417)
binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: K22 (= K24), S23 (= S25), R27 (= R29), T97 (= T98), Q171 (= Q172), Y200 (≠ T196), D313 (= D318), K340 (= K345)

1x8tA Epsps liganded with the (r)-phosphonate analog of the tetrahedral reaction intermediate (see paper)
30% identity, 96% coverage: 4:429/444 of query aligns to 2:423/427 of 1x8tA

query
sites
1x8tA

E

E

N

S

W

L

R

T

V

L

A

Q

P

P

G

I

G

A

A

R

L

V

H

D

G

G

E

T

A

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

V

L

M

L

L

L

G

A

A

A

L

L

A

A

D

H

G

G

T

K

T

T

R

V

I

L

T

T

G

N

M

L

L

L

E

D

G

S

A

D

D
|
D

V

V

L

R

A

H

T

M

I

L

D

N

V

A

F

L

R

T

A

A

L

L

G

G

V

V

A

S

I

Y

E

T

-

L

G

S

P

A

E

D

Q

R

G

T

A

R

V

C

T

E

V

I

H

I

G

G

V

N

G

G

W

G

E

P

G

L

L

H

R

A

P

E

P

G

A

A

R

L

E

E

L

L

D

F

V

L

G

G

N
|
N

S

A

G

G

T
|
T

S

A

M

M

R

R

L

P

L

L

A

A

G

A

L

A

L

L

A

C

G

L

L

G

P

S

F

N

D

D

T

I

V

V

L

L

T

T

G

G

D

E

A
x
P

S

R

L

M

N

K

R

E

R
|
R

P

P

M

I

R

G

R

H

V

L

T

V

E

D

P

A

L

L

A

R

E

L

M

G

G

G

A

A

R

K

I

I

T

T

T

Y

-

L

S

E

D

Q

A

E

G

N

T

Y

A

P

P

P

L

L

R

R

I

L

H

Q

G

G

S

F

P

T

L

G

A

G

G

N

I

V

D

D

Y

V

T

D

L

G

P

S

V

V

A
x
S

S
|
S

A

-

Q
|
Q

V

F

K

L

S

T

A

A

L

L

L

M

A

T

G

A

M

P

R

L

A

A

E

P

G

E

H

D

T

T

C

V

V

I

-

R

-

I

-

K

-

G

-

D

T

L

E

V

P
x
S

A

K

P

P

T
x
Y

R

I

D

D

H

I

T

T

E

L

R

N

M

L

L

M

Q

K

G

T

F

F

G

G

Y

V

P

E

V

I

-

E

S

N

R

Q

D

H

L

Y

A

Q

T

Q

V

F

C

V

L

V

E

K

G

G

R

Q

R

S

L

Y

Y

Q

G

S

T

P

G

G

V

T

D

Y

-

L

V

V

P

E

A

G

D

D

I

A

S

S

A

A

A

S

F

Y

L

F

L

L

V

A

A

A

S

A

I

I

A

K

P

G

G

G

S

T

D

-

L

V

T

K

L

V

R

T

H

G

V

I

G

G

W

R

N

N

P

S

T

M

R

Q

T

G

G

D

V

I

-

R

-

F

V

A

E

D

I

V

L

L

R

E

R

K

M

M

G

G

A

A

D

T

I

I

E

C

V

W

L

-

S

-

T

-

D

-

E

-

V

-

G

G

G

D

E

D

P

Y

V

I

A

S

D

C

L

T

R

R

V

-

R

-

S

-

A

G

A

E

L

L

R

N

G

A

I

I

A

D

I

M

P

D

E

M

E

N

L

H

V

I

P

P

L

-

A

-

I

-

D
|
D

E

A

F

A

P

M

A

T

L

I

F

A

I

T

A

A

A

L

C

F

A

A

E

K

G

G

E

T

T

T

Q

T

L

L

T

R

G

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

V

A

M

M

A

A

E

T

G

E

L

L

Q

R

T

K

L

V

G

G

V

A

T

E

V

V

E

E

P

E

R

G

E

H

D

D

G

Y

V

I

R

R

I

I

V

T

G

P

Q

P

P

E

V

K

L

L

G

N

G

F

G

A

R

E

V

I

H

A

S

T

H

Y

T

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

A

C

F

F

A

S

V

L

A

V

A

A

L

L

R

-

A

S

E

D

A

T

P

P

V

V

E

T

I

I

E

L

A

D

C

P

E

K

N

C

V

T

R

A

T
x
K

S

T

F

F

P

P

G

D

F

Y

V

F

E

E

L

Q

L

L

R

A

R

R

L

I

active site: K22 (= K24), S23 (= S25), D49 (= D51), N94 (= N95), P119 (≠ A120), R124 (= R125), D313 (= D318), E341 (= E346), H385 (= H390), R386 (= R391), K411 (≠ T417)
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 (= T98), S169 (≠ A169), S170 (= S170), Q171 (= Q172), S197 (≠ P193), Y200 (≠ T196), D313 (= D318), N336 (≠ E341), K340 (= K345), R344 (= R349), H385 (= H390), R386 (= R391)

