SitesBLAST

SitesBLAST – Find functional sites

SitesBLAST

Comparing WP_012043887.1 NCBI__GCF_000015165.1:WP_012043887.1 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)

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
37% identity, 96% coverage: 9:411/418 of query aligns to 6:424/426 of 3nvsA

query
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active site: K22 (= K25), S23 (= S26), D49 (= D52), N94 (= N94), P119 (≠ D119), R124 (= R124), H128 (≠ P128), Q135 (≠ S135), Y142 (≠ A140), E144 (≠ A142), A247 (≠ S245), A255 (= A253), D314 (= D296), E342 (= E324), H386 (= H373), R387 (= R374), K412 (= K399)
binding glyphosate: K22 (= K25), G96 (= G96), R124 (= R124), Q172 (= Q171), D314 (= D296), E342 (= E324), R345 (= R327), H386 (= H373), R387 (= R374)
binding magnesium ion: E123 (≠ K123), Q145 (≠ P143)
binding shikimate-3-phosphate: K22 (= K25), S23 (= S26), R27 (= R30), T97 (= T97), S170 (= S169), S171 (= S170), Q172 (= Q171), S198 (≠ A198), Y201 (= Y201), D314 (= D296), N337 (= N319), K341 (= K323)
binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: S23 (= S26), R27 (= R30), Q172 (= Q171), Y201 (= Y201), D314 (= D296), K341 (= K323)

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)
37% identity, 96% coverage: 9:411/418 of query aligns to 6:424/426 of Q9KRB0

query
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Q9KRB0

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K22 (= K25) binding 3-phosphoshikimate
S23 (= S26) binding 3-phosphoshikimate
R27 (= R30) binding 3-phosphoshikimate
S170 (= S169) binding 3-phosphoshikimate
S171 (= S170) binding 3-phosphoshikimate
S198 (≠ A198) binding 3-phosphoshikimate
D314 (= D296) binding 3-phosphoshikimate
N337 (= N319) binding 3-phosphoshikimate
K341 (= K323) binding 3-phosphoshikimate

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)
35% identity, 95% coverage: 13:411/418 of query aligns to 398:839/1583 of P07547

query
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P07547

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V

K

K

E

E

C

C

D

N

R

R

I

I

R

K

A

A

L

M

A

K

T

D

E

E

L

L

S

A

R

K

I

F

R

G

P

V

G

-

L

I

G

C

R

R

E

E

D

H

G

D

D

D

D

G

L

L

-

E

I

I

V

D

A

G

A

I

D

D

P

R

G

S

L

N

A

L

G

R

Q

Q

T

P

L

V

P

G

A

G

R

-

I

V

E

F

T

C

Y

Y

E

D

D

D

H

H

R

R

I

V

A

A

M

F

S

S

F

F

A

S

L

V

A

L

A

S

L

L

R

V

I

T

-

P

G

Q

G

P

I

T

V

L

I

I

L

L

D

E

P

K

A

E

C

C

V

V

G

G

K

K

T

T

Y

W

P

P

G

G

Y

W

W

W

D

D

A

T

L

L

R

R

A

Q

L

L

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+)

6hqvA Pentafunctional arom complex from chaetomium thermophilum (see paper)
37% identity, 93% coverage: 19:408/418 of query aligns to 402:824/1555 of 6hqvA

query
sites
6hqvA

V

V

T

T

P

P

G

G

S

S

K

K

S

S

I

I

T

S

N

N

R
|
R

A

A

L

L

L

V

L

L

A

A

L

L

A

G

R

E

G

G

T

T

S

T

R

R

L

I

T

H

G

G

A

L

L

L

K

H

S

S

R

D

D

D

T

V

T

Q

L

Y

M

M

A

L

A

A

L

I

R

E

Q

Q

M

L

G

H

V

G

V

A

V

D

D

F

E

S

P

W

D

E

D

D

T

A

S

G

-

E

-

I

F

L

V

V

T

T

S

G

P

K

G

G

-

G

R

K

L

L

S

Q

R

A

P

S

D

K

Q

E

P

P

L

L

M

Y

L

L

G

G

N

N

A

A

G

G

T

T

A

A

M

S

R

R

F

F

L

L

T

T

A

S

A

V

A

A

L

L

C

C

D

A

-

P

-

S

-

A

-

V

G

S

T

S

V

T

I

V

L

L

D

T

G

G

D

N

D

A

A

R

M

M

R

K

K

V

R

R

P

P

I

I

G

G

P

A

L

L

L

V

T

D

A

A

M

L

Q

R

S

A

-

N

-

G

L

V

G

G

I

V

A

K

A

Y

V

L

A

E

P

K

T

E

G

K

C

S

P

L

P

P

V

V

T

E

V

V

Q

D

G

A

R

A

G

G

H

G

F

F

G

A

S

G

G

G

R

V

V

I

E

E

I

L

D

A

G

A

A

T

L

V

S

S

S
|
S

Q
|
Q

Y

Y

V

V

S

S

A

S

L

I

L

L

M

M

A

A

A

P

D

Y

G

A

Q

H

G

Q

Q

P

I

V

E

T

V

L

V

R

L

L

A

V

G

G

K

G

D

K

L

P

D

I

A

S

R

Q

G

P

Y

Y

V

I

D

D

L

M

T

T

V

I

A

A

A

M

M

M

T

A

A

S

F

F

G

G

A

I

K

K

V

V

E

E

L

R

V

S

-

A

-

E

D

D

R

P

T

N

T

T

W

Y

R

L

V

I

A

-

P

P

T

K

G

G

Y

V

T

Y

A

K

T

N

-

P

D

E

F

Y

V

V

E

E

P

S

D

D

A

A

S

S

A

S

S

A

T

T

Y

Y

L

P

W

L

A

A

A

V

E

A

A

A

L

I

T

T

-

G

-

T

-

C

-

T

-

I

-

P

-

N

-

I

-

G

-

S

-

E

-

S

-

L

Q

Q

G

G

R

D

I

A

D

R

L

F

G

A

V

V

-

E

-

V

-

L

-

R

P

P

I

M

E

G

A

C

F

A

T

V

Q

E

P

Q

D

T

A

A

K

T

A

S

A

T

Q

T

L

V

-

T

-

G

-

P

-

I

-

G

-

T

I

L

R

K

M

A

F

I

P

P

H

H

L

-

P

-

T

-

V

-

I

V

D

D

G

M

S

E

Q

P

M

M

Q

T

D

D

A

A

V

F

P

L

T

T

L

A

A

A

V

V

L

L

A

A

F

V

N

A

A

D

T

G

P

T

V

T

R

Q

F

I

T

T

G

G

I

I

A

A

N

N

L

Q

R

R

V

V

K

K

E

E

C

C

D

N

R

R

I

I

R

A

A

A

L

M

A

K

T

D

E

Q

L

L

S

A

R

K

I

F

R

G

P

V

G

Q

L

C

G

N

R

E

-

L

E

E

D

D

G

G

D

I

D

E

L

V

I

I

V

-

A

-

D

-

P

-

G

G

L

K

A

P

G

Y

Q

Q

T

E

L

L

P

R

A

N

R

P

I

V

E

E

-

G

-

I

-

Y

T

C

Y

Y

E

D

D

D

H

H

R

R

I

V

A

A

M

M

S

S

F

H

A

S

-

V

L

L

A

S

A

T

L

I

R

S

I

P

G

H

G

P

I

V

V

L

I

I

L

L

D

E

P

R

A

E

C

C

V

T

G

A

K

K

T

T

Y

W

P

P

G

G

Y

W

W

W

D

D

A

I

L

L

binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: R413 (= R30), S562 (= S170), Q563 (= Q171)

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

P11043 3-phosphoshikimate 1-carboxyvinyltransferase, chloroplastic; 5-enolpyruvylshikimate-3-phosphate synthase; EPSP synthase; EC 2.5.1.19 from Petunia hybrida (Petunia) (see paper)
35% identity, 97% coverage: 4:409/418 of query aligns to 74:511/516 of P11043

query
sites
P11043

P

P

P

S

L

E

A

I

I

V

I

L

P

Q

P

P

A

I

H

K

P

E

L

I

V

S

G

G

R

T

V

V

T

K

P

L

P

P

G

G

S

S

K

K

S

S

I

L

T

S

N

N

R

R

A

I

L

L

A

A

L

L

A

S

R

E

G

G

T

T

S

T

R

V

L

V

T

D

G

N

A

L

L

L

K

S

S

S

R

D

D

D

T

I

T

H

L

Y

M

M

A

L

A

G

A

A

L

L

R

K

Q

T

M

L

G

G

V

L

V

H

V

V

D

E

E

E

P

D

D

S

D

A

T

N

S

Q

F

R

V

A

V

V

T

V

S

E

P

G

-

C

-

G

-

L

-

F

-

P

-

V

G

G

R

K

L

E

S

S

R

K

P

E

D

E

Q

I

P

Q

L

L

M

F

L

L

G

G

N

N

A

A

G
|
G

T

T

A

A

M

M

R

R

F

P

L

L

T

T

A

A

A

V

A

T

L

V

C

A

D

G

G

G

T

N

-

S

-

R

V

Y

I

V

L

L

D

D

G

G

D

V

D

P

A

R

M

M

R

R

K

E

R

R

P

P

I

I

G

S

P

D

L

L

L

V

T

D

A

G

M

L

Q

K

S

Q

L

L

G

G

-

A

-

E

I

V

A

D

A

C

V

F

A

L

P

G

T

T

G

K

C

C

P

P

V

V

T

R

V

I

Q

V

G

S

R

K

G

G

H

G

F

L

G

P

S

G

G

G

R

K

V

V

E

K

I

L

D

S

G

G

A

S

L

I

S

S

Q

Q

Y

Y

V

L

S

T

A

A

L

L

M

M

A

A

A

P

D

L

G

A

Q

L

G

G

Q

D

I

V

E

E

V

I

V

E

L

I

A

I

G

D

K

K

D

-

L

L

D

I

A

S

R

V

G

P

Y

Y

V

V

D

E

L

M

T

T

V

L

A

K

A

L

M

M

T

E

A

R

F

F

G

G

A

I

K

S

V

V

E

E

L

H

V

S

-

S

-

W

D

D

R

R

T

F

W

V

R

R

V

G

A

G

P

Q

T

K

G

Y

Y

K

T

S

A

P

T

G

D

K

F

A

V

F

V

V

E

E

P

G

D

D

A

A

S

S

A

S

S

A

T

S

Y

Y

L

F

W

L

A

A

A

G

E

A

A

A

L

V

T

T

Q

G

G

G

R

T

I

I

D

T

L

V

G

E

V

G

P

C

I

G

E

T

A

N

F

S

T

L

Q

Q

P

G

D

D

A

V

K

K

A

F

A

A

Q

E

L

V

I

L

R

E

M

K

F

M

-

G

-

A

-

E

-

V

-

T

-

W

-

T

-

E

-

N

-

S

-

V

-

T

-

V

-

K

-

G

-

P

-

R

-

S

-

G

-

R

P

K

H

H

L

L

P

R

T

A

V

I

-

D

I

V

D

N

G

M

S

N

Q

K

M

M

Q

P

D

D

A

V

V

A

P

M

T

T

L

L

A

A

V

V

L

V

A

A

A

L

F

Y

N

A

A

D

T

G

P

P

V

T

R

A

F

I

T

R

G

D

I

V

A

A

N

S

L

W

R

R

V

V

K

K

E

E

C

T

D

E

R

R

I

M

R

I

A

A

L

I

A

C

T

T

E

E

L

L

S

R

R

K

I

L

R

-

P

-

G

G

L

A

G

T

R

V

E

E

D

E

G

G

D

P

D

D

L

Y

I

C

V

I

A

I

A

T

D

P

P

P

G

E

L

K

A

L

G

N

Q

V

T

T

L

-

P

-

A

-

R

D

I

I

E

D

T

T

Y

Y

E

D

D

D

H

H

R

R

I

M

A

A

M

M

S

A

F

F

A

S

L

L

A

A

L

C

R

A

I

D

G

V

G

P

I

V

V

T

I

I

L

N

D

D

P

P

A

G

C

C

V

T

G

R

K

K

T

T

Y

F

P

P

G

N

Y

Y

W

F

D

D

A

V

L

L

R

Q

G173 (= G96) mutation to A: This mutant becomes resistant to glyphosate due to a lower affinity. Shows a slight reduction in EPSP synthase activity.

