SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_013459745.1 NCBI__GCF_000183725.1:WP_013459745.1 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)

4egrA 2.50 angstrom resolution structure of 3-phosphoshikimate 1- carboxyvinyltransferase (aroa) from coxiella burnetii in complex with phosphoenolpyruvate
43% identity, 93% coverage: 22:416/425 of query aligns to 22:419/434 of 4egrA

query
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4egrA

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active site: K23 (= K23), S24 (= S24), D50 (= D50), N95 (= N90), R125 (= R120), D313 (= D312), E341 (= E340), H384 (= H383), R385 (= R384), T411 (= T408)
binding phosphoenolpyruvate: K23 (= K23), G97 (= G92), T98 (= T93), R125 (= R120), D313 (= D312), E341 (= E340), R344 (= R343), R385 (= R384)

Q83E11 3-phosphoshikimate 1-carboxyvinyltransferase; 5-enolpyruvylshikimate-3-phosphate synthase; EPSP synthase; EPSPS; EC 2.5.1.19 from Coxiella burnetii (strain RSA 493 / Nine Mile phase I)
42% identity, 93% coverage: 22:416/425 of query aligns to 20:421/438 of Q83E11

query
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Q83E11

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K21 (= K23) binding phosphoenolpyruvate
S22 (= S24) binding 3-phosphoshikimate
R26 (= R28) binding 3-phosphoshikimate
NSGT 93:96 (= NSGT 90:93) Phosphoenolpyruvate
G95 (= G92) binding phosphoenolpyruvate
T96 (= T93) binding phosphoenolpyruvate
R123 (= R120) binding phosphoenolpyruvate
S167 (= S165) binding 3-phosphoshikimate
A168 (= A166) binding 3-phosphoshikimate
Q169 (= Q167) binding 3-phosphoshikimate; binding phosphoenolpyruvate
D315 (= D312) binding 3-phosphoshikimate
K342 (= K339) binding 3-phosphoshikimate
R346 (= R343) binding phosphoenolpyruvate
R387 (= R384) 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
42% identity, 93% coverage: 22:416/425 of query aligns to 22:423/440 of 3slhD

query
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3slhD

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active site: K23 (= K23), S24 (= S24), D50 (= D50), N95 (= N90), R125 (= R120), D317 (= D312), E345 (= E340), H388 (= H383), R389 (= R384), T415 (= T408)
binding glyphosate: K23 (= K23), G97 (= G92), T98 (= T93), R125 (= R120), Q171 (= Q167), D317 (= D312), E345 (= E340), R348 (= R343), H388 (= H383), R389 (= R384)
binding shikimate-3-phosphate: S24 (= S24), R28 (= R28), S169 (= S165), Q171 (= Q167), R196 (= R192), D317 (= D312), K344 (= K339)
binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: S24 (= S24), R28 (= R28), T98 (= T93), Q171 (= Q167), R196 (= R192), D317 (= D312), K344 (= K339)

Q9S400 3-phosphoshikimate 1-carboxyvinyltransferase; 5-enolpyruvylshikimate-3-phosphate synthase; EPSP synthase; EPSPS; EC 2.5.1.19 from Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4) (see paper)
41% identity, 93% coverage: 22:418/425 of query aligns to 19:422/427 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

A

G

V

S

L

L

A

A

E

E

G

G

E

E

S

T

R

K

V

V

E

Y

N

D

F

I

L

L

R

R

A

G

E

E

D

D

T

V

L

L

N

S

T

T

L

M

K

Q

I

V

V

F

G

R

H

D

L

L

G

G

A

V

Q

E

I

I

H

E

D

D

D

K

G

D

E

G

V

V

I

I

T

T

I

I

R

Q

S

G

-

V

-

G

-

M

N

A

G

G

I

L

Q

K

E

A

T

P

S

Q

E

N

I

A

L

L

D

N

C

M

G

G

N

N

S

S

G

G

T

T

G

S

M

I

R

R

L

L

F

I

C

S

G

G

L

V

L

L

S

A

S

G

A

A

E

D

G

F

H

E

F

V

V

E

L

M

T

F

G

G

D

D

E

D

Y

S

L

L

K

S

R

K

R

R

P

P

M

M

K

D

R

R

V

V

T

T

Q

L

P

P

L

L

R

K

S

K

I

M

G

G

A

V

K

S

L

I

D

S

G

G

R

Q

N

T

N

E

G

R

D

D

L

L

A

P

P

P

L

L

S

R

I

L

R

K

G

G

A

T

-

K

S

N

L

L

K

R

A

P

F

I

D

H

Y

Y

V

E

S

L

P

P

I

I

A

A

S
|
S

A
|
A

Q
|
Q

V

V

K

K

S

S

A

A

M

L

M

M

L

F

A

A

L

L

R

Q

S

A

D

K

G

G

V

E

C

S

T

V

F

I

R

I

E

E

P

K

E

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

R

H

V

L

E

S

I

V

N

D

G

G

L

-

E

-

T

-

K

K

I

K

W

I

P

T

L

V

E

Q

A

G

P

P

-

Q

-

K

L

L

K

T

P

G

L

Q

N

K

I

V

R

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

T

A

P

P

N

N

S

S

S

R

T

L

L

V

I

L

E

Q

G

N

V

V

T

G

L

I

N

N

P

E

T

T

R

R

I

T

E

G

A

I

F

I

K

D

V

V

L

I

E

R

R

A

M

M

G

G

A

G

K

K

I

L

T

E

Y

I

T

T

L

-

N

-

D

-

E

-

R

E

Y

I

E

D

P

P

I

V

-

A

-

K

-

S

G

A

T

T

I

L

R

I

V

V

E

E

H

S

A

S

P

D

L

L

H

K

A

G

V

T

T

E

V

I

E

G

N

A

-

L

I

I

A

P

W

R

L

L

I

I

D
|
D

E

E

L

L

P

P

A

I

L

I

S

A

I

L

A

L

M

A

A

T

C

Q

A

A

E

Q

G

G

K

V

S

T

I

V

I

I

K

K

N

D

A

A

E

E

L

L

R

K

V

V

K
|
K

E

E

S

T

D

D

R

R

I

I

K

Q

T

V

V

V

V

A

D

D

N

A

L

L

N

N

L

S

C

M

G

G

I

A

E

D

T

I

E

T

E

P

Y

T

P

A

D

D

G

G

Y

M

A

I

V

I

I

K

G

G

-

K

G

S

E

A

L

L

K

H

S

G

A

A

R

R

V

V

N

N

S

T

F

F

G

G

D

D

H

H

R

R

I

I

A

G

M

M

S

M

F

T

L

A

I

I

G

A

L

L

K

L

C

V

G

A

-

D

-

G

-

E

M

V

E

E

V

L

E

D

D

R

I

A

E

E

C

A

I

I

N

N

T

T

S

S

F

Y

P

P

N

S

F

F

E

D

L

D

L

L

E

E

S21 (= S24) binding 3-phosphoshikimate
R25 (= R28) binding 3-phosphoshikimate
S166 (= S165) binding 3-phosphoshikimate
A167 (= A166) binding 3-phosphoshikimate
Q168 (= Q167) binding 3-phosphoshikimate
D312 (= D312) binding 3-phosphoshikimate
K339 (= K339) binding 3-phosphoshikimate

1rf6A Structural studies of streptococcus pneumoniae epsp synthase in s3p- glp bound state (see paper)
41% identity, 93% coverage: 22:418/425 of query aligns to 19:422/427 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