1x8rA Epsps liganded with the (s)-phosphonate analog of the tetrahedral reaction intermediate (see paper)
30% identity, 96% coverage: 4:429/444 of query aligns to 2:423/427 of 1x8rA

query
sites
1x8rA

E

E

N

S

W

L

R

T

V

L

A

Q

P

P

G

I

G

A

A

R

L

V

H

D

G

G

E

T

A

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

V

L

M

L

L

L

G

A

A

A

L

L

A

A

D

H

G

G

T

K

T

T

R

V

I

L

T

T

G

N

M

L

L

L

E

D

G

S

A

D

D
|
D

V

V

L

R

A

H

T

M

I

L

D

N

V

A

F

L

R

T

A

A

L

L

G

G

V

V

A

S

I

Y

E

T

-

L

G

S

P

A

E

D

Q

R

G

T

A

R

V

C

T

E

V

I

H

I

G

G

V

N

G

G

W

G

E

P

G

L

L

H

R

A

P

E

P

G

A

A

R

L

E

E

L

L

D

F

V

L

G

G

N
|
N

S

A

G
|
G

T
|
T

S

A

M

M

R

R

L

P

L

L

A

A

G

A

L

A

L

L

A

C

G

L

L

G

P

S

F

N

D

D

T

I

V

V

L

L

T

T

G

G

D

E

A
x
P

S

R

L

M

N

K

R

E

R
|
R

P

P

M

I

R

G

R

H

V

L

T

V

E

D

P

A

L

L

A

R

E

L

M

G

G

G

A

A

R

K

I

I

T

T

T

Y

-

L

S

E

D

Q

A

E

G

N

T

Y

A

P

P

P

L

L

R

R

I

L

H

Q

G

G

S

F

P

T

L

G

A

G

G

N

I

V

D

D

Y

V

T

D

L

G

P

S

V

V

A
x
S

S
|
S

A

-

Q
|
Q

V

F

K

L

S

T

A

A

L

L

L

M

A

T

G

A

M

P

R

L

A

A

E

P

G

E

H

D

T

T

C

V

V

I

-

R

-

I

-

K

-

G

-

D

T

L

E

V

P
x
S

A

K

P

P

T
x
Y

R

I

D

D

H

I

T

T

E

L

R

N

M

L

L

M

Q

K

G

T

F

F

G

G

Y

V

P

E

V

I

-

E

S

N

R

Q

D

H

L

Y

A

Q

T

Q

V

F

C

V

L

V

E

K

G

G

R

Q

R

S

L

Y

Y

Q

G

S

T

P

G

G

V

T

D

Y

-

L

V

V

P

E

A

G

D

D

I

A

S

S

A

A

A

S

F

Y

L

F

L

L

V

A

A

A

S

A

I

I

A

K

P

G

G

G

S

T

D

-

L

V

T

K

L

V

R

T

H

G

V

I

G

G

W

R

N

N

P

S

T

M

R

Q

T

G

G

D

V

I

-

R

-

F

V

A

E

D

I

V

L

L

R

E

R

K

M

M

G

G

A

A

D

T

I

I

E

C

V

W

L

-

S

-

T

-

D

-

E

-

V

-

G

G

G

D

E

D

P

Y

V

I

A

S

D

C

L

T

R

R

V

-

R

-

S

-

A

G

A

E

L

L

R

N

G

A

I

I

A

D

I

M

P

D

E

M

E

N

L

H

V

I

P

P

L

-

A

-

I

-

D
|
D

E

A

F

A

P

M

A

T

L

I

F

A

I

T

A

A

A

L

C

F

A

A

E

K

G

G

E

T

T

T

Q

T

L

L

T

R

G

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

V

A

M

M

A

A

E

T

G

E

L

L

Q

R

T

K

L

V

G

G

V

A

T

E

V

V

E

E

P

E

R

G

E

H

D

D

G

Y

V

I

R

R

I

I

V

T

G

P

Q

P

P

E

V

K

L

L

G

N

G

F

G

A

R

E

V

I

H

A

S

T

H

Y

T

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

A

C

F

F

A

S

V

L

A

V

A

A

L

L

R

-

A

S

E

D

A

T

P

P

V

V

E

T

I

I

E

L

A

D

C

P

E

K

N

C

V

T

R

A

T
x
K

S

T

F

F

P

P

G

D

F

Y

V

F

E

E

L

Q

L

L

R

A

R

R

L

I

active site: K22 (= K24), S23 (= S25), D49 (= D51), N94 (= N95), P119 (≠ A120), R124 (= R125), D313 (= D318), E341 (= E346), H385 (= H390), R386 (= R391), K411 (≠ T417)
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 (= G97), T97 (= T98), R124 (= R125), S169 (≠ A169), S170 (= S170), Q171 (= Q172), S197 (≠ P193), Y200 (≠ T196), D313 (= D318), N336 (≠ E341), K340 (= K345), E341 (= E346), H385 (= H390), K411 (≠ T417)

Query Sequence

>WP_011813374.1 NCBI__GCF_000015585.1:WP_011813374.1
MEGENWRVAPGGALHGEARVPGDKSISHRAVMLGALADGTTRITGMLEGADVLATIDVFR
ALGVAIEGPEQGAVTVHGVGWEGLRPPARELDVGNSGTSMRLLAGLLAGLPFDTVLTGDA
SLNRRPMRRVTEPLAEMGARITTSDAGTAPLRIHGGSPLAGIDYTLPVASAQVKSALLLA
GMRAEGHTCVTEPAPTRDHTERMLQGFGYPVSRDLATVCLEGGRRLYGTGVDVPADISSA
AFLLVAASIAPGSDLTLRHVGWNPTRTGVVEILRRMGADIEVLSTDEVGGEPVADLRVRS
AALRGIAIPEELVPLAIDEFPALFIAAACAEGETQLTGAAELRVKESDRIAVMAEGLQTL
GVTVEPREDGVRIVGQPVLGGGRVHSHTDHRIAMAFAVAALRAEAPVEIEACENVRTSFP
GFVELLRRLGMGVEVDGPHDRGTA

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