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)
34% identity, 94% coverage: 19:410/418 of query aligns to 18:443/450 of 7tbuA

query
sites
7tbuA

V

I

T

V

P

P

G

G

S

S

K

K

S
|
S

I

I

T

S

N

N

R
|
R

A

A

L

L

L

I

L

L

A

A

L

L

A

G

R

N

G

G

T

T

S

V

R

R

L

V

T

K

G

N

A

L

L

L

K

H

S

S

R

D

D

D

T

T

T

K

L

H

M

M

-

L

-

D

-

A

A

V

A

A

A

S

L

L

R

K

Q

G

M

A

G

E

V

I

V

S

V

T

D

E

E

D

P

N

D

G

D

E

T

T

S

I

F

V

V

V

V

K

T

G

S

N

P

G

G

G

R

N

L

L

S

V

R

T

P

S

D

G

Q

E

P

E

L

L

M

Y

L

L

G

G

N

N

A

A

G

G

T

T

A

A

M

S

R

R

F

F

L

L

T

T

A

T

A

V

A

A

A

S

L

L

C

V

D

G

G

K

T

S

-

Q

-

A

-

S

-

D

V

V

I

I

L

L

D

T

G

G

D

N

D

A

A

R

M

M

R

Q

K

E

R

R

P

P

I

I

G

G

P

P

L

L

L

V

T

D

A

A

M

L

Q

R

S

S

L

N

G

G

-

S

-

E

I

I

A

E

A

Y

V

L

A

N

P

K

T

Q

G

G

C

S

P

L

P

P

V

L

T

K

V

I

Q

S

G

A

R

G

G

N

H

G

F

L

G

K

S

G

G

G

R

R

V

I

E

E

I

L

D

A

G

A

A

T

L

I

S
|
S

Q
|
Q

Y

Y

V

V

S

S

A

S

L

I

L

L

M

M

A

C

A

A

A

P

D

Y

G

A

Q

K

G

E

Q

P

I

V

E

T

V

L

V

A

L

L

A

V

G

G

K

G

D

K

L

P

D

I

A
x
S

R

Q

G

L

Y
|
Y

V

I

D

D

L

M

T

T

V

C

A

A

A

M

M

M

T

K

A

S

F

F

G

G

A

I

K

E

V

V

-

T

-

K

E

S

L

T

V

T

D

E

R

E

T

Y

T

T

W

Y

R

H

V

I

A

P

P

K

T

G

G

T

Y

Y

-

K

T

N

A

P

T

S

D

E

F

Y

V

V

V

I

E

E

P

S

D

D

A

A

S

S

A

S

S

A

T

T

Y

Y

L

P

W

L

A

A

A

F

E

A

A

A

L

M

T

T

Q

G

G

T

R

S

I

C

D

T

L

I

G

P

V

N

P

I

I

G

E

S

A

S

F

S

T

L

Q

Q

P

G

D

D

A

A

K

K

A

F

A

A

-

V

-

D

-

V

-

L

-

K

-

P

-

M

-

G

-

C

-

K

-

V

-

E

-

Q

-

T

-

S

-

T

-

V

-

T

-

G

-

P

-

R

Q

G

L

H

I

L

R

K

M

P

F

L

P

P

H

H

L

-

P

-

T

-

V

-

I

V

D

D

G

M

S

E

Q

P

M

M

Q

T

D

D

A

A

V

F

P

L

T

T

L

A

A

S

V

V

L

V

A

A

F

V

-

A

-

K

N

G

A

G

T

S

P

S

V

T

R

S

F

I

T

T

G

G

I

I

A

A

N

N

L

Q

R

R

V

V

K

K

E

E

C

C

D

N

R

R

I

I

R

E

A

A

L

M

A

V

T

T

E

E

L

L

S

A

R

K

I

F

R

G

-

V

P

P

G

A

L

N

G

E

R

L

E

P

D

D

G

G

D

I

D

E

L

I

I

H

V

G

A

I

A

D

D

I

P

E

G

D

L

L

A

K

G

T

Q

P

T

E

L

I

P

S

A

K

R

R

-

G

I

V

E

S

T

S

Y

Y

E

D

D

D

H

H

R

R

I

V

A

A

M

M

S

S

F

F

A

S

-

L

L

L

A

A

A

G

L

L

R

C

I

K

G

E

G

P

I

V

V

L

I

I

L

L

D

E

P

-

A

-

C

-

V

-

G

-

K

R

T

T

Y

W

P

P

G

G

Y

W

W

W

D

D

A

I

L

L

R

H

A

S

binding shikimate-3-phosphate: S25 (= S26), R29 (= R30), S178 (= S169), S179 (= S170), Q180 (= Q171), S207 (≠ A198), Y210 (= Y201)

7tm6A Crystal structure of shikimate-3-phosphate and glyphosate bound 3- phosphoshikimate 1-carboxyvinyltransferase from klebsiella pneumoniae
37% identity, 96% coverage: 9:408/418 of query aligns to 5:419/426 of 7tm6A

query
sites
7tm6A

I

L

P

Q

P

P

A

I

H

A

P

R

L

V

V

E

G

G

R

T

V

V

T

N

P

L

P

P

G

G

S

S

K
|
K

S
|
S

I

V

T

S

N

N

R
|
R

A

A

L

L

A

A

L

L

A

A

R

R

G

G

T

T

S

T

R

V

L

L

T

T

G

N

A

L

L

L

K

D

S

S

R

D

D

D

T

V

T

R

L

H

M

M

A

L

A

N

A

A

L

L

R

S

Q

A

M

L

G

G

V

V

V

Q

V

Y

D

T

-

L

E

S

P

A

D

D

D

R

T

T

S

R

F

C

V

E

V

V

T

T

S

G

P

N

G

G

R

G

L

P

S

L

R

R

P

S

D

A

Q

A

-

A

-

L

P

E

L

L

M

F

L

L

G

G

N

N

A

A

G
|
G

T
|
T

A

A

M

M

R

R

F

P

L

L

T

A

A

A

A

L

A

C

L

L

C

G

D

S

G

N

T

D

V

I

I

V

L

L

D

T

G

G

D

E

D

P

A

R

M

M

R

K

K

E

R
|
R

P

P

I

I

G

G

P

H

L

L

L

V

T

D

A

A

M

L

Q

R

S

Q

L

G

G

G

-

A

-

Q

I

I

A

D

A

C

V

L

A

E

P

Q

T

E

G

N

C

Y

P

P

V

L

T

R

V

L

Q

-

G

-

R

R

G

G

H

G

F

F

G

Q

S

G

G

G

R

N

V

V

E

E

I

V

D

D

G

G

A

S

L

V

S
|
S

Q
|
Q

Y

F

V

L

S

T

A

A

L

L

M

M

A

T

A

A

A

P

D

L

G

A

Q

P

G

Q

Q

D

I

T

E

V

V

I

V

V

L

I

A

K

G

G

K

-

D

D

L

L

D

V

A
x
S

R

K

G

P

Y
|
Y

V

I

D

D

L

I

T

T

V

L

A

H

A

L

M

M

T

K

A

T

F

F

G

G

A

V

K

E

V

V

-

D

-

N

E

Q

L

S

V

Y

D

Q

R

R

T

F

T

V

W

V

R

R

V

G

A

K

P

Q

T

Q

G

Y

Y

Q

T

S

A

P

T

G

D

D

F

Y

V

L

V

V

E

E

P

G

D

D

A

A

S

S

A

S

S

A

T

S

Y

Y

L

F

W

L

A

A

E

G

A

A

L

I

T

K

Q

G

G

G

R

T

I

V

D

K

L

V

G

T

V

G

P

I

I

G

E

R

A

N

F

S

T

V

Q

Q

P

G

D

D

A

I

K

R

A

F

A

A

Q

D

L

V

I

L

R

E

M

K

F

M

-

G

-

A

-

T

-

V

-

T

-

W

-

G

-

D

-

F

-

I

-

A

-

C

-

T

-

H

P

G

H

E

L

L

P

K

T

A

V

V

-

D

I

M

D

D

G

M

S

N

Q

H

M

I

Q

P

D
|
D

A

A

V

A

P

M

T

T

L

I

A

A

V

T

L

A

A

A

A

L

F

F

N

A

A

Q

T

G

P

T

V

T

R

T

F

L

T

R

G

N

I

I

A

Y

N
|
N

L

W

R

R

V

V

K
|
K

E
|
E

C

T

D

D

R
|
R

I

L

R

F

A

A

L

M

A

A

T

T

E

E

L

L

S

R

R

K

I

V

R

-

P

-

G

G

L

A

G

E

R

V

E

E

D

E

G

G

D

E

D

D

L

Y

I

I

V

R

A

I

A

T

D

P

P

P

G

-

L

-

A

-

G

A

Q

K

T

L

L

K

P

Y

A

A

R

E

I

I

E

G

T

T

Y

Y

E

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

A

S

L

L

A

V

A

A

L

L

R

S

I

D

G

T

G

P

I

V

V

T

I

I

L

L

D

D

P

P

A

K

C

C

V

T

G

A

K

K

T

T

Y

F

P

P

G

D

Y

Y

W

F

D

E

A

Q

L

L

binding glyphosate: K21 (= K25), G95 (= G96), R123 (= R124), Q170 (= Q171), D312 (= D296), E340 (= E324), R343 (= R327), H384 (= H373), R385 (= R374)
binding shikimate-3-phosphate: S22 (= S26), R26 (= R30), T96 (= T97), S168 (= S169), S169 (= S170), Q170 (= Q171), S196 (≠ A198), Y199 (= Y201), D312 (= D296), N335 (= N319), K339 (= K323)