A

G

V

S

L

L

A

A

E

E

G

G

E

E

S

T

R

K

V

V

E

Y

N

D

F

I

L

L

R

R

A

G

E

E

D
|
D

T

V

L

L

N

S

T

T

L

M

K

Q

I

V

V

F

G

R

H

D

L

L

G

G

A

V

Q

E

I

I

H

E

D

D

D

K

G

D

E

G

V

V

I

I

T

T

I

V

R

Q

S

G

-

V

-

G

-

M

N

A

G

G

I

L

Q

K

E

A

T

P

S

Q

E

N

I

A

L

L

D

N

C

M

G

G

N
|
N

S

S

G
|
G

T
|
T

G

S

M

I

R

R

L

L

F

I

C

S

G

G

L

V

L

L

S

A

S

G

A

A

E

D

G

F

H

E

F

V

V

E

L

M

T

F

G

G

D

D

E
x
D

Y

S

L

L

K

S

R

K

R
|
R

P

P

M

M

K

D

R

R

V

V

T

T

Q

L

P

P

L

L

R

K

S

K

I

M

G

G

A

V

K

S

L

I

D

S

G

G

R

Q

N

T

N

E

G

R

D

D

L

L

A

P

P

P

L

L

S

R

I

L

R

K

G

G

A

T

-

K

S

N

L

L

K

R

A

P

F

I

D

H

Y

Y

V

E

S

L

P

P

I

I

A

A

S
|
S

A

A

Q
|
Q

V

V

K

K

S

S

A

A

M

L

M

M

L

F

A

A

L

L

R

Q

S

A

D

K

G

G

V

E

C

S

T

V

F

I

R

I

E

E

P

K

E

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

R

H

V

L

E

S

I

V

N

D

G

G

L

-

E

-

T

-

K

K

I

K

W

I

P

T

L

V

E

Q

A

G

P

P

-

Q

-

K

L

L

K

T

P

G

L

Q

N

K

I

V

R

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

T

A

P

P

N

N

S

S

S

R

T

L

L

V

I

L

E

Q

G

N

V

V

T

G

L

I

N

N

P

E

T

T

R

R

I

T

E

G

A

I

F

I

K

D

V

V

L

I

E

R

R

A

M

M

G

G

A

G

K

K

I

L

T

E

Y

I

T

T

L

-

N

-

D

-

E

-

R

E

Y

I

E

D

P

P

I

V

-

A

-

K

-

S

G

A

T

T

I

L

R

I

V

V

E

E

H

S

A

S

P

D

L

L

H

K

A

G

V

T

T

E

V

I

-

C

E

G

E

A

N

L

I

I

A

P

W

R

L

L

I
|
I

D
|
D

E

E

L

L

P

P

A

I

L

I

S

A

I

L

A

L

M

A

A

T

C

Q

A

A

E

Q

G

G

K

V

S

T

I

V

I

I

K

K

N

D

A

A

E

E

L

L

R

K

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

I

I

K

Q

T

V

V

V

V

A

D

D

N

A

L

L

N

N

L

S

C

M

G

G

I

A

E

D

T

I

E

T

E

P

Y

T

P

A

D

D

G

G

Y

M

A

I

V

I

I

K

G

G

-

K

G

S

E

A

L

L

K

H

S

G

A

A

R

R

V

V

N

N

S

T

F

F

G

G

D

D

H
|
H

R
|
R

I

I

A

G

M

M

S

M

F

T

L

A

I

I

G

A

L

L

K

L

C

V

G

A

-

D

-

G

-

E

M

V

E

E

V

L

E

D

D

R

I

A

E

E

C

A

I

I

N

N

T
|
T

S

S

F

Y

P

P

N

S

F

F

E

D

L

D

L

L

E

E

active site: K20 (= K23), S21 (= S24), D47 (= D50), N90 (= N90), D115 (≠ E115), R120 (= R120), D312 (= D312), E340 (= E340), H384 (= H383), R385 (= R384), T412 (= T408)
binding glyphosate: K20 (= K23), G92 (= G92), T93 (= T93), R120 (= R120), Q168 (= Q167), D312 (= D312), E340 (= E340), R343 (= R343), H384 (= H383), R385 (= R384)
binding shikimate-3-phosphate: S21 (= S24), R25 (= R28), S166 (= S165), Q168 (= Q167), R193 (= R192), I311 (= I311), D312 (= D312), K339 (= K339)

1rf4A Structural studies of streptococcus pneumoniae epsp synthase, tetrahedral intermediate bound state (see paper)
41% identity, 93% coverage: 22:418/425 of query aligns to 19:422/427 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

A

G

V

S

L

L

A

A

E

E

G

G

E

E

S

T

R

K

V

V

E

Y

N

D

F

I

L

L

R

R

A

G

E

E

D
|
D

T

V

L

L

N

S

T

T

L

M

K

Q

I

V

V

F

G

R

H

D

L

L

G

G

A

V

Q

E

I

I

H

E

D

D

D

K

G

D

E

G

V

V

I

I

T

T

I

V

R

Q

S

G

-

V

-

G

-

M

N

A

G

G

I

L

Q

K

E

A

T

P

S

Q

E

N

I

A

L

L

D

N

C

M

G

G

N
|
N

S

S

G
|
G

T
|
T

G

S

M

I

R

R

L

L

F

I

C

S

G

G

L

V

L

L

S

A

S

G

A

A

E

D

G

F

H

E

F

V

V

E

L

M

T

F

G

G

D

D

E
x
D

Y

S

L

L

K

S

R

K

R
|
R

P

P

M

M

K

D

R

R

V

V

T

T

Q

L

P

P

L

L

R

K

S

K

I

M

G

G

A

V

K

S

L

I

D

S

G

G

R

Q

N

T

N

E

G

R

D

D

L

L

A

P

P

P

L

L

S

R

I

L

R

K

G

G

A

T

-

K

S

N

L

L

K

R

A

P

F

I

D

H

Y

Y

V

E

S

L

P

P

I

I

A

A

S
|
S

A
|
A

Q
|
Q

V

V

K

K

S

S

A

A

M

L

M

M

L

F

A

A

L

L

R

Q

S

A

D

K

G

G

V

E

C

S

T

V

F

I

R

I

E

E

P

K

E

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

R

H

V

L

E

S

I

V

N

D

G

G

L

-

E

-

T

-

K

K

I

K

W

I

P

T

L

V

E

Q

A

G

P

P

-

Q

-

K

L

L

K

T

P

G

L

Q

N

K

I

V

R

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

T

A

P

P

N

N

S

S

S

R

T

L

L

V

I

L

E

Q

G

N

V

V

T

G

L

I

N

N

P

E

T

T

R

R

I

T

E

G

A

I

F

I

K

D

V

V

L

I

E

R

R

A

M

M

G

G

A

G

K

K

I

L

T

E

Y

I

T

T

L

-

N

-

D

-

E

-

R

E

Y

I

E

D

P

P

I

V

-

A

-

K

-

S

G

A

T

T

I

L

R

I

V

V

E

E

H

S

A

S

P

D

L

L

H

K

A

G

V

T

T

E

V

I

-

C

E

G

E

A

N

L

I

I

A

P

W

R

L

L

I

I

D
|
D

E

E

L

L

P

P

A

I

L

I

S

A

I

L

A

L

M

A

A

T

C

Q

A

A

E

Q

G

G

K

V

S

T

I

V

I

I

K

K

N

D

A

A

E

E

L

L

R

K

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

I

I

K

Q

T

V

V

V

V

A

D

D

N

A

L

L

N

N

L

S

C

M

G

G

I

A

E

D

T

I

E

T

E

P

Y

T

P

A

D

D

G

G

Y

M

A

I

V

I

I

K

G

G

-

K

G

S

E

A

L

L

K

H

S

G

A

A

R

R

V

V

N

N

S

T

F

F

G

G

D

D

H
|
H

R
|
R

I

I

A

G

M

M

S

M

F

T

L

A

I

I

G

A

L

L

K

L

C

V

G

A

-

D

-

G

-

E

M

V

E

E

V

L

E

D

D

R

I

A

E

E

C

A

I

I

N

N

T
|
T

S

S

F

Y

P

P

N

S

F

F

E

D

L

D

L

L

E

E

active site: K20 (= K23), S21 (= S24), D47 (= D50), N90 (= N90), D115 (≠ E115), R120 (= R120), D312 (= D312), E340 (= E340), H384 (= H383), R385 (= R384), T412 (= T408)
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 (= K23), S21 (= S24), R25 (= R28), G92 (= G92), T93 (= T93), R120 (= R120), S166 (= S165), A167 (= A166), Q168 (= Q167), R193 (= R192), D312 (= D312), K339 (= K339), E340 (= E340), R343 (= R343), H384 (= H383), R385 (= R384)

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)
40% identity, 96% coverage: 19:424/425 of query aligns to 24:448/455 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

A

G

V

G

L

L

A

A

E

S

G

G

E

E

S

T

R

R

V

I

E

T

N

G

F

L

L

L

R

E

A

G

E

E

D

D

T

V

L

I

N

N

T

T

L

G

K

K

I

A

V

M

G

Q

H

A

L

M

G

G

A

A

Q

R

I

I

H

R

D

K

D

E

G

G

E

D

V

T

I

W

T

I

I

I

R

D

-

G

-

V

-

G

S

N

N

G

G

G

I

L

Q

L

E

A

T

P

S

E

E

A

I

P

L

L

D

D

C

F

G

G

N

N

S

A

G
x
A

T

T

G

G

M

C

R

R

L

L

F

T

C

M

G

G

L

L

L

V

S

G

S

V

A

Y

E

D

G

F

H

D

F

S

V

T

L

F

T

I

G

G

D

D

E

A

Y

S

L

L

K

T

R

K

R

R

P

P

M

M

K

G

R

R

V

V

T

L

Q

N

P

P

L

L

R

R

S

E

I

M

G

G

A

V

K

Q

L

V

D

K

G

-

R

S

N

E

N

D

G

G

D

D

L

R

A

L

P

P

L

V

S

T

I

L

R

R

G

G

A

P

S

K

L

T

K

P

A

T

-

P

F

I

D

T

Y

Y

V

R

S

V

P

P

I

M

A

A

S
|
S

A
|
A

Q
|
Q

V

V

K

K

S

S

A

A

M

V

M

L

L

L

A

A

A

G

L

L

R

N

S

T

D

P

G

G

V

I

C

T

T

T

F

V

R

I

E

E

P

P

E

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

R

N

V

L

E

T

I

V

-

E

-

T

-

D

-

A

N

D

G

G

L

V

E

R

T

T

K

I

I

R

W

L

P

E

L

G

E

R

A

G

P

K

L

L

K

T

P

G

L

Q

N

V

I

I

R

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

T

V

P

P

N

G

S

S

S

D

T

V

L

T

I

I

E

L

G

N

V

V

T

L

L

M

N

N

P

P

T

T

R

R

I

T

E

G

A

L

F

I

K

L

V

T

L

L

E

Q

R

E

M

M

G

G

A

A

K

D

I

I

T

E

Y

V

T

I

L

-

N

-

D

N

E

P

R

R

Y

L

-

A

-

G

E

E

P

D

I

V

G

A

T

D

I

L

R

R

V

V

E

R

H

S

A

S

P

T

L

L

H

K

A

G

V

V

T

T

V

V

E

P

E

E

N

D

I

R

A

A

-

P

W

S

L

M

I

I

D
|
D

E

E

L

Y

P

P

A

I

L

L

S

A

I

V

A

A

M

A

A

A

C

F

A

A

E

E

G

G

K

A

S

T

I

V

I

M

K

N

N

G

A

L

E

E

L

L

R

R

V

V

K
|
K

E

E

S

S

D

D

R

R

I

L

K

S

T

A

V

V

V

A

D

N

N

G

L

L

N

K

L

L

C

N

G

G

I

V

E

D

T

C

E

D

E

E

-

G

-

E

-

T

-

S

-

L

-

V

-

R

-

G

Y

R

P

P

D

D

G

G

Y

K

A

G

V

L

I

-

G

-

G

G

E

N

L

A

K

S

S

G

A

A

R

A

V

V

N

A

S

T

F

H

G

L

D

D

H

H

R

R

I

I

A

A

M

M

S

S

F

F

L

L

I

V

G

M

G

G

L

L

-

V

-

S

K

E

C

N

G

P

M

V

E

T

V

V

E

D

D

D

I

A

E

T

C

M

I

I

N

A

T

T

S

S

F

F

P

P

N

E

F

F

F

M

E

D

L

L

L

M

E

A

-

G

M

L

C

G

T

A

K

K

V

I

E

E

S29 (= S24) binding 3-phosphoshikimate
R33 (= R28) binding 3-phosphoshikimate
A100 (≠ G92) mutation to G: Confers sensitivity to glyphosate allowing glyphosate to bind in its extended, inhibitory conformation.
S173 (= S165) binding 3-phosphoshikimate
A174 (= A166) binding 3-phosphoshikimate
Q175 (= Q167) binding 3-phosphoshikimate
D326 (= D312) binding 3-phosphoshikimate
K353 (= K339) binding 3-phosphoshikimate