7tm5B Crystal structure of shikimate-3-phosphate bound 3-phosphoshikimate 1- carboxyvinyltransferase from klebsiella pneumoniae
37% identity, 96% coverage: 9:408/418 of query aligns to 6:420/427 of 7tm5B

query
sites
7tm5B

I

L

P

Q

P

P

A

I

H

A

P

R

L

V

V

E

G

G

R

T

V

V

T

N

P

L

P

P

G

G

S

S

K
|
K

S
|
S

I

V

T

S

N

N

R
|
R

A

A

L

L

A

A

L

L

A

A

R

R

G

G

T

T

S

T

R

V

L

L

T

T

G

N

A

L

L

L

K

D

S

S

R

D

D

D

T

V

T

R

L

H

M

M

A

L

A

N

A

A

L

L

R

S

Q

A

M

L

G

G

V

V

V

Q

V

Y

D

T

-

L

E

S

P

A

D

D

D

R

T

T

S

R

F

C

V

E

V

V

T

T

S

G

P

N

G

G

R

G

L

P

S

L

R

R

P

S

D

A

Q

A

-

A

-

L

P

E

L

L

M

F

L

L

G

G

N

N

A

A

G

G

T

T

A

A

M

M

R

R

F

P

L

L

T

A

A

A

A

L

A

C

L

L

C

G

D

S

G

N

T

D

V

I

I

V

L

L

D

T

G

G

D

E

D

P

A

R

M

M

R

K

K

E

R

R

P

P

I

I

G

G

P

H

L

L

L

V

T

D

A

A

M

L

Q

R

S

Q

L

G

G

G

-

A

-

Q

I

I

A

D

A

C

V

L

A

E

P

Q

T

E

G

N

C

Y

P

P

V

L

T

R

V

L

Q

-

G

-

R

R

G

G

H

G

F

F

G

Q

S

G

G

G

R

N

V

V

E

E

I

V

D

D

G

G

A

S

L

V

S
|
S

Q
|
Q

Y

F

V

L

S

T

A

A

L

L

M

M

A

T

A

A

A

P

D

L

G

A

Q

P

G

Q

Q

D

I

T

E

V

V

I

V

V

L

I

A

K

G

G

K

-

D

D

L

L

D

V

A
x
S

R

K

G

P

Y
|
Y

V

I

D

D

L

I

T

T

V

L

A

H

A

L

M

M

T

K

A

T

F

F

G

G

A

V

K

E

V

V

-

D

-

N

E

Q

L

S

V

Y

D

Q

R

R

T

F

T

V

W

V

R

R

V

G

A

K

P

Q

T

Q

G

Y

Y

Q

T

S

A

P

T

G

D

D

F

Y

V

L

V

V

E

E

P

G

D

D

A

A

S

S

A

S

S

A

T

S

Y

Y

L

F

W

L

A

A

E

G

A

A

L

I

T

K

Q

G

G

G

R

T

I

V

D

K

L

V

G

T

V

G

P

I

I

G

E

R

A

N

F

S

T

V

Q

Q

P

G

D

D

A

I

K

R

A

F

A

A

Q

D

L

V

I

L

R

E

M

K

F

M

-

G

-

A

-

T

-

V

-

T

-

W

-

G

-

D

-

F

-

I

-

A

-

C

-

T

-

H

P

G

H

E

L

L

P

K

T

A

V

V

-

D

I

M

D

D

G

M

S

N

Q

H

M

I

Q

P

D
|
D

A

A

V

A

P

M

T

T

L

I

A

A

V

T

L

A

A

A

A

L

F

F

N

A

A

Q

T

G

P

T

V

T

R

T

F

L

T

R

G

N

I

I

A

Y

N
|
N

L

W

R

R

V

V

K
|
K

E

E

C

T

D

D

R

R

I

L

R

F

A

A

L

M

A

A

T

T

E

E

L

L

S

R

R

K

I

V

R

-

P

-

G

G

L

A

G

E

R

V

E

E

D

E

G

G

D

E

D

D

L

Y

I

I

V

R

A

I

A

T

D

P

P

P

G

-

L

-

A

-

G

A

Q

K

T

L

L

K

P

Y

A

A

R

E

I

I

E

G

T

T

Y

Y

E

N

D

D

H

H

R

R

I

M

A

A

M

M

S

C

F

F

A

S

L

L

A

V

A

A

L

L

R

S

I

D

G

T

G

P

I

V

V

T

I

I

L

L

D

D

P

P

A

K

C

C

V

T

G

A

K

K

T

T

Y

F

P

P

G

D

Y

Y

W

F

D

E

A

Q

L

L

binding shikimate-3-phosphate: K22 (= K25), S23 (= S26), R27 (= R30), S169 (= S169), S170 (= S170), Q171 (= Q171), S197 (≠ A198), Y200 (= Y201), D313 (= D296), N336 (= N319), K340 (= K323)

2pq9A E. Coli epsps liganded with (r)-difluoromethyl tetrahedral reaction intermediate analog (see paper)
35% identity, 94% coverage: 17:408/418 of query aligns to 14:420/427 of 2pq9A

query
sites
2pq9A

G

G

R

T

V

I

T

N

P

L

P

P

G

G

S

S

K
|
K

S
|
S

I

V

T

S

N

N

R
|
R

A

A

L

L

A

A

L

L

A

A

R

H

G

G

T

K

S

T

R

V

L

L

T

T

G

N

A

L

L

L

K

D

S

S

R

D

D
|
D

T

V

T

R

L

H

M

M

A

L

A

N

A

A

L

L

R

T

Q

A

M

L

G

G

V

V

V

S

V

Y

D

T

E

L

P

S

D

A

D

D

T

R

S

T

-

R

-

C

F

E

V

I

T

G

S

N

P

G

G

G

R

P

L

L

S

H

R

A

P

E

D

G

Q

A

-

L

P

E

L

L

M

F

L

L

G

G

N
|
N

A

A

G
|
G

T
|
T

A

A

M

M

R

R

F

P

L

L

T

A

A

A

A

L

A

C

L

L

C

G

D

S

G

N

T

D

V

I

I

V

L

L

D

T

G

G

D

E

D
x
P

A

R

M

M

R

K

K

E

R
|
R

P

P

I

I

G

G

P

H

L

L

L

V

T

D

A

A

M

L

Q

R

S

L

L

G

G

G

-

A

-

K

I

I

A

T

A

Y

V

L

A

E

P

Q

T

E

G

N

C

Y

P

P

V

L

T

R

V

L

Q

Q

G

G

R

-

G

-

H

G

F

F

G

T

S

G

G

G

R

N

V

V

E

D

I

V

D

D

G

G

A

S

L

V

S
|
S

Q
|
Q

Y

F

V

L

S

T

A

A

L

L

M

M

A

T

A

A

A

P

D

L

G

A

Q

P

G

E

Q

D

I

T

E

V

V

I

V

R

L

I

A

K

G

G

K

-

D

D

L

L

D

V

A
x
S

R

K

G

P

Y
|
Y

V

I

D

D

L

I

T

T

V

L

A

N

A

L

M

M

T

K

A

T

F

F

G

G

A

V

K

E

V

I

E

E

L

N

V

Q

D

H

R

Y

T

Q

W

F

R

V

V

V

-

K

-

G

A

G

P

Q

T

S

G

Y

Y

Q

T

S

A

P

T

G

D

T

F

Y

V

L

V

V

E

E

P

G

D

D

A

A

S

S

A

S

S

A

T

S

Y

Y

L

F

W

L

A

A

E

A

A

A

L

I

T

K

Q

G

G

G

R

T

I

V

D

K

L

V

G

T

V

G

P

I

I

G

E

R

A

N

F

S

T

M

Q

Q

P

G

D

D

A

I

K

R

A

F

A

A

Q

D

L

V

I

L

R

E

M

K

F

M

P

G

-

A

-

T

-

I

-

C

-

W

-

G

-

D

-

Y

-

I

-

S

-

C

-

T

-

R

-

G

H

E

L

L

P

N

T

A

V

I

-

D

I

M

D

D

G

M

S

N

Q

H

M

I

Q

P

D
|
D

A

A

V

A

P

M

T

T

L

I

A

A

V

T

L

A

A

A

A

L

F

F

N

A

A

K

T

G

P

T

V

T

R

T

F

L

T

R

G

N

I

I

A

Y

N
|
N

L

W

R

R

V

V

K
|
K

E
|
E

C

T

D

D

R
|
R

I

L

R

F

A

A

L

M

A

A

T

T

E

E

L

L

S

R

R

K

I

V

R

-

P

-

G

G

L

A

G

E

R

V

E

E

D

E

G

G

D

H

D

D

L

Y

I

I

V

R

A

I

A

T

D

P

P

P

G

E

L

-

A

-

G

-

Q

K

T

L

L

N

P

F

A

A

R

E

I

I

E

A

T

T

Y

Y

E

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

A

S

L

L

A

V

A

A

L

L

R

S

I

D

G

T

G

P

I

V

V

T

I

I

L

L

D

D

P

P

A

K

C

C

V

T

G

A

K
|
K

T

T

Y

F

P

P

G

D

Y

Y

W

F

D

E

A

Q

L

L

active site: K22 (= K25), S23 (= S26), D49 (= D52), N94 (= N94), P119 (≠ D119), R124 (= R124), D313 (= D296), E341 (= E324), H385 (= H373), R386 (= R374), K411 (= K399)
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 (= K25), S23 (= S26), R27 (= R30), G96 (= G96), T97 (= T97), R124 (= R124), S169 (= S169), S170 (= S170), Q171 (= Q171), S197 (≠ A198), Y200 (= Y201), D313 (= D296), N336 (= N319), K340 (= K323), R344 (= R327), H385 (= H373), R386 (= R374), K411 (= K399)

2aa9A Epsp synthase liganded with shikimate (see paper)
35% identity, 94% coverage: 17:408/418 of query aligns to 14:420/427 of 2aa9A

query
sites
2aa9A

G

G

R

T

V

I

T

N

P

L

P

P

G

G

S

S

K
|
K

S
|
S

I

V

T

S

N

N

R
|
R

A

A

L

L

A

A

L

L

A

A

R

H

G

G

T

K

S

T

R

V

L

L

T

T

G

N

A

L

L

L

K

D

S

S

R

D

D
|
D

T

V

T

R

L

H

M

M

A

L

A

N

A

A

L

L

R

T

Q

A

M

L

G

G

V

V

V

S

V

Y

D

T

E

L

P

S

D

A

D

D

T

R

S

T

-

R

-

C

F

E

V

I

T

G

S

N

P

G

G

G

R

P

L

L

S

H

R

A

P

E

D

G

Q

A

-

L

P

E

L

L

M

F

L

L

G

G

N
|
N

A

A

G

G

T
|
T

A

A

M

M

R

R

F

P

L

L

T

A

A

A

A

L

A

C

L

L

C

G

D

S

G

N

T

D

V

I

I

V

L

L

D

T

G

G

D

E

D
x
P

A

R

M

M

R

K

K

E

R
|
R

P

P

I

I

G

G

P

H

L

L

L

V

T

D

A

A

M

L

Q

R

S

L

L

G

G

G

-

A

-

K

I

I

A

T

A

Y

V

L

A

E

P

Q

T

E

G

N

C

Y

P

P

V

L

T

R

V

L

Q

Q

G

G

R

-

G

-

H

G

F

F

G

T

S

G

G

G

R

N

V

V

E

D

I

V

D

D

G

G

A

S

L

V

S

S

Q
|
Q

Y

F

V

L

S

T

A

A

L

L

M

M

A

T

A

A

A

P

D

L

G

A

Q

P

G

E

Q

D

I

T

E

V

V

I

V

R

L

I

A

K

G

G

K

-

D

D

L

L

D

V

A

S

R

K

G

P

Y
|
Y

V

I

D

D

L

I

T

T

V

L

A

N

A

L

M

M

T

K

A

T

F

F

G

G

A

V

K

E

V

I

E

E

L

N

V

Q

D

H

R

Y

T

Q

W

F

R

V

V

V

-

K

-

G

A

G

P

Q

T

S

G

Y

Y

Q

T

S

A

P

T

G

D

T

F

Y

V

L

V

V

E

E

P

G

D

D

A

A

S

S

A

S

S

A

T

S

Y

Y

L

F

W

L

A

A

E

A

A

A

L

I

T

K

Q

G

G

G

R

T

I

V

D

K

L

V

G

T

V

G

P

I

I

G

E

R

A

N

F

S

T

M

Q

Q

P

G

D

D

A

I

K

R

A

F

A

A

Q

D

L

V

I

L

R

E

M

K

F

M

P

G

-

A

-

T

-

I

-

C

-

W

-

G

-

D

-

Y

-

I

-

S

-

C

-

T

-

R

-

G

H

E

L

L

P

N

T

A

V

I

-

D

I

M

D

D

G

M

S

N

Q

H

M

I

Q

P

D
|
D

A

A

V

A

P

M

T

T

L

I

A

A

V

T

L

A

A

A

A

L

F

F

N

A

A

K

T

G

P

T

V

T

R

T

F

L

T

R

G

N

I

I

A

Y

N

N

L

W

R

R

V

V

K
|
K

E
|
E

C

T

D

D

R

R

I

L

R

F

A

A

L

M

A

A

T

T

E

E

L

L

S

R

R

K

I

V

R

-

P

-

G

G

L

A

G

E

R

V

E

E

D

E

G

G

D

H

D

D

L

Y

I

I

V

R

A

I

A

T

D

P

P

P

G

E

L

-

A

-

G

-

Q

K

T

L

L

N

P

F

A

A

R

E

I

I

E

A

T

T

Y

Y

E

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

A

S

L

L

A

V

A

A

L

L

R

S

I

D

G

T

G

P

I

V

V

T

I

I

L

L

D

D

P

P

A

K

C

C

V

T

G

A

K
|
K

T

T

Y

F

P

P

G

D

Y

Y

W

F

D

E

A

Q

L

L

active site: K22 (= K25), S23 (= S26), D49 (= D52), N94 (= N94), P119 (≠ D119), R124 (= R124), D313 (= D296), E341 (= E324), H385 (= H373), R386 (= R374), K411 (= K399)
binding (3r,4s,5r)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid: K22 (= K25), S23 (= S26), R27 (= R30), T97 (= T97), Q171 (= Q171), Y200 (= Y201), D313 (= D296), K340 (= K323)

1x8tA Epsps liganded with the (r)-phosphonate analog of the tetrahedral reaction intermediate (see paper)
35% identity, 94% coverage: 17:408/418 of query aligns to 14:420/427 of 1x8tA

query
sites
1x8tA

G

G

R

T

V

I

T

N

P

L

P

P

G

G

S

S

K
|
K

S
|
S

I

V

T

S

N

N

R
|
R

A

A

L

L

A

A

L

L

A

A

R

H

G

G

T

K

S

T

R

V

L

L

T

T

G

N

A

L

L

L

K

D

S

S

R

D

D
|
D

T

V

T

R

L

H

M

M

A

L

A

N

A

A

L

L

R

T

Q

A

M

L

G

G

V

V

V

S

V

Y

D

T

E

L

P

S

D

A

D

D

T

R

S

T

-

R

-

C

F

E

V

I

T

G

S

N

P

G

G

G

R

P

L

L

S

H

R

A

P

E

D

G

Q

A

-

L

P

E

L

L

M

F

L

L

G

G

N
|
N

A

A

G

G

T
|
T

A

A

M

M

R

R

F

P

L

L

T

A

A

A

A

L

A

C

L

L

C

G

D

S

G

N

T

D

V

I

I

V

L

L

D

T

G

G

D

E

D
x
P

A

R

M

M

R

K

K

E

R
|
R

P

P

I

I

G

G

P

H

L

L

L

V

T

D

A

A

M

L

Q

R

S

L

L

G

G

G

-

A

-

K

I

I

A

T

A

Y

V

L

A

E

P

Q

T

E

G

N

C

Y

P

P

V

L

T

R

V

L

Q

Q

G

G

R

-

G

-

H

G

F

F

G

T

S

G

G

G

R

N

V

V

E

D

I

V

D

D

G

G

A

S

L

V

S
|
S

Q
|
Q

Y

F

V

L

S

T

A

A

L

L

M

M

A

T

A

A

A

P

D

L

G

A

Q

P

G

E

Q

D

I

T

E

V

V

I

V

R

L

I

A

K

G

G

K

-

D

D

L

L

D

V

A
x
S

R

K

G

P

Y
|
Y

V

I

D

D

L

I

T

T

V

L

A

N

A

L

M

M

T

K

A

T

F

F

G

G

A

V

K

E

V

I

E

E

L

N

V

Q

D

H

R

Y

T

Q

W

F

R

V

V

V

-

K

-

G

A

G

P

Q

T

S

G

Y

Y

Q

T

S

A

P

T

G

D

T

F

Y

V

L

V

V

E

E

P

G

D

D

A

A

S

S

A

S

S

A

T

S

Y

Y

L

F

W

L

A

A

E

A

A

A

L

I

T

K

Q

G

G

G

R

T

I

V

D

K

L

V

G

T

V

G

P

I

I

G

E

R

A

N

F

S

T

M

Q

Q

P

G

D

D

A

I

K

R

A

F

A

A

Q

D

L

V

I

L

R

E

M

K

F

M

P

G

-

A

-

T

-

I

-

C

-

W

-

G

-

D

-

Y

-

I

-

S

-

C

-

T

-

R

-

G

H

E

L

L

P

N

T

A

V

I

-

D

I

M

D

D

G

M

S

N

Q

H

M

I

Q

P

D
|
D

A

A

V

A

P

M

T

T

L

I

A

A

V

T

L

A

A

A

A

L

F

F

N

A

A

K

T

G

P

T

V

T

R

T

F

L

T

R

G

N

I

I

A

Y

N
|
N

L

W

R

R

V

V

K
|
K

E
|
E

C

T

D

D

R
|
R

I

L

R

F

A

A

L

M

A

A

T

T

E

E

L

L

S

R

R

K

I

V

R

-

P

-

G

G

L

A

G

E

R

V

E

E

D

E

G

G

D

H

D

D

L

Y

I

I

V

R

A

I

A

T

D

P

P

P

G

E

L

-

A

-

G

-

Q

K

T

L

L

N

P

F

A

A

R

E

I

I

E

A

T

T

Y

Y

E

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

A

S

L

L

A

V

A

A

L

L

R

S

I

D

G

T

G

P

I

V

V

T

I

I

L

L

D

D

P

P

A

K

C

C

V

T

G

A

K
|
K

T

T

Y

F

P

P

G

D

Y

Y

W

F

D

E

A

Q

L

L

active site: K22 (= K25), S23 (= S26), D49 (= D52), N94 (= N94), P119 (≠ D119), R124 (= R124), D313 (= D296), E341 (= E324), H385 (= H373), R386 (= R374), K411 (= K399)
binding [3r-[3a,4a,5b(r*)]]-5-(1-carboxy-1-phosphonoethoxy)-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid: K22 (= K25), S23 (= S26), R27 (= R30), T97 (= T97), S169 (= S169), S170 (= S170), Q171 (= Q171), S197 (≠ A198), Y200 (= Y201), D313 (= D296), N336 (= N319), K340 (= K323), R344 (= R327), H385 (= H373), R386 (= R374)

1x8rA Epsps liganded with the (s)-phosphonate analog of the tetrahedral reaction intermediate (see paper)
35% identity, 94% coverage: 17:408/418 of query aligns to 14:420/427 of 1x8rA