2pqcA Cp4 epsps liganded with (r)-phosphonate tetrahedral reaction intermediate analog (see paper)
40% identity, 96% coverage: 19:424/425 of query aligns to 19:443/445 of 2pqcA

query
sites
2pqcA

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

A

G

V

G

L

L

A

A

E

S

G

G

E

E

S

T

R

R

V

I

E

T

N

G

F

L

L

L

R

E

A

G

E

E

D
|
D

T

V

L

I

N

N

T

T

L

G

K

K

I

A

V

M

G

Q

H

A

L

M

G

G

A

A

Q

R

I

I

H

R

D

K

D

E

G

G

E

D

V

T

I

W

T

I

I

I

R

D

-

G

-

V

-

G

S

N

N

G

G

G

I

L

Q

L

E

A

T

P

S

E

E

A

I

P

L

L

D

D

C

F

G

G

N
|
N

S

A

G

A

T
|
T

G

G

M

C

R

R

L

L

F

T

C

M

G

G

L

L

L

V

S

G

S

V

A

Y

E

D

G

F

H

D

F

S

V

T

L

F

T

I

G

G

D

D

E

A

Y

S

L

L

K

T

R

K

R
|
R

P

P

M

M

K

G

R

R

V

V

T

L

Q

N

P

P

L

L

R

R

S

E

I

M

G

G

A

V

K

Q

L

V

D

K

G

-

R

S

N

E

N

D

G

G

D

D

L

R

A

L

P

P

L

V

S

T

I

L

R

R

G

G

A

P

S

K

L

T

K

P

A

T

-

P

F

I

D

T

Y

Y

V

R

S

V

P

P

I

M

A

A

S
|
S

A

A

Q
|
Q

V

V

K

K

S

S

A

A

M

V

M

L

L

L

A

A

A

G

L

L

R

N

S

T

D

P

G

G

V

I

C

T

T

T

F

V

R

I

E

E

P

P

E

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

R

N

V

L

E

T

I

V

-

E

-

T

-

D

-

A

N

D

G

G

L

V

E

R

T

T

K

I

I

R

W

L

P

E

L

G

E

R

A

G

P

K

L

L

K

T

P

G

L

Q

N

V

I

I

R

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

T

V

P

P

N

G

S

S

S

D

T

V

L

T

I

I

E

L

G

N

V

V

T

L

L

M

N

N

P

P

T

T

R

R

I

T

E

G

A

L

F

I

K

L

V

T

L

L

E

Q

R

E

M

M

G

G

A

A

K

D

I

I

T

E

Y

V

T

I

L

-

N

-

D

N

E

P

R

R

Y

L

-

A

-

G

E

E

P

D

I

V

G

A

T

D

I

L

R

R

V

V

E

R

H

S

A

S

P

T

L

L

H

K

A

G

V

V

T

T

V

V

E

P

E

E

N

D

I

R

A

A

-

P

W

S

L

M

I

I

D
|
D

E

E

L

Y

P

P

A

I

L

L

S

A

I

V

A

A

M

A

A

A

C

F

A

A

E

E

G

G

K

A

S

T

I

V

I

M

K

N

N

G

A

L

E

E

L

L

R

R

V

V

K
|
K

E
|
E

S

S

D

D

R
|
R

I

L

K

S

T

A

V

V

V

A

D

N

N

G

L

L

N

K

L

L

C

N

G

G

I

V

E

D

T

C

E

D

E

E

-

G

-

E

-

T

-

S

-

L

-

V

-

R

-

G

Y

R

P

P

D

D

G

G

Y

K

A

G

V

L

I

-

G

-

G

G

E

N

L

A

K

S

S

G

A

A

R

A

V

V

N

A

S

T

F

H

G

L

D

D

H
|
H

R
|
R

I

I

A

A

M

M

S

S

F

F

L

L

I

V

G

M

G

G

L

L

-

V

-

S

K

E

C

N

G

P

M

V

E

T

V

V

E

D

D

D

I

A

E

T

C

M

I

I

N

A

T
|
T

S

S

F

F

P

P

N

E

F

F

F

M

E

D

L

L

L

M

E

A

-

G

M

L

C

G

T

A

K

K

V

I

E

E

active site: K23 (= K23), S24 (= S24), D50 (= D50), N93 (= N90), R123 (= R120), D321 (= D312), E349 (= E340), H399 (= H383), R400 (= R384), T426 (= T408)
binding [3r-[3a,4a,5b(r*)]]-5-(1-carboxy-1-phosphonoethoxy)-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid: K23 (= K23), S24 (= S24), R28 (= R28), T96 (= T93), R123 (= R120), S168 (= S165), Q170 (= Q167), D321 (= D312), K348 (= K339), E349 (= E340), R352 (= R343), R400 (= R384)

2pqbA Cp4 epsps liganded with (r)-difluoromethyl tetrahedral intermediate analog (see paper)
40% identity, 96% coverage: 19:424/425 of query aligns to 19:443/445 of 2pqbA

query
sites
2pqbA

I

I

A

P

P

G

D

D

K
|
K

S
|
S

I

I

S

S

H

H

R
|
R

C

S

A

F

M

M

F

F

A

G

V

G

L

L

A

A

E

S

G

G

E

E

S

T

R

R

V

I

E

T

N

G

F

L

L

L

R

E

A

G

E

E

D
|
D

T

V

L

I

N

N

T

T

L

G

K

K

I

A

V

M

G

Q

H

A

L

M

G

G

A

A

Q

R

I

I

H

R

D

K

D

E

G

G

E

D

V

T

I

W

T

I

I

I

R

D

-

G

-

V

-

G

S

N

N

G

G

G

I

L

Q

L

E

A

T

P

S

E

E

A

I

P

L

L

D

D

C

F

G

G

N
|
N

S

A

G
x
A

T
|
T

G

G

M

C

R

R

L

L

F

T

C

M

G

G

L

L

L

V

S

G

S

V

A

Y

E

D

G

F

H

D

F

S

V

T

L

F

T

I

G

G

D

D

E

A

Y

S

L

L

K

T

R

K

R
|
R

P

P

M

M

K

G

R

R

V

V

T

L

Q

N

P

P

L

L

R

R

S

E

I

M

G

G

A

V

K

Q

L

V

D

K

G

-

R

S

N

E

N

D

G

G

D

D

L

R

A

L

P

P

L

V

S

T

I

L

R

R

G

G

A

P

S

K

L

T

K

P

A

T

-

P

F

I

D

T

Y

Y

V

R

S

V

P

P

I

M

A

A

S
|
S

A

A

Q
|
Q

V

V

K

K

S

S

A

A

M

V

M

L

L

L

A

A

A

G

L

L

R

N

S

T

D

P

G

G

V

I

C

T

T

T

F

V

R

I

E

E

P

P

E

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

R

N

V

L

E

T

I

V

-

E

-

T

-

D

-

A

N

D

G

G

L

V

E

R

T

T

K

I

I

R

W

L

P

E

L

G

E

R

A

G

P

K

L

L

K

T

P

G

L

Q

N

V

I

I

R

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

T

V

P

P

N

G

S

S

S

D

T

V

L

T

I

I

E

L

G

N

V

V

T

L

L

M

N

N

P

P

T

T

R

R

I

T

E

G

A

L

F

I

K

L

V

T

L

L

E

Q

R

E

M

M

G

G

A

A

K

D

I

I

T

E

Y

V

T

I

L

-

N

-

D

N

E

P

R

R

Y

L

-

A

-

G

E

E

P

D

I

V

G

A

T

D

I

L

R

R

V

V

E

R

H

S

A

S

P

T

L

L

H

K

A

G

V

V

T

T

V

V

E

P

E

E

N

D

I

R

A

A

-

P

W

S

L

M

I

I

D
|
D

E

E

L

Y

P

P

A

I

L

L

S

A

I

V

A

A

M

A

A

A

C

F

A

A

E

E

G

G

K

A

S

T

I

V

I

M

K

N

N

G

A

L

E

E

L

L

R

R

V

V

K
|
K

E
|
E

S

S

D

D

R
|
R

I

L

K

S

T

A

V

V

V

A

D

N

N

G

L

L

N

K

L

L

C

N

G

G

I

V

E

D

T

C

E

D

E

E

-

G

-

E

-

T

-

S

-

L

-

V

-

R

-

G

Y

R

P

P

D

D

G

G

Y

K

A

G

V

L

I

-

G

-

G

G

E

N

L

A

K

S

S

G

A

A

R

A

V

V

N

A

S

T

F

H

G

L

D

D

H
|
H

R
|
R

I

I

A

A

M

M

S

S

F

F

L

L

I

V

G

M

G

G

L

L

-

V

-

S

K

E

C

N

G

P

M

V

E

T

V

V

E

D

D

D

I

A

E

T

C

M

I

I

N

A

T
|
T

S

S

F

F

P

P

N

E

F

F

F

M

E

D

L

L

L

M

E

A

-

G

M

L

C

G

T

A

K

K

V

I

E

E

active site: K23 (= K23), S24 (= S24), D50 (= D50), N93 (= N90), R123 (= R120), D321 (= D312), E349 (= E340), H399 (= H383), R400 (= R384), T426 (= T408)
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 (= K23), S24 (= S24), R28 (= R28), A95 (≠ G92), T96 (= T93), R123 (= R120), S168 (= S165), Q170 (= Q167), D321 (= D312), K348 (= K339), E349 (= E340), R352 (= R343), R400 (= R384)

2ggaA Cp4 epsp synthase liganded with s3p and glyphosate (see paper)
40% identity, 96% coverage: 19:424/425 of query aligns to 19:443/445 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

A

G

V

G

L

L

A

A

E

S

G

G

E

E

S

T

R

R

V

I

E

T

N

G

F

L

L

L

R

E

A

G

E

E

D
|
D

T

V

L

I

N

N

T

T

L

G

K

K

I

A

V

M

G

Q

H

A

L

M

G

G

A

A

Q

R

I

I

H

R

D

K

D

E

G

G

E

D

V

T

I

W

T

I

I

I

R

D

-

G

-

V

-

G

S

N

N

G

G

G

I

L

Q

L

E

A

T

P

S

E

E

A

I

P

L

L

D

D

C

F

G

G

N
|
N

S
x
A

G
x
A

T
|
T

G

G

M

C

R

R

L

L

F

T

C

M

G

G

L

L

L

V

S

G

S

V

A

Y

E

D

G

F

H

D

F

S

V

T

L

F

T

I

G

G

D

D

E

A

Y

S

L

L

K

T

R

K

R
|
R

P

P

M

M

K

G

R

R

V

V

T

L

Q

N

P

P

L

L

R

R

S

E

I

M

G

G

A

V

K

Q

L

V

D

K

G

-

R

S

N

E

N

D

G

G

D

D

L

R

A

L

P

P

L

V

S

T

I

L

R

R

G

G

A

P

S

K

L

T

K

P

A

T

-

P

F

I

D

T

Y

Y

V

R

S

V

P

P

I

M

A

A

S
|
S

A
|
A

Q
|
Q

V

V

K

K

S

S

A

A

M

V

M

L

L

L

A

A

A

G

L

L

R

N

S

T

D

P

G

G

V

I

C

T

T

T

F

V

R

I

E

E

P

P

E

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

R

N

V

L

E

T

I

V

-

E

-

T

-

D

-

A

N

D

G

G

L

V

E

R

T

T

K

I

I

R

W

L

P

E

L

G

E

R

A

G

P

K

L

L

K

T

P

G

L

Q

N

V

I

I

R

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

T

V

P

P

N

G

S

S

S

D

T

V

L

T

I

I

E

L

G

N

V

V

T

L

L

M

N

N

P

P

T

T

R

R

I

T

E

G

A

L

F

I

K

L

V

T

L

L

E

Q

R

E

M

M

G

G

A

A

K

D

I

I

T

E

Y

V

T

I

L

-

N

-

D

N

E

P

R

R

Y

L

-

A

-

G

E

E

P

D

I

V

G

A

T

D

I

L

R

R

V

V

E

R

H

S

A

S

P

T

L

L

H

K

A

G

V

V

T

T

V

V

E

P

E

E

N

D

I

R

A

A

-

P

W

S

L

M

I

I

D
|
D

E

E

L

Y

P

P

A

I

L

L

S

A

I

V

A

A

M

A

A

A

C

F

A

A

E

E

G

G

K

A

S

T

I

V

I

M

K

N

N

G

A

L

E

E

L

L

R

R

V

V

K
|
K

E
|
E

S

S

D

D

R
|
R

I

L

K

S

T

A

V

V

V

A

D

N

N

G

L

L

N

K

L

L

C

N

G

G

I

V

E

D

T

C

E

D

E

E

-

G

-

E

-

T

-

S

-

L

-

V

-

R

-

G

Y

R

P

P

D

D

G

G

Y

K

A

G

V

L

I

-

G

-

G

G

E

N

L

A

K

S

S

G

A

A

R

A

V

V

N

A

S

T

F

H

G

L

D

D

H
|
H

R
|
R

I

I

A

A

M

M

S

S

F

F

L

L

I

V

G

M

G

G

L

L

-

V

-

S

K

E

C

N

G

P

M

V

E

T

V

V

E

D

D

D

I

A

E

T

C

M

I

I

N

A

T
|
T

S

S

F

F

P

P

N

E

F

F

F

M

E

D

L

L

L

M

E

A

-

G

M

L

C

G

T

A

K

K

V

I

E

E

active site: K23 (= K23), S24 (= S24), D50 (= D50), N93 (= N90), R123 (= R120), D321 (= D312), E349 (= E340), H399 (= H383), R400 (= R384), T426 (= T408)
binding glyphosate: K23 (= K23), A94 (≠ S91), A95 (≠ G92), T96 (= T93), R123 (= R120), D321 (= D312), E349 (= E340), R352 (= R343), R400 (= R384)
binding shikimate-3-phosphate: S24 (= S24), R28 (= R28), S168 (= S165), A169 (= A166), Q170 (= Q167), R195 (= R192), D321 (= D312), K348 (= K339)

2gg6A Cp4 epsp synthase liganded with s3p (see paper)
40% identity, 96% coverage: 19:424/425 of query aligns to 19:443/445 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

A

G

V

G

L

L

A

A

E

S

G

G

E

E

S

T

R

R

V

I

E

T

N

G

F

L

L

L

R

E

A

G

E

E

D
|
D

T

V

L

I

N

N

T

T

L

G

K

K

I

A

V

M

G

Q

H

A

L

M

G

G

A

A

Q

R

I

I

H

R

D

K

D

E

G

G

E

D

V

T

I

W

T

I

I

I

R

D

-

G

-

V

-

G

S

N

N

G

G

G

I

L

Q

L

E

A

T

P

S

E

E

A

I

P

L

L

D

D

C

F

G

G

N
|
N

S

A

G

A

T
|
T

G

G

M

C

R

R

L

L

F

T

C

M

G

G

L

L

L

V

S

G

S

V

A

Y

E

D

G

F

H

D

F

S

V

T

L

F

T

I

G

G

D

D

E

A

Y

S

L

L

K

T

R

K

R
|
R

P

P

M

M

K

G

R

R

V

V

T

L

Q

N

P

P

L

L

R

R

S

E

I

M

G

G

A

V

K

Q

L

V

D

K

G

-

R

S

N

E

N

D

G

G

D

D

L

R

A

L

P

P

L

V

S

T

I

L

R

R

G

G

A

P

S

K

L

T

K

P

A

T

-

P

F

I

D

T

Y

Y

V

R

S

V

P

P

I

M

A

A

S
|
S

A

A

Q
|
Q

V

V

K

K

S

S

A

A

M

V

M

L

L

L

A

A

A

G

L

L

R

N

S

T

D

P

G

G

V

I

C

T

T

T

F

V

R

I

E

E

P

P

E

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

R

N

V

L

E

T

I

V

-

E

-

T

-

D

-

A

N

D

G

G

L

V

E

R

T

T

K

I

I

R

W

L

P

E

L

G

E

R

A

G

P

K

L

L

K

T

P

G

L

Q

N

V

I

I

R

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

T

V

P

P

N

G

S

S

S

D

T

V

L

T

I

I

E

L

G

N

V

V

T

L

L

M

N

N

P

P

T

T

R

R

I

T

E

G

A

L

F

I

K

L

V

T

L

L

E

Q

R

E

M

M

G

G

A

A

K

D

I

I

T

E

Y

V

T

I

L

-

N

-

D

N

E

P

R

R

Y

L

-

A

-

G

E

E

P

D

I

V

G

A

T

D

I

L

R

R

V

V

E

R

H

S

A

S

P

T

L

L

H

K

A

G

V

V

T

T

V

V

E

P

E

E

N

D

I

R

A

A

-

P

W

S

L

M

I

I

D
|
D

E

E

L

Y

P

P

A

I

L

L

S

A

I

V

A

A

M

A

A

A

C

F

A

A

E

E

G

G

K

A

S

T

I

V

I

M

K

N

N

G

A

L

E

E

L

L

R

R

V

V

K
|
K

E
|
E

S

S

D

D

R

R

I

L

K

S

T

A

V

V

V

A

D

N

N

G

L

L

N

K

L

L

C

N

G

G

I

V

E

D

T

C

E

D

E

E

-

G

-

E

-

T

-

S

-

L

-

V

-

R

-

G

Y

R

P

P

D

D

G

G

Y

K

A

G

V

L

I

-

G

-

G

G

E

N

L

A

K

S

S

G

A

A

R

A

V

V

N

A

S

T

F

H

G

L

D

D

H
|
H

R
|
R

I

I

A

A

M

M

S

S

F

F

L

L

I

V

G

M

G

G

L

L

-

V

-

S

K

E

C

N

G

P

M

V

E

T

V

V

E

D

D

D

I

A

E

T

C

M

I

I

N

A

T
|
T

S

S

F

F

P

P

N

E

F

F

F

M

E

D

L

L

L

M

E

A

-

G

M

L

C

G

T

A

K

K

V

I

E

E

active site: K23 (= K23), S24 (= S24), D50 (= D50), N93 (= N90), R123 (= R120), D321 (= D312), E349 (= E340), H399 (= H383), R400 (= R384), T426 (= T408)
binding shikimate-3-phosphate: S24 (= S24), R28 (= R28), T96 (= T93), S168 (= S165), Q170 (= Q167), D321 (= D312), K348 (= K339)

7tbuA Crystal structure of the 5-enolpyruvate-shikimate-3-phosphate synthase (epsps) domain of aro1 from candida albicans in complex with shikimate-3-phosphate (see paper)
30% identity, 98% coverage: 10:424/425 of query aligns to 7:448/450 of 7tbuA