query
sites
1x8rA

G

G

R

T

V

I

T

N

P

L

P

P

G

G

S

S

K
|
K

S
|
S

I

V

T

S

N

N

R
|
R

A

A

L

L

A

A

L

L

A

A

R

H

G

G

T

K

S

T

R

V

L

L

T

T

G

N

A

L

L

L

K

D

S

S

R

D

D
|
D

T

V

T

R

L

H

M

M

A

L

A

N

A

A

L

L

R

T

Q

A

M

L

G

G

V

V

V

S

V

Y

D

T

E

L

P

S

D

A

D

D

T

R

S

T

-

R

-

C

F

E

V

I

T

G

S

N

P

G

G

G

R

P

L

L

S

H

R

A

P

E

D

G

Q

A

-

L

P

E

L

L

M

F

L

L

G

G

N
|
N

A

A

G
|
G

T
|
T

A

A

M

M

R

R

F

P

L

L

T

A

A

A

A

L

A

C

L

L

C

G

D

S

G

N

T

D

V

I

I

V

L

L

D

T

G

G

D

E

D
x
P

A

R

M

M

R

K

K

E

R
|
R

P

P

I

I

G

G

P

H

L

L

L

V

T

D

A

A

M

L

Q

R

S

L

L

G

G

G

-

A

-

K

I

I

A

T

A

Y

V

L

A

E

P

Q

T

E

G

N

C

Y

P

P

V

L

T

R

V

L

Q

Q

G

G

R

-

G

-

H

G

F

F

G

T

S

G

G

G

R

N

V

V

E

D

I

V

D

D

G

G

A

S

L

V

S
|
S

Q
|
Q

Y

F

V

L

S

T

A

A

L

L

M

M

A

T

A

A

A

P

D

L

G

A

Q

P

G

E

Q

D

I

T

E

V

V

I

V

R

L

I

A

K

G

G

K

-

D

D

L

L

D

V

A
x
S

R

K

G

P

Y
|
Y

V

I

D

D

L

I

T

T

V

L

A

N

A

L

M

M

T

K

A

T

F

F

G

G

A

V

K

E

V

I

E

E

L

N

V

Q

D

H

R

Y

T

Q

W

F

R

V

V

V

-

K

-

G

A

G

P

Q

T

S

G

Y

Y

Q

T

S

A

P

T

G

D

T

F

Y

V

L

V

V

E

E

P

G

D

D

A

A

S

S

A

S

S

A

T

S

Y

Y

L

F

W

L

A

A

E

A

A

A

L

I

T

K

Q

G

G

G

R

T

I

V

D

K

L

V

G

T

V

G

P

I

I

G

E

R

A

N

F

S

T

M

Q

Q

P

G

D

D

A

I

K

R

A

F

A

A

Q

D

L

V

I

L

R

E

M

K

F

M

P

G

-

A

-

T

-

I

-

C

-

W

-

G

-

D

-

Y

-

I

-

S

-

C

-

T

-

R

-

G

H

E

L

L

P

N

T

A

V

I

-

D

I

M

D

D

G

M

S

N

Q

H

M

I

Q

P

D
|
D

A

A

V

A

P

M

T

T

L

I

A

A

V

T

L

A

A

A

A

L

F

F

N

A

A

K

T

G

P

T

V

T

R

T

F

L

T

R

G

N

I

I

A

Y

N
|
N

L

W

R

R

V

V

K
|
K

E
|
E

C

T

D

D

R

R

I

L

R

F

A

A

L

M

A

A

T

T

E

E

L

L

S

R

R

K

I

V

R

-

P

-

G

G

L

A

G

E

R

V

E

E

D

E

G

G

D

H

D

D

L

Y

I

I

V

R

A

I

A

T

D

P

P

P

G

E

L

-

A

-

G

-

Q

K

T

L

L

N

P

F

A

A

R

E

I

I

E

A

T

T

Y

Y

E

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

A

S

L

L

A

V

A

A

L

L

R

S

I

D

G

T

G

P

I

V

V

T

I

I

L

L

D

D

P

P

A

K

C

C

V

T

G

A

K
|
K

T

T

Y

F

P

P

G

D

Y

Y

W

F

D

E

A

Q

L

L

active site: K22 (= K25), S23 (= S26), D49 (= D52), N94 (= N94), P119 (≠ D119), R124 (= R124), D313 (= D296), E341 (= E324), H385 (= H373), R386 (= R374), K411 (= K399)
binding [3r-[3a,4a,5b(s*)]]-5-(1-carboxy-1-phosphonoethoxy)-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid: K22 (= K25), S23 (= S26), R27 (= R30), G96 (= G96), T97 (= T97), R124 (= R124), S169 (= S169), S170 (= S170), Q171 (= Q171), S197 (≠ A198), Y200 (= Y201), D313 (= D296), N336 (= N319), K340 (= K323), E341 (= E324), H385 (= H373), K411 (= K399)

1g6tA Structure of epsp synthase liganded with shikimate-3-phosphate (see paper)
35% identity, 94% coverage: 17:408/418 of query aligns to 14:420/427 of 1g6tA

query
sites
1g6tA

G

G

R

T

V

I

T

N

P

L

P

P

G

G

S

S

K
|
K

S
|
S

I

V

T

S

N

N

R
|
R

A

A

L

L

A

A

L

L

A

A

R

H

G

G

T

K

S

T

R

V

L

L

T

T

G

N

A

L

L

L

K

D

S

S

R

D

D
|
D

T

V

T

R

L

H

M

M

A

L

A

N

A

A

L

L

R

T

Q

A

M

L

G

G

V

V

V

S

V

Y

D

T

E

L

P

S

D

A

D

D

T

R

S

T

-

R

-

C

F

E

V

I

T

G

S

N

P

G

G

G

R

P

L

L

S

H

R

A

P

E

D

G

Q

A

-

L

P

E

L

L

M

F

L

L

G

G

N
|
N

A

A

G
|
G

T
|
T

A

A

M

M

R

R

F

P

L

L

T

A

A

A

A

L

A

C

L

L

C

G

D

S

G

N

T

D

V

I

I

V

L

L

D

T

G

G

D

E

D
x
P

A

R

M

M

R

K

K

E

R
|
R

P

P

I

I

G

G

P

H

L

L

L

V

T

D

A

A

M

L

Q

R

S

L

L

G

G

G

-

A

-

K

I

I

A

T

A

Y

V

L

A

E

P

Q

T

E

G

N

C

Y

P

P

V

L

T

R

V

L

Q

Q

G

G

R

-

G

-

H

G

F

F

G

T

S

G

G

G

R

N

V

V

E

D

I

V

D

D

G

G

A

S

L

V

S
|
S

Q
|
Q

Y

F

V

L

S

T

A

A

L

L

M

M

A

T

A

A

A

P

D

L

G

A

Q

P

G

E

Q

D

I

T

E

V

V

I

V

R

L

I

A

K

G

G

K

-

D

D

L

L

D

V

A
x
S

R

K

G

P

Y
|
Y

V

I

D

D

L

I

T

T

V

L

A

N

A

L

M

M

T

K

A

T

F

F

G

G

A

V

K

E

V

I

E

E

L

N

V

Q

D

H

R

Y

T

Q

W

F

R

V

V

V

-

K

-

G

A

G

P

Q

T

S

G

Y

Y

Q

T

S

A

P

T

G

D

T

F

Y

V

L

V

V

E

E

P

G

D

D

A

A

S

S

A

S

S

A

T

S

Y

Y

L

F

W

L

A

A

E

A

A

A

L

I

T

K

Q

G

G

G

R

T

I

V

D

K

L

V

G

T

V

G

P

I

I

G

E

R

A

N

F

S

T

M

Q

Q

P

G

D

D

A

I

K

R

A

F

A

A

Q

D

L

V

I

L

R

E

M

K

F

M

P

G

-

A

-

T

-

I

-

C

-

W

-

G

-

D

-

Y

-

I

-

S

-

C

-

T

-

R

-

G

H

E

L

L

P

N

T

A

V

I

-

D

I

M

D

D

G

M

S

N

Q

H

M

I

Q

P

D
|
D

A

A

V

A

P

M

T

T

L

I

A

A

V

T

L

A

A

A

A

L

F

F

N

A

A

K

T

G

P

T

V

T

R

T

F

L

T

R

G

N

I

I

A

Y

N
|
N

L

W

R

R

V

V

K
|
K

E
|
E

C

T

D

D

R

R

I

L

R

F

A

A

L

M

A

A

T

T

E

E

L

L

S

R

R

K

I

V

R

-

P

-

G

G

L

A

G

E

R

V

E

E

D

E

G

G

D

H

D

D

L

Y

I

I

V

R

A

I

A

T

D

P

P

P

G

E

L

-

A

-

G

-

Q

K

T

L

L

N

P

F

A

A

R

E

I

I

E

A

T

T

Y

Y

E

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

A

S

L

L

A

V

A

A

L

L

R

S

I

D

G

T

G

P

I

V

V

T

I

I

L

L

D

D

P

P

A

K

C

C

V

T

G

A

K
|
K

T

T

Y

F

P

P

G

D

Y

Y

W

F

D

E

A

Q

L

L

active site: K22 (= K25), S23 (= S26), D49 (= D52), N94 (= N94), P119 (≠ D119), R124 (= R124), D313 (= D296), E341 (= E324), H385 (= H373), R386 (= R374), K411 (= K399)
binding phosphate ion: K22 (= K25), G96 (= G96), T97 (= T97), R124 (= R124), Q171 (= Q171), E341 (= E324), K411 (= K399)
binding shikimate-3-phosphate: K22 (= K25), S23 (= S26), R27 (= R30), T97 (= T97), S169 (= S169), S170 (= S170), Q171 (= Q171), S197 (≠ A198), Y200 (= Y201), D313 (= D296), N336 (= N319), K340 (= K323)

1g6sA Structure of epsp synthase liganded with shikimate-3-phosphate and glyphosate (see paper)
35% identity, 94% coverage: 17:408/418 of query aligns to 14:420/427 of 1g6sA

query
sites
1g6sA

G

G

R

T

V

I

T

N

P

L

P

P

G

G

S

S

K
|
K

S
|
S

I

V

T

S

N

N

R
|
R

A

A

L

L

A

A

L

L

A

A

R

H

G

G

T

K

S

T

R

V

L

L

T

T

G

N

A

L

L

L

K

D

S

S

R

D

D
|
D

T

V

T

R

L

H

M

M

A

L

A

N

A

A

L

L

R

T

Q

A

M

L

G

G

V

V

V

S

V

Y

D

T

E

L

P

S

D

A

D

D

T

R

S

T

-

R

-

C

F

E

V

I

T

G

S

N

P

G

G

G

R

P

L

L

S

H

R

A

P

E

D

G

Q

A

-

L

P

E

L

L

M

F

L

L

G

G

N
|
N

A

A

G
|
G

T
|
T

A

A

M

M

R

R

F

P

L

L

T

A

A

A

A

L

A

C

L

L

C

G

D

S

G

N

T

D

V

I

I

V

L

L

D

T

G

G

D

E

D
x
P

A

R

M

M

R

K

K

E

R
|
R

P

P

I

I

G

G

P

H

L

L

L

V

T

D

A

A

M

L

Q

R

S

L

L

G

G

G

-

A

-

K

I

I

A

T

A

Y

V

L

A

E

P

Q

T

E

G

N

C

Y

P

P

V

L

T

R

V

L

Q

Q

G

G

R

-

G

-

H

G

F

F

G

T

S

G

G

G

R

N

V

V

E

D

I

V

D

D

G

G

A

S

L

V

S
|
S

Q
|
Q

Y

F

V

L

S

T

A

A

L

L

M

M

A

T

A

A

A

P

D

L

G

A

Q

P

G

E

Q

D

I

T

E

V

V

I

V

R

L

I

A

K

G

G

K

-

D

D

L

L

D

V

A
x
S

R

K

G

P

Y
|
Y

V

I

D

D

L

I

T

T

V

L

A

N

A

L

M

M

T

K

A

T

F

F

G

G

A

V

K

E

V

I

E

E

L

N

V

Q

D

H

R

Y

T

Q

W

F

R

V

V

V

-

K

-

G

A

G

P

Q

T

S

G

Y

Y

Q

T

S

A

P

T

G

D

T

F

Y

V

L

V

V

E

E

P

G

D

D

A

A

S

S

A

S

S

A

T

S

Y

Y

L

F

W

L

A

A

E

A

A

A

L

I

T

K

Q

G

G

G

R

T

I

V

D

K

L

V

G

T

V

G

P

I

I

G

E

R

A

N

F

S

T

M

Q

Q

P

G

D

D

A

I

K

R

A

F

A

A

Q

D

L

V

I

L

R

E

M

K

F

M

P

G

-

A

-

T

-

I

-

C

-

W

-

G

-

D

-

Y

-

I

-

S

-

C

-

T

-

R

-

G

H

E

L

L

P

N

T

A

V

I

-

D

I

M

D

D

G

M

S

N

Q

H

M

I

Q

P

D
|
D

A

A

V

A

P

M

T

T

L

I

A

A

V

T

L

A

A

A

A

L

F

F

N

A

A

K

T

G

P

T

V

T

R

T

F

L

T

R

G

N

I

I

A

Y

N
|
N

L

W

R

R

V

V

K
|
K

E
|
E

C

T

D

D

R
|
R

I

L

R

F

A

A

L

M

A

A

T

T

E

E

L

L

S

R

R

K

I

V

R

-

P

-

G

G

L

A

G

E

R

V

E

E

D

E

G

G

D

H

D

D

L

Y

I

I

V

R

A

I

A

T

D

P

P

P

G

E

L

-

A

-

G

-

Q

K

T

L

L

N

P

F

A

A

R

E

I

I

E

A

T

T

Y

Y

E

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

A

S

L

L

A

V

A

A

L

L

R

S

I

D

G

T

G

P

I

V

V

T

I

I

L

L

D

D

P

P

A

K

C

C

V

T

G

A

K
|
K

T

T

Y

F

P

P

G

D

Y

Y

W

F

D

E

A

Q

L

L

active site: K22 (= K25), S23 (= S26), D49 (= D52), N94 (= N94), P119 (≠ D119), R124 (= R124), D313 (= D296), E341 (= E324), H385 (= H373), R386 (= R374), K411 (= K399)
binding glyphosate: K22 (= K25), G96 (= G96), R124 (= R124), Q171 (= Q171), D313 (= D296), E341 (= E324), R344 (= R327), H385 (= H373), R386 (= R374)
binding shikimate-3-phosphate: K22 (= K25), S23 (= S26), R27 (= R30), T97 (= T97), S169 (= S169), S170 (= S170), Q171 (= Q171), S197 (≠ A198), Y200 (= Y201), D313 (= D296), N336 (= N319), K340 (= K323)