query
sites
7tbuA

Y

H

P

P

F

F

E

T

F

N

-

P

K

K

S

E

D

N

A

I

I

I

A

V

P

P

-

P

-

G

D

S

K

K

S
|
S

I

I

S

S

H

N

R
|
R

C

A

A

L

M

I

F

L

A

A

V

A

L

L

A

G

E

N

G

G

E

T

S

V

R

R

V

V

E

K

N

N

F

L

L

L

R

H

A

S

E

D

D

D

T

T

L

K

N

H

T

M

L

L

K

D

I

A

V

V

G

A

H

S

L

L

-

K

G

G

A

A

Q

E

I

I

-

S

-

T

H

E

D

D

D

N

G

G

E

E

V

T

I

I

T

V

I

V

R

K

S

G

N

N

G

G

-

G

-

N

I

L

Q

V

E

T

T

S

S

G

E

E

I

E

L

L

D

Y

C

L

G

G

N

N

S

A

G

G

T

T

G

A

M

S

R

R

L

F

F

L

C

T

G

T

L

V

L

A

-

S

-

L

-

V

-

G

-

K

S

S

S

Q

A

A

E

S

G

D

H

D

F

V

V

I

L

L

T

T

G

G

D

N

E

A

Y

R

L

M

K

Q

R

E

R

R

P

P

M

I

K

G

R

P

V

L

T

V

Q

D

P

A

L

L

R

R

S

S

I

N

G

G

A

S

K

E

L

I

D

E

G

Y

R

L

N

N

N

K

G

Q

D

G

L

S

A

L

P

P

L

L

S

K

I

I

R

S

-

A

G

G

A

N

S

G

L

L

K

K

A

G

-

G

-

R

F

I

D

E

Y

L

V

A

S

A

P

T

I

I

A
x
S

S
|
S

A
x
Q

Q

Y

V

V

K

S

S

S

A

I

M

L

M

M

L

C

A

A

A

P

L

Y

R

A

S

K

D

E

G

P

V

V

C

T

-

L

-

A

-

L

T

V

F

G

R

G

E

K

P

P

-

I

-
x
S

E

Q

L

L

S
x
Y

R

I

D

D

H

M

T

T

E

C

R

A

M

M

L

M

R

K

G

S

M

F

G

G

A

I

R

E

V

V

E

T

I

K

N

S

G

T

L

T

E

E

T

E

K

Y

I

T

W

Y

-

H

-

I

P

P

L

K

E

G

A

T

P

Y

L

K

K

N

P

P

L

S

N

E

I

Y

R

V

V

I

P

E

A

S

D

D

P

A

S

S

A

A

F

T

F

Y

F

P

A

L

V

A

A

F

A

A

I

M

T

T

P

G

N

T

S

S

S

C

T

T

L

I

-

P

-

N

I

I

E

G

G

S

V

S

T

S

L

L

N

Q

P

G

T

D

R

A

I

K

E

F

A

A

F

V

K

D

V

V

L

L

E

K

R

P

M

M

G

G

A

C

K

K

I

V

T

E

Y

Q

T

T

L

T

N

T

D

S

E

T

R

T

Y

V

E

T

P

-

I

-

G

G

T

P

I

P

R

R

V

G

E

H

H

L

A

K

P

P

L

L

H

P

A

H

V

V

T

D

V

M

E

E

E

P

N

-

I

-

A

-

W

-

L

M

I

T

D

D

E

A

L

F

P

L

A

T

L

A

S

S

I

V

A

V

M

A

A

A

C

V

A

A

E

K

G

G

K

G

S

S

-

S

-

T

I

S

I

I

K

T

N

G

A

I

E

A

E

N

L

Q

R

R

V

V

K

K

E

E

S

C

D

N

R

R

I

I

K

E

T

A

V

M

V

V

D

T

N

E

L

L

N

A

L

K

C

F

G

G

I

V

E

P

T

A

E

N

E

E

Y

L

P

P

D

D

G

G

Y

I

A

E

V

I

I

H

G

G

G

I

E

D

L

I

K

E

S

D

A

L

R

K

-

T

-

P

-

E

-

I

-

S

-

K

-

R

-

G

V

V

N

S

S

S

F

Y

G

D

D

D

H

H

R

R

I

V

A

A

M

M

S

S

F

F

L

-

I

-

G

-

G

S

L

L

K

L

C

A

G

G

M

L

E

C

V

K

E

E

D

P

I

V

E

L

C

I

I

L

N

E

T

R

S

T

F

W

P

P

N

G

F

W

E

D

L

I

L

L

E

H

M

S

C

K

T

F

K

K

V

I

E

E

binding shikimate-3-phosphate: S25 (= S24), R29 (= R28), S178 (≠ A164), S179 (= S165), Q180 (≠ A166), S207 (vs. gap), Y210 (≠ S191)

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
28% identity, 92% coverage: 23:415/425 of query aligns to 22:419/426 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

A

A

V

A

L

L

A

A

E

S

G

G

E

T

S

T

R

R

V

L

E

T

N

N

F

L

L

L

R

D

A

S

E

D

D
|
D

T

I

L

R

N

H

T

M

L

L

K

N

I

A

V

L

G

T

H

K

L

L

G

G

A

V

Q

N

I

Y

H

R

D

L

D

S

G

A

E

D

V

K

I

T

T

T

I

C

R

E

S

V

N

E

G

G

I

L

Q

G

E

Q

-

A

-

F

-

H

T

T

S

T

E

Q

I

P

L

L

D

E

C

L

-

F

-

L

G

G

N
|
N

S

A

G
|
G

T
|
T

G

A

M

M

R

R

L

P

F

L

C

A

G

A

L

A

L

L

S

C

S

L

A

G

E

Q

G

G

H

D

F

Y

V

V

L

L

T

T

G

G

D

E

E
x
P

Y

R

L

M

K

K

R
x
E

R
|
R

P

P

M

I

K

G

R
x
H

V

L

T

V

Q

D

P

A

L

L

R

R

S
x
Q

I

A

G

G

A

A

K

Q

L

I

D

E

G
x
Y

R

L

N
x
E

N
x
Q

G

E

D

N

L

F

A

P

P

P

L

L

S

R

I

I

R

Q

G

G

A

T

S

G

L

L

K

Q

A

A

F

G

D

T

Y

V

-

T

V

I

S

D

P

G

I

S

A

I

S
|
S

A
x
S

Q
|
Q

V

F

K

L

S

T

A

A

M

F

M

L

L

M

A

S

A

A

L

P

R

L

S

A

D

Q

G

G

V

K

C

V

T

T

F

I

R

K

-

I

-

V

-

G

-

E

-

L

-

V

-
x
S

E

K

P

P

E
x
Y

L

I

S

-

R

-

D

D

H

I

T

T

E

L

R

H

M

I

L

M

R

E

G

Q

M

F

G

G

A

V

R

Q

V

V

E

I

I

N

N

H

G

D

L

Y

E

Q

T

E

K

F

I

V

W

I

P

P

L

A

-

G

E

Q

A

S

P

Y

L

V

K

S

P

P

L

G

N

Q

I

F

R

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

T

K

P

-

N

G

S

G

S

E

T

V

L

K

I

V

E

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

F

A

K

D

V

A

L

L

E

E

R

K

M

M

G

G

A

A

K

Q

I

I

T

E

Y

W

T

-

L

-

N

G

D

D

E

D

R

Y

Y

-

E

-

P

-

I

-

G

-

T

-

I

V

R

I

V

A

E

R

H

R

A

G

P

E

L

L

H

N

A

A

V

V

T

D

V

L

E

D

E

F

N

N

I

-

A

-

W

-

L

-

I

-

D

-

E

H

L

I

P

P

-
x
D

-

A

A

A

L

M

S

T

I

I

A

A

M

T

A

T

C

A

-

L

-

F

A

A

E

K

G

G

K

T

S

T

I

A

I

I

K

R

N

N

A

V

E

Y

E
x
N

L

W

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

I

L

K

A

T

A

V

M

V

A

D

T

N

E

L

L

N

R

L

K

C

V

G

G

I

A

E

T

T

V

E

E

Y

G

P

E

D

D

G

-

Y

F

A

I

V

V

I

I

G

T

-

P

G

T

E

K

L

L

K

I

S

H

A

A

R

A

V

I

N

D

S

T

F

Y

G

D

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

-

S

L

L

I

V

G

A

G

L

L

S

K

D

C

T

G

P

M

V

E

T

V

I

E

N

D

D

I

P

E

K

C

C

I

T

N

S

T
x
K

S

T

F

F

P

P

N

D

F

Y

F

F

E

D

active site: K22 (= K23), S23 (= S24), D49 (= D50), N94 (= N90), P119 (≠ E115), R124 (= R120), H128 (≠ R124), Q135 (≠ S131), Y142 (≠ G138), E144 (≠ N140), A247 (= A236), A255 (= A244), D314 (vs. gap), E342 (= E340), H386 (= H383), R387 (= R384), K412 (≠ T408)
binding glyphosate: K22 (= K23), G96 (= G92), R124 (= R120), Q172 (= Q167), D314 (vs. gap), E342 (= E340), R345 (= R343), H386 (= H383), R387 (= R384)
binding magnesium ion: E123 (≠ R119), Q145 (≠ N141)
binding shikimate-3-phosphate: K22 (= K23), S23 (= S24), R27 (= R28), T97 (= T93), S170 (= S165), S171 (≠ A166), Q172 (= Q167), S198 (vs. gap), Y201 (≠ E189), D314 (vs. gap), N337 (≠ E335), K341 (= K339)
binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: S23 (= S24), R27 (= R28), Q172 (= Q167), Y201 (≠ E189), D314 (vs. gap), K341 (= K339)

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)
28% identity, 92% coverage: 23:415/425 of query aligns to 22:419/426 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

A

A

V

A

L

L

A

A

E

S

G

G

E

T

S

T

R

R

V

L

E

T

N

N

F

L

L

L

R

D

A

S

E

D

D

D

T

I

L

R

N

H

T

M

L

L

K

N

I

A

V

L

G

T

H

K

L

L

G

G

A

V

Q

N

I

Y

H

R

D

L

D

S

G

A

E

D

V

K

I

T

T

T

I

C

R

E

S

V

N

E

G

G

I

L

Q

G

E

Q

-

A

-

F

-

H

T

T

S

T

E

Q

I

P

L

L

D

E

C

L

-

F

-

L

G

G

N

N

S

A

G

G

T

T

G

A

M

M

R

R

L

P

F

L

C

A

G

A

L

A

L

L

S

C

S

L

A

G

E

Q

G

G

H

D

F

Y

V

V

L

L

T

T

G

G

D

E

E

P

Y

R

L

M

K

K

R

E

R

R

P

P

M

I

K

G

R

H

V

L

T

V

Q

D

P

A

L

L

R

R

S

Q

I

A

G

G

A

A

K

Q

L

I

D

E

G

Y

R

L

N

E

N

Q

G

E

D

N

L

F

A

P

P

P

L

L

S

R

I

I

R

Q

G

G

A

T

S

G

L

L

K

Q

A

A

F

G

D

T

Y

V

-

T

V

I

S

D

P

G

I

S

A

I

S
|
S

A
x
S

Q

Q

V

F

K

L

S

T

A

A

M

F

M

L

L

M

A

S

A

A

L

P

R

L

S

A

D

Q

G

G

V

K

C

V

T

T

F

I

R

K

-

I

-

V

-

G

-

E

-

L

-

V

-
x
S

E

K

P

P

E

Y

L

I

S

-

R

-

D

D

H

I

T

T

E

L

R

H

M

I

L

M

R

E

G

Q

M

F

G

G

A

V

R

Q

V

V

E

I

I

N

N

H

G

D

L

Y

E

Q

T

E

K

F

I

V

W

I

P

P

L

A

-

G

E

Q

A

S

P

Y

L

V

K

S

P

P

L

G

N

Q

I

F

R

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

T

K

P

-

N

G

S

G

S

E

T

V

L

K

I

V

E

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

F

A

K

D

V

A

L

L

E

E

R

K

M

M

G

G

A

A

K

Q

I

I

T

E

Y

W

T

-

L

-

N

G

D

D

E

D

R

Y

Y

-

E

-

P

-

I

-

G

-

T

-

I

V

R

I

V

A

E

R

H

R

A

G

P

E

L

L

H

N

A

A

V

V

T

D

V

L

E

D

E

F

N

N

I

-

A

-

W

-

L

-

I

-

D

-

E

H

L

I

P

P

-
x
D

-

A

A

A

L

M

S

T

I

I

A

A

M

T

A

T

C

A

-

L

-

F

A

A

E

K

G

G

K

T

S

T

I

A

I

I

K

R

N

N

A

V

E

Y

E
x
N

L

W

R

R

V

V

K
|
K

E

E

S

T

D

D

R

R

I

L

K

A

T

A

V

M

V

A

D

T

N

E

L

L

N

R

L

K

C

V

G

G

I

A

E

T

T

V

E

E

Y

G

P

E

D

D

G

-

Y

F

A

I

V

V

I

I

G

T

-

P

G

T

E

K

L

L

K

I

S

H

A

A

R

A

V

I

N

D

S

T

F

Y

G

D

D

D

H

H

R

R

I

M

A

A

M

M

S

C

F

F

-

S

L

L

I

V

G

A

G

L

L

S

K

D

C

T

G

P

M

V

E

T

V

I

E

N

D

D

I

P

E

K

C

C

I

T

N

S

T

K

S

T

F

F

P

P

N

D

F

Y

F

F

E

D

K22 (= K23) binding 3-phosphoshikimate
S23 (= S24) binding 3-phosphoshikimate
R27 (= R28) binding 3-phosphoshikimate
S170 (= S165) binding 3-phosphoshikimate
S171 (≠ A166) binding 3-phosphoshikimate
S198 (vs. gap) binding 3-phosphoshikimate
D314 (vs. gap) binding 3-phosphoshikimate
N337 (≠ E335) binding 3-phosphoshikimate
K341 (= K339) binding 3-phosphoshikimate

7tm5B Crystal structure of shikimate-3-phosphate bound 3-phosphoshikimate 1- carboxyvinyltransferase from klebsiella pneumoniae
28% identity, 93% coverage: 23:417/425 of query aligns to 22:420/427 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

A

A

V

A

L

L

A

A

E

R

G

G

E

T

S

T

R

V

V

L

E

T

N

N

F

L

L

L

R

D

A

S

E

D

D

D

T

V

L

R

N

H

T

M

L

L

K

N

I

A

V

L

G

S

H

A

L

L

G

G

A

V

Q

Q

-

Y

-

T

I

L

H

S

D

A

D

D

G

R

E

T

V

R

I

C

T

E

I

V

R

T

S

G

N

N

G

G

-

G

-

P

I

L

Q

R

E

S

T

A

S

A

E

A

I

L

-

E

L

L

D

F

C

L

G

G

N

N

S

A

G

G

T

T

G

A

M

M

R

R

L

P

F

L

C

A

G

A

L

A

L

L

S

C

S

L

A

G

E

S

G

N

H

D

F

I

V

V

L

L

T

T

G

G

D

E

E

P

Y

R

L

M

K

K

R

E

R

R

P

P

M

I

K

G

R

H

V

L

T

V

Q

D

P

A

L

L

R

R

S

Q

I

G

G

G

A

A

K

Q

L

I

D

D

G

C

R

L

N

E

N

Q

G

E

D

N

L

Y

A

P

P

P

L

L

S

R

I

L

R

R

G

G

A

G

S

F

L

Q

K

G

A

G

F

N

D

V

Y

E

V

V

S

D

P

G

I

S

A

V

S
|
S

A
x
S

Q
|
Q

V

F

K

L

S

T

A

A

M

L

L

M

A

T

A

A

-

P

-

L

L

A

R

P

S

Q

D

D

G

T

V

V

C

I

T

V

F

I

R

K

E

G

P

D

E

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

R

E

V

V

E

D

I

N

N

Q

G

S

L

Y

E

Q

T

R

K

F

I

V

W

V

P

R

L

G

E

K

A

Q

P

Q

L

Y

K

Q

-

S

P

P

L

G

N

D

I

Y

R

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

T

K

P

-

N

G

S

G

S

T

T

V

L

K

I

V

E

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

F

A

K

D

V

V

L

L

E

E

R

K

M

M

G

G

A

A

K

T

I

V

T

T

Y

W

T

-

L

-

N

G

D

D

E

D

R

-

Y

-

E

-

P

-

I

-

G

-

T

F

I

I

R

A

V

C

E

T

H

H

A

G

P

E

L

L

H

K

A

A

V

V

T

D

V

M

E

D

E

M

N

N

I

-

A

-

W

H

L

I

I

P

D
|
D

E

A

L

A

P

M

A

T

L

I

S

A

I

T

A

A

M

A

A

L

C

F

A

A

E

Q

G

G

K

T

S

T

I

T

I

L

K

R

N

N

A

I

E

Y

E
x
N

L

W

R

R

V

V

K
|
K

E

E

S

T

D

D

R

R

I

L

K

F

T

A

V

M

V

A

D

T

N

E

L

L

N

R

L

K

C

V

G

G

I

A

E

E

T

V

E

E

Y

G

P

E

D

D

G

Y

Y

I

A

R

V

I

I

T

-

P

G

P

G

A

E

K

L

L

K

K

S

Y

A

A

R

E

V

I

N

G

S

T

F

Y

G

N

D

D

H

H

R

R

I

M

A

A

M

M

S

C

F

F

-

S

L

L

I

V

G

A

G

L

L

S

K

D

C

T

G

P

M

V

E

T

V

I

E

L

D

D

I

P

E

K

C

C

I

T

N

A

T

K

S

T

F

F

P

P

N

D

F

Y

F

F

E

E

L

Q

L

L

binding shikimate-3-phosphate: K22 (= K23), S23 (= S24), R27 (= R28), S169 (= S165), S170 (≠ A166), Q171 (= Q167), S197 (= S191), Y200 (vs. gap), D313 (= D312), N336 (≠ E335), K340 (= K339)

7tm6A Crystal structure of shikimate-3-phosphate and glyphosate bound 3- phosphoshikimate 1-carboxyvinyltransferase from klebsiella pneumoniae
28% identity, 93% coverage: 23:417/425 of query aligns to 21:419/426 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

A

A

V

A

L

L

A

A

E

R

G

G

E

T

S

T

R

V

V

L

E

T

N

N

F

L

L

L

R

D

A

S

E

D

D

D

T

V

L

R

N

H

T

M

L

L

K

N

I

A

V

L

G

S

H

A

L

L

G

G

A

V

Q

Q

-

Y

-

T

I

L

H

S

D

A

D

D

G

R

E

T

V

R

I

C

T

E

I

V

R

T

S

G

N

N

G

G

-

G

-

P

I

L

Q

R

E

S

T

A

S

A

E

A

I

L

-

E

L

L

D

F

C

L

G

G

N

N

S

A

G
|
G

T
|
T

G

A

M

M

R

R

L

P

F

L

C

A

G

A

L

A

L

L

S

C

S

L

A

G

E

S

G

N

H

D

F

I

V

V

L

L

T

T

G

G

D

E

E

P

Y

R

L

M

K

K

R

E

R
|
R

P

P

M

I

K

G

R

H

V

L

T

V

Q

D

P

A

L

L

R

R

S

Q

I

G

G

G

A

A

K

Q

L

I

D

D

G

C

R

L

N

E

N

Q

G

E

D

N

L

Y

A

P

P

P

L

L

S

R

I

L

R

R

G

G

A

G

S

F

L

Q

K

G

A

G

F

N

D

V

Y

E

V

V

S

D

P

G

I

S

A

V

S
|
S

A
x
S

Q
|
Q

V

F

K

L

S

T

A

A

M

L

L

M

A

T

A

A

-

P

-

L

L

A

R

P

S

Q

D

D

G

T

V

V

C

I

T

V

F

I

R

K

E

G

P

D

E

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

R

E

V

V

E

D

I

N

N

Q

G

S

L

Y

E

Q

T

R

K

F

I

V

W

V

P

R

L

G

E

K

A

Q

P

Q

L

Y

K

Q

-

S

P

P

L

G

N

D

I

Y

R

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

T

K

P

-

N

G

S

G

S

T

T

V

L

K

I

V

E

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

F

A

K

D

V

V

L

L

E

E

R

K

M

M

G

G

A

A

K

T

I

V

T

T

Y

W

T

-

L

-

N

G

D

D

E

D

R

-

Y

-

E

-

P

-

I

-

G

-

T

F

I

I

R

A

V

C

E

T

H

H

A

G

P

E

L

L

H

K

A

A

V

V

T

D

V

M

E

D

E

M

N

N

I

-

A

-

W

H

L

I

I

P

D
|
D

E

A

L

A

P

M

A

T

L

I

S

A

I

T

A

A

M

A

A

L

C

F

A

A

E

Q

G

G

K

T

S

T

I

T

I

L

K

R

N

N

A

I

E

Y

E
x
N

L

W

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

I

L

K

F

T

A

V

M

V

A

D

T

N

E

L

L

N

R

L

K

C

V

G

G

I

A

E

E

T

V

E

E

Y

G

P

E

D

D

G

Y

Y

I

A

R

V

I

I

T

-

P

G

P

G

A

E

K

L

L

K

K

S

Y

A

A

R

E

V

I

N

G

S

T

F

Y

G

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

-

S

L

L

I

V

G

A

G

L

L

S

K

D

C

T

G

P

M

V

E

T

V

I

E

L

D

D

I

P

E

K

C

C

I

T

N

A

T

K

S

T

F

F

P

P

N

D

F

Y

F

F

E

E

L

Q

L

L

binding glyphosate: K21 (= K23), G95 (= G92), R123 (= R120), Q170 (= Q167), D312 (= D312), E340 (= E340), R343 (= R343), H384 (= H383), R385 (= R384)
binding shikimate-3-phosphate: S22 (= S24), R26 (= R28), T96 (= T93), S168 (= S165), S169 (≠ A166), Q170 (= Q167), S196 (= S191), Y199 (vs. gap), D312 (= D312), N335 (≠ E335), K339 (= K339)