P0A6D3 3-phosphoshikimate 1-carboxyvinyltransferase; 5-enolpyruvylshikimate-3-phosphate synthase; EPSP synthase; EPSPS; EC 2.5.1.19 from Escherichia coli (strain K12) (see 5 papers)
35% identity, 94% coverage: 17:408/418 of query aligns to 14:420/427 of P0A6D3

query
sites
P0A6D3

G

G

R

T

V

I

T

N

P

L

P

P

G

G

S

S

K
|
K

S
|
S

I

V

T

S

N

N

R
|
R

A

A

L

L

A

A

L

L

A

A

R

H

G

G

T

K

S

T

R

V

L

L

T

T

G

N

A

L

L

L

K

D

S

S

R

D

D

D

T

V

T

R

L

H

M

M

A

L

A

N

A

A

L

L

R

T

Q

A

M

L

G

G

V

V

V

S

V

Y

D

T

E

L

P

S

D

A

D

D

T

R

S

T

-

R

-

C

F

E

V

I

T

G

S

N

P

G

G

G

R

P

L

L

S

H

R

A

P

E

D

G

Q

A

-

L

P

E

L

L

M

F

L

L

G

G

N

N

A

A

G
|
G

T
|
T

A

A

M

M

R

R

F
x
P

L

L

T

A

A

A

A

L

A

C

L

L

C

G

D

S

G

N

T

D

V

I

I

V

L

L

D

T

G

G

D

E

D

P

A

R

M

M

R

K

K

E

R

R

P

P

I

I

G

G

P

H

L

L

L

V

T

D

A

A

M

L

Q

R

S

L

L

G

G

G

-

A

-

K

I

I

A

T

A

Y

V

L

A

E

P

Q

T

E

G

N

C

Y

P

P

V

L

T

R

V

L

Q

Q

G

G

R

-

G

-

H

G

F

F

G

T

S

G

G

G

R

N

V

V

E

D

I

V

D

D

G

G

A

S

L

V

S
|
S

Q
|
Q

Y

F

V

L

S

T

A

A

L

L

M

M

A

T

A

A

A

P

D

L

G

A

Q

P

G

E

Q

D

I

T

E

V

V

I

V

R

L

I

A

K

G

G

K

-

D

D

L

L

D

V

A
x
S

R

K

G

P

Y

Y

V

I

D

D

L

I

T

T

V

L

A

N

A

L

M

M

T

K

A

T

F

F

G

G

A

V

K

E

V

I

E

E

L

N

V

Q

D

H

R

Y

T

Q

W

F

R

V

V

V

-

K

-

G

A

G

P

Q

T

S

G

Y

Y

Q

T

S

A

P

T

G

D

T

F

Y

V

L

V

V

E

E

P

G

D

D

A

A

S

S

A

S

S

A

T

S

Y

Y

L

F

W

L

A

A

E

A

A

A

L

I

T

K

Q

G

G

G

R

T

I

V

D

K

L

V

G

T

V

G

P

I

I

G

E

R

A

N

F

S

T

M

Q

Q

P

G

D

D

A

I

K

R

A

F

A

A

Q

D

L

V

I

L

R

E

M

K

F

M

P

G

-

A

-

T

-

I

-

C

-

W

-

G

-

D

-

Y

-

I

-

S

-

C

-

T

-

R

-

G

H

E

L

L

P

N

T

A

V

I

-

D

I

M

D

D

G

M

S

N

Q

H

M

I

Q

P

D
|
D

A

A

V

A

P

M

T

T

L

I

A

A

V

T

L

A

A

A

A

L

F

F

N

A

A

K

T

G

P

T

V

T

R

T

F

L

T

R

G

N

I

I

A

Y

N
|
N

L

W

R

R

V

V

K
|
K

E

E

C

T

D

D

R

R

I

L

R

F

A

A

L

M

A

A

T

T

E

E

L

L

S

R

R

K

I

V

R

-

P

-

G

G

L

A

G

E

R

V

E

E

D

E

G

G

D

H

D

D

L

Y

I

I

V

R

A

I

A

T

D

P

P

P

G

E

L

-

A

-

G

-

Q

K

T

L

L

N

P

F

A

A

R

E

I

I

E

A

T

T

Y

Y

E

N

D

D

H

H

R

R

I

M

A

A

M

M

S

C

F

F

A

S

L

L

A

V

A

A

L

L

R

S

I

D

G

T

G

P

I

V

V

T

I

I

L

L

D

D

P

P

A

K

C
|
C

V

T

G

A

K
|
K

T

T

Y

F

P

P

G

D

Y

Y

W

F

D

E

A

Q

L

L

K22 (= K25) binding 3-phosphoshikimate
S23 (= S26) binding 3-phosphoshikimate
R27 (= R30) binding 3-phosphoshikimate
G96 (= G96) mutation to A: Insensitive to glyphosate with unaltered affinity for its first substrate S3P, but displays a 30-fold lower affinity for its second substrate PEP.
T97 (= T97) mutation to I: This mutant is sensitive to glyphosate and causes a substantial decrease in the affinity for PEP. Is insensitive to glyphosate but maintains high affinity for PEP; when associated with S-101.
P101 (≠ F101) mutation to A: Displays a slight decrease of the affinity binding for both S3P and PEP. Decreases the binding affinity of glyphosate, reducing the potency of this inhibitor.; mutation to G: Displays a slight decrease of the affinity binding for both S3P and PEP. Decreases the binding affinity of glyphosate, reducing the potency of this inhibitor.; mutation to L: Displays a 2-fold lower affinity binding for both S3P and PEP. Decreases the binding affinity of glyphosate, reducing the potency of this inhibitor.; mutation to S: Displays a slight decrease of the affinity binding for both S3P and PEP. Decreases the binding affinity of glyphosate, reducing the potency of this inhibitor. Is insensitive to glyphosate but maintains high affinity for PEP; when associated with I-97.
S169 (= S169) binding 3-phosphoshikimate
S170 (= S170) binding 3-phosphoshikimate
Q171 (= Q171) binding 3-phosphoshikimate
S197 (≠ A198) binding 3-phosphoshikimate
D313 (= D296) binding 3-phosphoshikimate; mutation to A: The enolpyruvyl transfer reaction is halted after formation of the tetrahedral adduct of the substrates.
N336 (= N319) binding 3-phosphoshikimate
K340 (= K323) binding 3-phosphoshikimate
C408 (= C396) Modified by bromopyruvate
K411 (= K399) Modified by bromopyruvate

3fjzA E. Coli epsp synthase (t97i) liganded with s3p and glyphosate (see paper)
35% identity, 94% coverage: 17:408/418 of query aligns to 14:420/427 of 3fjzA