P11043 3-phosphoshikimate 1-carboxyvinyltransferase, chloroplastic; 5-enolpyruvylshikimate-3-phosphate synthase; EPSP synthase; EC 2.5.1.19 from Petunia hybrida (Petunia) (see paper)
27% identity, 94% coverage: 23:422/425 of query aligns to 95:515/516 of P11043

query
sites
P11043

K

K

S

S

I

L

S

S

H

N

R

R

C

I

A

L

M

L

F

L

A

A

V

A

L

L

A

S

E

E

G

G

E

T

S

T

R

V

V

V

E

D

N

N

F

L

L

L

R

S

A

S

E

D

D

D

T

I

L

H

N

Y

T

M

L

L

K

G

I

A

V

L

G

K

H

T

L

L

G

G

A

L

Q

H

I

V

H

E

D

E

D

D

-

S

-

A

-

N

-

Q

-

R

-

A

-

V

-

E

-

G

-

C

G

G

E

G

V

L

I

F

T

P

I

V

R

G

S

K

N

E

G

S

I

K

Q

E

E

E

T

I

S

Q

E

L

I

F

L

L

D

-

C

-

G

G

N

N

S

A

G
|
G

T

T

G

A

M

M

R

R

L

P

F

L

C

T

G

A

L

A

L

V

S

T

S

V

A

A

E

G

G

G

H

N

-

S

-

R

F

Y

V

V

L

L

T

D

G

G

D

V

E

P

Y

R

L

M

K

R

R

E

R

R

P

P

M

I

K

S

R

D

V

L

T

V

Q

D

P

G

L

L

R

K

S

Q

I

L

G

G

A

A

K

E

L

V

D

D

G

C

R

F

N

L

N

G

G

T

D

K

L

C

A

P

P

P

L

V

S

R

I

I

-

V

-

S

R

K

G

G

A

G

S

L

L

P

K

G

A

G

F

K

D

V

Y

K

V

L

S

S

P

G

I

S

A

I

S

S

A

S

Q

Q

V

Y

K

L

S

T

A

A

M

L

L

M

A

A

L

P

R

L

S

A

D

L

G

G

V

D

C

V

T

E

F

I

R

E

-

I

E

D

P

K

E

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

G

-

A

E

R

R

V

F

E

G

I

I

N

S

G

V

L

E

E

H

T

S

K

S

I

S

W

W

-

D

-

R

-

F

-

V

-

R

-

G

-

Q

P

K

L

Y

E

K

A

S

P

P

L

G

K

K

P

A

L

F

N

-

I

-

R

-

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

G

A

A

I

V

T

T

P

G

N

G

S

T

S

I

T

T

L

-

I

V

E

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

F

A

K

E

V

V

L

L

E

E

R

K

M

M

G

G

A

A

K

E

I

V

T

T

Y

W

T

T

L

E

N

N

D

S

E

V

R

T

Y

V

E

K

P

-

I

-

G

G

T

P

I

P

R

R

V

S

E

S

H

S

A

G

P

R

L

K

H

H

A

L

V

R

T

A

V

I

E

D

E

V

N

N

I

M

A

N

W

K

L

M

I

P

D

D

E

V

L

A

P

M

A

T

L

L

S

A

I

V

A

V

M

A

A

L

C

Y

A

A

E

D

G

G

K

P

S

T

I

A

I

I

K

R

N

D

A

V

E

A

E

S

L

W

R

R

V

V

K

K

E

E

S

T

D

E

R

R

I

M

K

I

T

A

V

I

V

C

D

T

N

E

L

L

N

R

L

K

C

L

G

G

I

A

E

T

T

V

E

E

Y

G

P

P

D

D

G

-

Y

Y

A

C

V

I

I

I

G

T

G

P

-

P

-

E

E

K

L

L

K

N

S

V

A

T

R

D

V

I

N

D

S

T

F

Y

G

D

D

D

H

H

R

R

I

M

A

A

M

M

S

A

F

F

-

S

L

L

I

A

G

A

G

C

L

A

K

D

C

V

G

P

M

V

E

T

V

I

E

N

D

D

I

P

E

G

C

C

I

T

N

R

T

K

S

T

F

F

P

P

N

N

F

Y

F

F

E

D

L

V

L

L

E

Q

M

Q

C

Y

T

S

K

K

G173 (= G92) mutation to A: This mutant becomes resistant to glyphosate due to a lower affinity. Shows a slight reduction in EPSP synthase activity.

6hqvA Pentafunctional arom complex from chaetomium thermophilum (see paper)
27% identity, 99% coverage: 3:424/425 of query aligns to 387:831/1555 of 6hqvA

query
sites
6hqvA

S

S

A

V

K

R

V

V

T

T

P

P

A

G

Y

V

P

P

F

K

E

G

F

L

K

S

S

V

D

T

A

V

I

T

A

P

P

P

-

G

D

S

K

K

S

S

I

I

S

S

H

N

R
|
R

C

A

A

L

M

V

F

L

A

A

V

A

L

L

A

G

E

E

G

G

E

T

S

T

R

R

V

I

E

H

N

G

F

L

L

L

R

H

A

S

E

D

D

D

T

V

L

Q

N

Y

T

M

L

L

K

A

I

A

V

I

G

E

H

Q

L

L

-

H

G

G

A

A

Q

D

I

F

-

S

-

W

H

E

D

D

D

A

G

G

E

E

V

I

I

L

T

V

I

V

R

T

S

G

N

K

G

G

-

G

-

K

I

L

Q

Q

E

A

T

S

S

K

E

E

I

P

L

L

D

Y

C

L

G

G

N

N

S

A

G

G

T

T

G

A

M

S

R

R

L

F

F

L

C

T

G

S

L

V

S

A

-

L

-

C

-

A

-

P

S

S

A

A

E

V

G

S

H

S

F

T

V

V

L

L

T

T

G

G

D

N

E

A

Y

R

L

M

K

K

R

V

R

R

P

P

M

I

K

G

R

A

V

L

T

V

Q

D

P

A

L

L

R

R

S

A

I

N

G

G

A

V

K

G

L

V

D

K

G

Y

R

L

N

E

N

K

G

E

D

K

L

S

A

L

P

P

L

V

S

E

I

V

R

D

G

A

A

A

S

G

L

G

K

F

A

A

F

G

D

G

Y

V

V

I

-

E

-

L

S

A

P

A

I

T

A

V

S

S

A
x
S

Q
|
Q

V

Y

K

V

S

S

A

S

M

I

M

L

L

M

A

A

L

P

R

Y

S

A

D

H

G

Q

V

P

C

V

T

T

F

L

R

R

-

L

-

V

-

G

-

K

-

P

-

I

-

S

E

Q

P

P

E

Y

L

I

S

-

R

-

D

D

H

M

T

T

E

I

R

A

M

M

L

M

R

A

G

S

M

F

G

G

A

I

R

K

V

V

E

E

I

R

N

S

G

A

L

E

E

D

-

P

-

N

T

T

K

Y

I

L

W

I

P

P

L

K

E

G

A

V

P

Y

L

K

K

N

P

P

L

P

N

E

I

Y

R

V

V

V

P

E

A

S

D

D

P

A

S

S

A

A

F

T

F

Y

F

P

A

L

V

A

A

V

A

A

I

I

T

T

P

G

N

T

S

T

S

C

T

T

L

I

-

P

-

N

I

I

E

G

G

S

V

E

T

S

L

L

N

Q

P

G

T

D

R

A

I

R

E

F

A

A

F

V

K

E

V

V

L

L

E

R

R

P

M

M

G

G

A

C

K

A

I

V

T

E

Y

Q

T

T

L

A

N

T

D

S

E

T

R

T

Y

V

E

T

-

G

-

P

P

P

I

I

G

G

T

T

I

L

R

K

-

A

V

I

E

P

H

H

A

V

P

D

L

M

H

E

A

P

V

M

T

T

V

-

E

-

N

-

I

-

A

-

W

-

L

-

I

-

D

D

E

A

L

F

P

L

A

T

L

A

S

A

I

V

A

L

M

A

A

A

C

V

A

A

E

D

G

G

K

T

S

T

I

Q

I

I

K

T

N

G

A

I

E

A

E

N

L

Q

R

R

V

V

K

K

E

E

S

C

D

N

R

R

I

I

K

A

T

A

V

M

V

K

D

D

N

Q

L

L

N

A

L

K

C

F

G

G

I

V

E

Q

T

C

E

N

E

E

Y

L

P

E

D

D

G

G

Y

I

A

E

V

V

I

I

G

G

G

K

E

P

L

Y

K

Q

S

E

A

L

R

R

-

N

-

P

-

V

-

E

-

G

V

I

N

Y

S

C

F

Y

G

D

D

D

H

H

R

R

I

V

A

A

M

M

S

S

F

H

L

S

I

V

G

L

G

S

L

T

K

I

C

S

G

P

M

H

E

P

V

V

E

L

D

I

I

L

-

E

-

R

E

E

C

C

I

T

N

A

T

K

S

T

F

W

P

P

N

G

F

W

E

D

L

I

L

L

E

S

M

Q

C

F

T

F

K

K

V

V

E

Q

binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: R413 (= R28), S562 (≠ A166), Q563 (= Q167)

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

P07547 Pentafunctional AROM polypeptide; EC 4.2.3.4; EC 2.5.1.19; EC 2.7.1.71; EC 4.2.1.10; EC 1.1.1.25 from Emericella nidulans (strain FGSC A4 / ATCC 38163 / CBS 112.46 / NRRL 194 / M139) (Aspergillus nidulans) (see 2 papers)
28% identity, 94% coverage: 23:423/425 of query aligns to 415:842/1583 of P07547

query
sites
P07547

K

K

S

S

I

I

S

S

H

N

R

R

C

A

A

L

M

V

F

L

A

A

V

A

L

L

A

G

E

S

G

G

E

T

S

C

R

R

V

I

E

K

N

N

F

L

L

L

R

H

A

S

E

D

D

D

T

T

-

E

-

V

-

M

L

L

N

N

T

A

L

L

K

E

I

R

V

L

G

G

H

A

L

A

G

T

A

F

Q

S

I

W

H

E

D

E

G

G

E

E

V

V

I

L

T

V

I

V

R

N

S

G

N

K

G

G

-

G

-

N

I

L

Q

Q

E

A

T

S

S

S

E

S

I

P

L

L

D

Y

C

L

G

G

N

N

S

A

G

G

T

T

G

A

M

S

R

R

L

F

F

L

C

T

G

T

L

V

L

A

-

T

-

L

-

A

-

N

S

S

A

T

E

V

G

D

H

S

F

S

V

V

L

L

T

T

G

G

D

N

E

N

Y

R

L

M

K

K

R

Q

R

R

P

P

M

I

K

G

R

D

V

L

T

V

Q

D

P

A

L

L

R

T

S

A

I

N

G

G

A

A

K

S

L

I

D

E

G

Y

R

V

N

E

N

R

G

T

D

G

L

S

A

L

P

P

L

L

S

K

I

I

R

A

G

A

A

S

S

G

L

G

K

F

A

A

-

G

-

N

F

I

D

N

Y

L

V

A

S

A

P

K

I

V

A

S

S

S

A

Q

Q

Y

V

V

K

S

S

S

A

L

M

L

M

M

L

C

A

A

-

P

-

Y

-

A

-

K

-

E

-

P

-

V

A

T

L

L

R

R

S

L

D

V

G

G

V

G

C

K

T

P

F

I

R

S

E

Q

P

P

E

Y

L

I

S

-

R

-

D

D

H

M

T

T

E

T

R

A

M

M

L

M

R

R

G

S

M

F

G

G

A

I

R

D

V

V

E

Q

I

K

N

S

G

T

L

T

E

E

T

E

K

H

I

T

W

Y

-

H

-

I

P

P

L

Q

E

G

A

R

P

Y

L

V

K

N

P

P

L

A

N

E

I

Y

R

V

V

I

P

E

A

S

D

D

P

A

S

S

A

A

F

T

F

Y

F

P

A

L

V

A

A

V

A

A

I

V

T

T

P

G

N

T

S

T

S

C

T

T

L

V

-

P

-

N

I

I

E

G

G

S

V

A

T

S

L

L

N

Q

P

G

T

D

R

A

I

R

E

F

A

A

F

V

K

E

V

V

L

L

E

R

R

P

M

M

G

G

A

C

K

T

I

V

-

E

-

Q

T

T

Y

E

T

T

L

S

N

T

D

T

E

V

R

T

Y

G

E

P

P

S

I

D

G

G

T

I

I

L

R

R

V

-

E

-

H

-

A

-

P

P

L

L

H

P

A

N

V

V

T

D

V

M

E

E

E

P

N

-

I

-

A

-

W

-

L

M

I

T

D

D

E

A

L

F

P

L

A

G

L

A

S

S

I

V

A

L

M

A

A

A

C

I

A

A

E

R

G

G

K

K

-

E

-

S

-

N

-

H

-

T

S

T

I

R

I

I

K

Y

N

G

A

I

E

A

E

N

L

Q

R

R

V

V

K

K

E

E

S

C

D

N

R

R

I

I

K

K

T

A

V

M

V

K

D

D

N

E

L

L

N

A

L

K

C

F

G

G

I

V

E

I

T

C

E

R

E

E

Y

H

P

D

D

D

G

G

Y

L

A

E

V

I

I

D

G

G

G

I

E

D

L

R

K

S

S

N

A

L

R

R

-

Q

-

P

-

V

-

G

V

V

N

F

S

C

F

Y

G

D

D

D

H

H

R

R

I

V

A

A

M

F

S

S

F

F

L

S

I

V

G

L

G

S

L

L

K

V

C

T

G

P

M

Q

E

P

-

T

-

L

V

I

E

L

D

E

I

K

E

E

C

C

I

V

N

G

T

K

S

T

F

W

P

P

N

G

F

W

E

D

L

T

L

L

E

R

M

Q

C

L

T

F

K

K

V

V

Sites not aligning to the query:

44:46 binding NAD(+)
81:84 binding NAD(+)
114:116 binding NAD(+)
119 binding NAD(+)
139:140 binding NAD(+)
161 binding NAD(+)
179:182 binding NAD(+)
190 binding NAD(+)
194 binding Zn(2+)
271 binding Zn(2+)
287 binding Zn(2+)

2pq9A E. Coli epsps liganded with (r)-difluoromethyl tetrahedral reaction intermediate analog (see paper)
28% identity, 93% coverage: 23:417/425 of query aligns to 22:420/427 of 2pq9A

query
sites
2pq9A

K
|
K

S
|
S

I

V

S

S

H

N

R
|
R

C

A

A

L

M

L

F

L

A

A

V

A

L

L

A

A

E

H

G

G

E

K

S

T

R

V

V

L

E

T

N

N

F

L

L

L

R

D

A

S

E

D

D
|
D

T

V

L

R

N

H

T

M

L

L

K

N

I

A

V

L

G

T

H

A

L

L

G

G

A

V

Q

S

-

Y

-

T

I

L

H

S

D

A

D

D

G

R

E

T

V

R

I

C

T

E

I

I

R

I

S

G

N

N

G

G

-

G

-

P

-

L

I

H

Q

A

E

E

T

G

S

A

E

L

I

E

L

L

D

F

C

L

G

G

N
|
N

S

A

G
|
G

T
|
T

G

A

M

M

R

R

L

P

F

L

C

A

G

A

L

A

L

L

S

C

S

L

A

G

E

S

G

N

H

D

F

I

V

V

L

L

T

T

G

G

D

E

E
x
P

Y

R

L

M

K

K

R

E

R
|
R

P

P

M

I

K

G

R

H

V

L

T

V

Q

D

P

A

L

L

R

R

S

L

I

G

G

G

A

A

K

K

L

I

D

T

G

Y

R

L

N

E

N

Q

G

E

D

N

L

Y

A

P

P

P

L

L

S

R

I

L

R

Q

G

G

A

G

S

F

L

T

K

G

A

G

F

N

D

V

Y

D

V

V

S

D

P

G

I

S

A

V

S
|
S

A
x
S

Q
|
Q

V

F

K

L

S

T

A

A

M

L

L

M

A

T

A

A

L

P

R

L

S

A

-

P

-

E

D

D

G

T

V

V

C

I

T

R

F

I

R

K

E

G

P

D

E

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

R

E

V

I

E

E

I

N

N

Q

G

H

L

Y

E

Q

T

Q

K

F

I

V

W

V

P

K

-

G

L

G

E

Q

A

S

P

Y

L

Q

K

S

P

P

L

G

N

T

I

Y

R

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

T

K

P

-

N

G

S

G

S

T

T

V

L

K

I

V

E

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

F

A

K

D

V

V

L

L

E

E

R

K

M

M

G

G

A

A

K

T

I

I

T

C

Y

W

T

-

L

-

N

-

D

G

E

D

R

D

Y

Y

E

-

P

-

I

-

G

-

T

-

I

I

R

S

V

C

E

T

H

R

A

G

P

E

L

L

H

N

A

A

V

I

T

D

V

M

E

D

E

M

N

N

I

-

A

-

W

H

L

I

I

P

D
|
D

E

A

L

A

P

M

A

T

L

I

S

A

I

T

A

A

M

A

A

L

C

F

A

A

E

K

G

G

K

T

S

T

I

T

I

L

K

R

N

N

A

I

E

Y

E
x
N

L

W

R

R

V

V

K
|
K

E
|
E

S

T

D

D

R
|
R

I

L

K

F

T

A

V

M

V

A

D

T

N

E

L

L

N

R

L

K

C

V

G

G

I

A

E

E

T

V

E

E

Y

G

P

H

D

D

G

Y

Y

I

A

R

V

I

I

T

G

P

E

E

-

K

L

L

K

N

S

F

A

A

R

E

V

I

N

A

S

T

F

Y

G

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

-

S

L

L

I

V

G

A

G

L

L

S

K

D

C

T

G

P

M

V

E

T

V

I

E

L

D

D

I

P

E

K

C

C

I

T

N

A

T
x
K

S

T

F

F

P

P

N

D

F

Y

F

F

E

E

L

Q

L

L

active site: K22 (= K23), S23 (= S24), D49 (= D50), N94 (= N90), P119 (≠ E115), R124 (= R120), D313 (= D312), E341 (= E340), H385 (= H383), R386 (= R384), K411 (≠ T408)
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 (= K23), S23 (= S24), R27 (= R28), G96 (= G92), T97 (= T93), R124 (= R120), S169 (= S165), S170 (≠ A166), Q171 (= Q167), S197 (= S191), Y200 (vs. gap), D313 (= D312), N336 (≠ E335), K340 (= K339), R344 (= R343), H385 (= H383), R386 (= R384), K411 (≠ T408)

Query Sequence

>WP_013459745.1 NCBI__GCF_000183725.1:WP_013459745.1
MISAKVTPAYPFEFKSDAIAPDKSISHRCAMFAVLAEGESRVENFLRAEDTLNTLKIVGH
LGAQIHDDGEVITIRSNGIQETSEILDCGNSGTGMRLFCGLLSSAEGHFVLTGDEYLKRR
PMKRVTQPLRSIGAKLDGRNNGDLAPLSIRGASLKAFDYVSPIASAQVKSAMMLAALRSD
GVCTFREPELSRDHTERMLRGMGARVEINGLETKIWPLEAPLKPLNIRVPADPSSAFFFA
VAAAITPNSSTLIEGVTLNPTRIEAFKVLERMGAKITYTLNDERYEPIGTIRVEHAPLHA
VTVEENIAWLIDELPALSIAMACAEGKSIIKNAEELRVKESDRIKTVVDNLNLCGIETEE
YPDGYAVIGGELKSARVNSFGDHRIAMSFLIGGLKCGMEVEDIECINTSFPNFFELLEMC
TKVER

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