query
sites
3fjzA

G

G

R

T

V

I

T

N

P

L

P

P

G

G

S

S

K
|
K

S
|
S

I

V

T

S

N

N

R
|
R

A

A

L

L

A

A

L

L

A

A

R

H

G

G

T

K

S

T

R

V

L

L

T

T

G

N

A

L

L

L

K

D

S

S

R

D

D
|
D

T

V

T

R

L

H

M

M

A

L

A

N

A

A

L

L

R

T

Q

A

M

L

G

G

V

V

V

S

V

Y

D

T

E

L

P

S

D

A

D

D

T

R

S

T

-

R

-

C

F

E

V

I

T

G

S

N

P

G

G

G

R

P

L

L

S

H

R

A

P

E

D

G

Q

A

-

L

P

E

L

L

M

F

L

L

G

G

N
|
N

A

A

G
|
G

T
x
I

A

A

M

M

R

R

F

P

L

L

T

A

A

A

A

L

A

C

L

L

C

G

D

S

G

N

T

D

V

I

I

V

L

L

D

T

G

G

D

E

D
x
P

A

R

M

M

R

K

K

E

R
|
R

P

P

I

I

G

G

P

H

L

L

L

V

T

D

A

A

M

L

Q

R

S

L

L

G

G

G

-

A

-

K

I

I

A

T

A

Y

V

L

A

E

P

Q

T

E

G

N

C

Y

P

P

V

L

T

R

V

L

Q

Q

G

G

R

-

G

-

H

G

F

F

G

T

S

G

G

G

R

N

V

V

E

D

I

V

D

D

G

G

A

S

L

V

S
|
S

Q
|
Q

Y

F

V

L

S

T

A

A

L

L

M

M

A

T

A

A

A

P

D

L

G

A

Q

P

G

E

Q

D

I

T

E

V

V

I

V

R

L

I

A

K

G

G

K

-

D

D

L

L

D

V

A
x
S

R

K

G

P

Y
|
Y

V

I

D

D

L

I

T

T

V

L

A

N

A

L

M

M

T

K

A

T

F

F

G

G

A

V

K

E

V

I

E

E

L

N

V

Q

D

H

R

Y

T

Q

W

F

R

V

V

V

-

K

-

G

A

G

P

Q

T

S

G

Y

Y

Q

T

S

A

P

T

G

D

T

F

Y

V

L

V

V

E

E

P

G

D

D

A

A

S

S

A

S

S

A

T

S

Y

Y

L

F

W

L

A

A

E

A

A

A

L

I

T

K

Q

G

G

G

R

T

I

V

D

K

L

V

G

T

V

G

P
x
I

I
x
G

E

R

A

N

F
x
S

T

M

Q

Q

P

G

D

D

A

I

K

R

A

F

A

A

Q

D

L

V

I

L

R

E

M

K

F

M

P

G

-

A

-

T

-

I

-

C

-

W

-

G

-

D

-

Y

-

I

-

S

-

C

-

T

-

R

-

G

H

E

L

L

P

N

T

A

V

I

-

D

I

M

D

D

G

M

S

N

Q

H

M

I

Q

P

D
|
D

A

A

V

A

P

M

T

T

L

I

A

A

V

T

L

A

A

A

A

L

F

F

N

A

A

K

T

G

P

T

V

T

R

T

F

L

T

R

G

N

I

I

A

Y

N
|
N

L

W

R

R

V

V

K
|
K

E
|
E

C

T

D

D

R
|
R

I

L

R

F

A

A

L

M

A

A

T

T

E

E

L

L

S

R

R

K

I

V

R

-

P

-

G

G

L

A

G

E

R

V

E

E

D

E

G

G

D

H

D

D

L

Y

I

I

V

R

A

I

A

T

D

P

P

P

G

E

L

-

A

-

G

-

Q

K

T

L

L

N

P

F

A

A

R

E

I

I

E

A

T

T

Y

Y

E

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

A

S

L

L

A

V

A

A

L

L

R

S

I

D

G

T

G

P

I

V

V

T

I

I

L

L

D

D

P

P

A

K

C

C

V

T

G

A

K
|
K

T

T

Y

F

P

P

G

D

Y

Y

W

F

D

E

A

Q

L

L

active site: K22 (= K25), S23 (= S26), D49 (= D52), N94 (= N94), P119 (≠ D119), R124 (= R124), D313 (= D296), E341 (= E324), H385 (= H373), R386 (= R374), K411 (= K399)
binding N-(phosphonomethyl)glycine: K22 (= K25), G96 (= G96), R124 (= R124), Q171 (= Q171), D313 (= D296), E341 (= E324), R344 (= R327), H385 (= H373), R386 (= R374)
binding shikimate-3-phosphate: K22 (= K25), S23 (= S26), R27 (= R30), I97 (≠ T97), S169 (= S169), S170 (= S170), Q171 (= Q171), S197 (≠ A198), Y200 (= Y201), D313 (= D296), N336 (= N319), K340 (= K323)
binding serine: I265 (≠ P264), G266 (≠ I265), S269 (≠ F268)

7m0oA Dgt-28 epsps (see paper)
37% identity, 93% coverage: 22:411/418 of query aligns to 3:397/400 of 7m0oA

query
sites
7m0oA

P

P

G

G

S

S

K

K

S

S

I

I

T

T

N

A

R

R

A

A

L

L

L

F

L

L

A

A

L

A

A

A

R

D

G

G

T

V

S

T

R

T

L

L

T

V

G

R

A

P

L

L

K

R

S

S

R

D

D

D

T

T

T

E

L

G

M

F

A

A

A

E

A

G

L

L

R

V

Q

R

M

L

G

G

V

Y

V

R

V

V

D

G

E

R

P

T

D

P

D

D

T

T

S

W

F

Q

V

V

V

D

T

G

S

R

P

P

G

Q

R

G

L

P

S

A

R

V

P

A

D

E

Q

A

P

D

L

V

M

Y

L

C

G

R

N

D

A

G

G

A

T

T

A

T

M

A

R

R

F

F

L

L

T

P

A

T

A

L

A

A

L

A

C

G

D

H

G

G

T

T

V

Y

I

R

L

F

D

D

G

A

D

S

D

P

A

Q

M

M

R

R

K

R

R

R

P

P

I

L

G

L

P

P

L

L

L

S

T

R

A

A

M

L

Q

R

S

D

L

L

G

G

I

V

-

D

-

L

A

R

A

H

V

E

A

E

P

A

T

E

G

G

C

H

P

H

P

P

V

L

T

T

V

V

Q

R

G

A

R

A

G

G

H

V

F

E

G

G

S

-

G

G

R

E

V

V

E

T

I

L

D

D

G

A

A

G

L

Q

S

S

Q

Q

Y

Y

V

L

S

T

A

A

L

L

M

L

A

L

A

G

A

P

D

L

G

T

Q

R

G

Q

Q

G

I

L

E

R

V

I

V

R

L

V

A

A

G

P

K

-

D

-

L

-

D

-

A

-

R

-

G

-

Y

Y

V

V

D

E

L

I

T

T

V

L

A

A

A

M

M

M

T

R

A

A

F

F

G

G

A

V

K

E

V

V

E

A

L

R

V

-

D

E

R

G

T

D

T

V

W

F

R

V

V

V

A

P

P

P

T

G

G

G

Y

Y

T

R

A

A

T

T

D

T

F

Y

V

A

V

I

E

E

P

P

D

D

A

A

S

S

A

T

S

A

T

S

Y

Y

L

F

W

F

A

A

E

A

A

A

L

L

T

T

Q

P

G

G

-

A

-

E

-

V

-

T

-

V

-

P

-

G

-

L

-

G

-

T

-

G

-

A

-

L

R

Q

I

G

D

D

L

L

G

G

V

F

P

-

I

V

E

D

A

V

F

L

T

R

Q

R

P

M

D

G

A

A

K

E

A

V

-

S

-

V

-

G

-

A

-

D

A

A

Q

T

L

T

I

V

R

R

M

G

F

T

P

G

H

E

L

L

P

R

T

G

V

L

I

T

-

A

D

N

G

M

S

R

Q

D

M

I

Q

S

D
|
D

A

T

V

M

P

P

T

T

L

L

A

A

V

A

L

I

A

A

A

P

F

F

N

A

A

S

T

A

P

P

V

V

R

R

F

I

T

E

G

D

I

V

A

A

N

N

L

T

R

R

V

V

K
|
K

E

E

C

C

D

D

R
|
R

I

L

R

E

A

A

L

C

A

A

T

E

E

N

L

L

S

R

R

R

I

L

R

-

P

-

G

G

L

V

G

R

R

V

E

A

D

T

G

G

D

P

D

D

L

W

I

I

V

-

A

E

A

I

D

H

P

P

G

G

L

P

A

A

G

-

Q

-

T

-

L

T

P

G

A

A

R

Q

I

V

E

T

T

S

Y

Y

E

G

D

D

H
|
H

R
|
R

I

I

A

V

M

M

S

S

F

F

A

A

L

V

A

T

A

G

L

L

R

R

I

V

G

P

G

G

I

I

V

S

I

F

L

D

D

D

P

P

A

G

C

C

V

V

G

R

K

K

T

T

Y

F

P

P

G

G

Y

F

W

H

D

E

A

A

L

F

R

A

A

E

L

L

binding phosphate ion: D288 (= D296), K315 (= K323), R319 (= R327), H359 (= H373), R360 (= R374)

1q36A Epsp synthase (asp313ala) liganded with tetrahedral reaction intermediate (see paper)
35% identity, 94% coverage: 17:408/418 of query aligns to 14:420/427 of 1q36A

query
sites
1q36A

G

G

R

T

V

I

T

N

P

L

P

P

G

G

S

S

K
|
K

S
|
S

I

V

T

S

N

N

R
|
R

A

A

L

L

A

A

L

L

A

A

R

H

G

G

T

K

S

T

R

V

L

L

T

T

G

N

A

L

L

L

K

D

S

S

R

D

D
|
D

T

V

T

R

L

H

M

M

A

L

A

N

A

A

L

L

R

T

Q

A

M

L

G

G

V

V

V

S

V

Y

D

T

E

L

P

S

D

A

D

D

T

R

S

T

-

R

-

C

F

E

V

I

T

G

S

N

P

G

G

G

R

P

L

L

S

H

R

A

P

E

D

G

Q

A

-

L

P

E

L

L

M

F

L

L

G

G

N
|
N

A

A

G
|
G

T
|
T

A

A

M

M

R

R

F

P

L

L

T

A

A

A

A

L

A

C

L

L

C

G

D

S

G

N

T

D

V

I

I

V

L

L

D

T

G

G

D

E

D
x
P

A

R

M

M

R

K

K

E

R
|
R

P

P

I

I

G

G

P

H

L

L

L

V

T

D

A

A

M

L

Q

R

S

L

L

G

G

G

-

A

-

K

I

I

A

T

A

Y

V

L

A

E

P

Q

T

E

G

N

C

Y

P

P

V

L

T

R

V

L

Q

Q

G

G

R

-

G

-

H

G

F

F

G

T

S

G

G

G

R

N

V

V

E

D

I

V

D

D

G

G

A

S

L

V

S
|
S

Q
|
Q

Y

F

V

L

S

T

A

A

L

L

M

M

A

T

A

A

A

P

D

L

G

A

Q

P

G

E

Q

D

I

T

E

V

V

I

V

R

L

I

A

K

G

G

K

-

D

D

L

L

D

V

A
x
S

R

K

G

P

Y
|
Y

V

I

D

D

L

I

T

T

V

L

A

N

A

L

M

M

T

K

A

T

F

F

G

G

A

V

K

E

V

I

E

E

L

N

V

Q

D

H

R

Y

T

Q

W

F

R

V

V

V

-

K

-

G

A

G

P

Q

T

S

G

Y

Y

Q

T

S

A

P

T

G

D

T

F

Y

V

L

V

V

E

E

P

G

D

D

A

A

S

S

A

S

S

A

T

S

Y

Y

L

F

W

L

A

A

E

A

A

A

L

I

T

K

Q

G

G

G

R

T

I

V

D

K

L

V

G

T

V

G

P

I

I

G

E

R

A

N

F

S

T

M

Q

Q

P

G

D

D

A

I

K

R

A

F

A

A

Q

D

L

V

I

L

R

E

M

K

F

M

P

G

-

A

-

T

-

I

-

C

-

W

-

G

-

D

-

Y

-

I

-

S

-

C

-

T

-

R

-

G

H

E

L

L

P

N

T

A

V

I

-

D

I

M

D

D

G

M

S

N

Q

H

M

I

Q

P

D
x
A

A

A

V

A

P

M

T

T

L

I

A

A

V

T

L

A

A

A

A

L

F

F

N

A

A

K

T

G

P

T

V

T

R

T

F

L

T

R

G

N

I

I

A

Y

N
|
N

L

W

R

R

V

V

K
|
K

E
|
E

C

T

D

D

R
|
R

I

L

R

F

A

A

L

M

A

A

T

T

E

E

L

L

S

R

R

K

I

V

R

-

P

-

G

G

L

A

G

E

R

V

E

E

D

E

G

G

D

H

D

D

L

Y

I

I

V

R

A

I

A

T

D

P

P

P

G

E

L

-

A

-

G

-

Q

K

T

L

L

N

P

F

A

A

R

E

I

I

E

A

T

T

Y

Y

E

N

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

C

F

F

A

S

L

L

A

V

A

A

L

L

R

S

I

D

G

T

G

P

I

V

V

T

I

I

L

L

D

D

P

P

A

K

C

C

V

T

G

A

K
|
K

T

T

Y

F

P

P

G

D

Y

Y

W

F

D

E

A

Q

L

L

active site: K22 (= K25), S23 (= S26), D49 (= D52), N94 (= N94), P119 (≠ D119), R124 (= R124), A313 (≠ D296), E341 (= E324), H385 (= H373), R386 (= R374), K411 (= K399)
binding 5-(1-carboxy-1-phosphonooxy-ethoxyl)-4-hydroxy-3-phosphonooxy-cyclohex-1-enecarboxylic acid: K22 (= K25), S23 (= S26), R27 (= R30), G96 (= G96), T97 (= T97), R124 (= R124), S169 (= S169), S170 (= S170), Q171 (= Q171), S197 (≠ A198), Y200 (= Y201), N336 (= N319), K340 (= K323), E341 (= E324), R344 (= R327), R386 (= R374), K411 (= K399)

2o0zA Mycobacterium tuberculosis epsp synthase in complex with product (eps)
35% identity, 94% coverage: 14:404/418 of query aligns to 12:415/424 of 2o0zA

query
sites
2o0zA

P

P

L

V

V

R

G

A

R

T

V

V

T

T

P

V

P

P

G

G

S

S

K
|
K

S
|
S

I

Q

T

T

N

N

R
|
R

A

A

L

L

L

V

L

L

A

A

L

L

-

A

-

Q

A

G

R

R

G

G

T

A

S

S

R

T

L

I

T

S

G

G

A

A

L

L

K

R

S

S

R

R

D
|
D

T

T

T

E

L

L

M

M

A

L

A

D

A

A

L

L

R

Q

Q

T

M

L

G

G

V

L

V

R

V

V

D

D

E

-

P

-

D

-

D

G

T

V

S

G

F

S

V

E

V

L

T

T

S

V

P

S

G

G

R

R

L

I

S

E

-

P

R

G

P

P

D

G

Q

A

P

R

L

V

M

D

L

C

G

G

N
x
L

A

A

G

G

T

T

A

V

M

L

R

R

F

F

L

V

T

P

A

P

A

L

A

A

L

L

C

G

D

S

G

V

T

P

V

V

I

T

L

F

D

D

G

G

D

D

D

Q

A

Q

M

A

R

R

K

G

R

R

P

P

I

I

G

A

P

P

L

L

T

D

A

A

M

L

Q

R

S

E

L

L

G

G

I

V

A

A

A

-

V

V

A

D

P

G

T

T

G

G

C

L

P

P

P

-

V

F

T

R

V

V

Q

R

G

G

R

N

G

G

H

S

F

L

G

A

S

G

G

G

R

T

V

V

E

A

I

I

D

D

G

A

A

S

L

A

S
|
S

Q
|
Q

Y

F

V

V

S

S

A

G

L

L

M

L

A

S

A

A

D

S

G

F

Q

T

G

D

Q

G

I

L

E

T

V

V

V

Q

L

H

A

T

G

G

K

S

D

S

L

L

D

P

A
x
S

R

A

G

P

Y

H

V

I

D

A

L

M

T

T

V

A

A

A

A

M

M

L

T

R

A

Q

F

A

G

G

A

V

K

D

V

I

E

D

L

D

V

S

D

T

R

P

T

N

T

R

W

W

R

Q

V

V

A

R

P

P

T

G

G

P

Y

V

T

A

A

A

T

R

D

R

F

W

V

D

V

I

E

E

P

P

D

D

A

L

S

T

A

N

S

A

T

V

Y

A

L

F

W

L

A

S

A

A

E

A

A

V

L

V

T

S

Q

G

G

G

R

T

I

V

D

R

L

I

G

T

V

G

P

W

I

P

E

R

A

V

F

S

T

V

Q

Q

P

P

D

A

A

D

K

H

A

I

A

L

Q

A

L

I

I

L

R

R

M

Q

F

L

P

N

H

A

L

V

-

V

-

I

-

H

-

A

-

D

-

S

-

L

-

E

-

V

-

R

-

G

P

P

T

T

V

G

I

Y

D

D

G

G

S

F

Q

D

M

V

Q

D

-

L

-

R

-

A

-

V

-

G

D
x
E

A

L

V

T

P

P

T

S

L

V

A

A

V

A

L

L

A

A

F

L

N

A

A

S

-

P

-

G

T

S

P

V

V

S

R

R

F

L

T

S

G

G

I

I

A

A

N
x
H

L

L

R

R

V

G

K
x
H

E
|
E

C

T

D

D

R
|
R

I

L

R

A

A

A

L

L

A

S

T

T

E

E

L

I

S

N

R

R

I

L

R

G

P

-

G

G

L

T

G

C

R

R

E

E

D

T

G

P

D

D

D

G

L

L

I

V

V

I

A

T

A

A

D

T

P

P

G

-

L

-

A

-

G

-

Q

-

T

L

L

R

P

P

A

G

R

I

I

W

E

R

T

A

Y

Y

E

A

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

A

F

G

A

A

L

I

A

I

A

G

L

L

R

R

I

V

G

A

G

G

I

V

V

E

I

V

L

D

D

D

P

I

A

A

C

A

V

T

G

T

K
|
K

T

T

Y

L

P

P

G

E

Y

F

active site: D54 (= D52), L94 (≠ N94), E311 (≠ D296), E341 (= E324), H384 (= H373), R385 (= R374), K410 (= K399)
binding 5-[(1-carboxyvinyl)oxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid: K23 (= K25), S24 (= S26), R28 (= R30), S167 (= S169), S168 (= S170), Q169 (= Q171), S196 (≠ A198), E311 (≠ D296), H336 (≠ N319), H340 (≠ K323), R344 (= R327), H384 (= H373), R385 (= R374)

2o0xA Mycobacterium tuberculosis epsp synthase in complex with intermediate
35% identity, 94% coverage: 14:404/418 of query aligns to 12:415/424 of 2o0xA

query
sites
2o0xA

P

P

L

V

V

R

G

A

R

T

V

V

T

T

P

V

P

P

G

G

S

S

K
|
K

S
|
S

I

Q

T

T

N

N

R
|
R

A

A

L

L

L

V

L

L

A

A

L

L

-

A

-

Q

A

G

R

R

G

G

T

A

S

S

R

T

L

I

T

S

G

G

A

A

L

L

K

R

S

S

R

R

D
|
D

T

T

T

E

L

L

M

M

A

L

A

D

A

A

L

L

R

Q

Q

T

M

L

G

G

V

L

V

R

V

V

D

D

E

-

P

-

D

-

D

G

T

V

S

G

F

S

V

E

V

L

T

T

S

V

P

S

G

G

R

R

L

I

S

E

-

P

R

G

P

P

D

G

Q

A

P

R

L

V

M

D

L

C

G

G

N
x
L

A

A

G
|
G

T

T

A

V

M

L

R

R

F

F

L

V

T

P

A

P

A

L

A

A

L

L

C

G

D

S

G

V

T

P

V

V

I

T

L

F

D

D

G

G

D

D

D

Q

A

Q

M

A

R

R

K

G

R
|
R

P

P

I

I

G

A

P

P

L

L

T

D

A

A

M

L

Q

R

S

E

L

L

G

G

I

V

A

A

A

-

V

V

A

D

P

G

T

T

G

G

C

L

P

P

P

-

V

F

T

R

V

V

Q

R

G

G

R

N

G

G

H

S

F

L

G

A

S

G

G

G

R

T

V

V

E

A

I

I

D

D

G

A

A

S

L

A

S
|
S

Q
|
Q

Y

F

V

V

S

S

A

G

L

L

M

L

A

S

A

A

D

S

G

F

Q

T

G

D

Q

G

I

L

E

T

V

V

V

Q

L

H

A

T

G

G

K

S

D

S

L

L

D

P

A
x
S

R

A

G

P

Y
x
H

V

I

D

A

L

M

T

T

V

A

A

A

A

M

M

L

T

R

A

Q

F

A

G

G

A

V

K

D

V

I

E

D

L

D

V

S

D

T

R

P

T

N

T

R

W

W

R

Q

V

V

A

R

P

P

T

G

G

P

Y

V

T

A

A

A

T

R

D

R

F

W

V

D

V

I

E

E

P

P

D

D

A

L

S

T

A

N

S

A

T

V

Y

A

L

F

W

L

A

S

A

A

E

A

A

V

L

V

T

S

Q

G

G

G

R

T

I

V

D

R

L

I

G

T

V

G

P

W

I

P

E

R

A

V

F

S

T

V

Q

Q

P

P

D

A

A

D

K

H

A

I

A

L

Q

A

L

I

I

L

R

R

M

Q

F

L

P

N

H

A

L

V

-

V

-

I

-

H

-

A

-

D

-

S

-

L

-

E

-

V

-

R

-

G

P

P

T

T

V

G

I

Y

D

D

G

G

S

F

Q

D

M

V

Q

D

-

L

-

R

-

A

-

V

-

G

D
x
E

A

L

V

T

P

P

T

S

L

V

A

A

V

A

L

L

A

A

F

L

N

A

A

S

-

P

-

G

T

S

P

V

V

S

R

R

F

L

T

S

G

G

I

I

A

A

N

H

L

L

R

R

V

G

K
x
H

E
|
E

C

T

D

D

R
|
R

I

L

R

A

A

A

L

L

A

S

T

T

E

E

L

I

S

N

R

R

I

L

R

G

P

-

G

G

L

T

G

C

R

R

E

E

D

T

G

P

D

D

D

G

L

L

I

V

V

I

A

T

A

A

D

T

P

P

G

-

L

-

A

-

G

-

Q

-

T

L

L

R

P

P

A

G

R

I

I

W

E

R

T

A

Y

Y

E

A

D

D

H
|
H

R
|
R

I

M

A

A

M

M

S

A

F

G

A

A

L

I

A

I

A

G

L

L

R

R

I

V

G

A

G

G

I

V

V

E

I

V

L

D

D

D

P

I

A

A

C

A

V

T

G

T

K
|
K

T

T

Y

L

P

P

G

E

Y

F

active site: D54 (= D52), L94 (≠ N94), E311 (≠ D296), E341 (= E324), H384 (= H373), R385 (= R374), K410 (= K399)
binding 5-(1-carboxy-1-phosphonooxy-ethoxyl)-4-hydroxy-3-phosphonooxy-cyclohex-1-enecarboxylic acid: K23 (= K25), S24 (= S26), R28 (= R30), G96 (= G96), R124 (= R124), S167 (= S169), S168 (= S170), Q169 (= Q171), S196 (≠ A198), H199 (≠ Y201), E311 (≠ D296), H340 (≠ K323), E341 (= E324), R344 (= R327), R385 (= R374), K410 (= K399)

Query Sequence

>WP_012043887.1 NCBI__GCF_000015165.1:WP_012043887.1
MSSPPLAIIPPAHPLVGRVTPPGSKSITNRALLLAALARGTSRLTGALKSRDTTLMAAAL
RQMGVVVDEPDDTSFVVTSPGRLSRPDQPLMLGNAGTAMRFLTAAAALCDGTVILDGDDA
MRKRPIGPLLTAMQSLGIAAVAPTGCPPVTVQGRGHFGSGRVEIDGALSSQYVSALLMAA
ADGQGQIEVVLAGKDLDARGYVDLTVAAMTAFGAKVELVDRTTWRVAPTGYTATDFVVEP
DASASTYLWAAEALTQGRIDLGVPIEAFTQPDAKAAQLIRMFPHLPTVIDGSQMQDAVPT
LAVLAAFNATPVRFTGIANLRVKECDRIRALATELSRIRPGLGREDGDDLIVAADPGLAG
QTLPARIETYEDHRIAMSFALAALRIGGIVILDPACVGKTYPGYWDALRALGVEMRQL

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