SitesBLAST

6fseA Mus musculus acetylcholinesterase in complex with 1-(4-(4- ethylpiperazin-1-yl)piperidin-1-yl)-2-((4'-methoxy-[1,1'-biphenyl]-4- yl)oxy)ethanone dihydrochloride (15) (see paper)
34% identity, 37% coverage: 62:169/293 of query aligns to 104:216/535 of 6fseA

query
sites
6fseA

P

P

S

Y

T

P

R

R

P

P

A

A

G

-

A

S

P

P

V

T

P

P

V

V

L

L

V

I

F

W

I

I

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G

Y
x
G

W

F

R
x
Y

A

S

-

G

-

A

-

S

L

L

D

D

K

V

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Y

D

D

H

G

S

R

F

F

I

L

A

A

P

-

F

-

N

Q

Q

V

A

E

G

G

F

A

C

V

V

L

V

V

V

S

V

M

N

N

Y

Y

A

R

L

V

-

G

-

T

-

F

-

G

-

F

-

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-

A

C

L

P

P

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G

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S

P

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E

E

A

A

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N

I

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L

I

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D

R

Q

Q

R

M

L

E

-

K

-

A

A

V

L

A

Q

W

W

V

V

A

Q

R

E

N

N

I

I

E

A

A

A

H

F

G

G

D

D

A

P

R

M

R

S

I

V

T

T

V

L

A

F

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G

H
x
E

S
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S

A
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A

G

G

G

A

H

A

L

S

A

V

A

G

M

M

L

H

L

I

T

L

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S

V

L

active site: G121 (= G80), G122 (≠ Y81), S203 (= S156), A204 (= A157)
binding 1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone: G120 (= G79), G121 (= G80), Y124 (≠ R83), E202 (≠ H155)

Sites not aligning to the query:

active site: 327, 440
binding 1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone: 72, 86, 279, 330, 331, 334

6fsdA Mus musculus acetylcholinesterase in complex with 2-(4-biphenylyloxy)- n-[3-(1-piperidinyl)propyl]-acetamide hydrochloride (10) (see paper)
34% identity, 37% coverage: 62:169/293 of query aligns to 104:216/535 of 6fsdA

query
sites
6fsdA

P

P

S

Y

T

P

R

R

P

P

A

A

G

-

A

S

P

P

V

T

P

P

V

V

L

L

V

I

F

W

I

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H

Y

G

G

G
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G

Y
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G

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D

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D

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A

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F

-

N

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E

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A

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V

V

V

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V

M

N

N

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Y

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-

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F

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A

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R

M

L

E

-

K

-

A

A

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A

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W

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V

A

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E

N

N

I

I

E

A

A

A

H

F

G

G

D

D

A

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M

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S

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A

G

G

G

A

H

A

L

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A

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M

M

L

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S

V

L

active site: G121 (= G80), G122 (≠ Y81), S203 (= S156), A204 (= A157)
binding 2-(4-phenylphenoxy)-~{N}-(3-piperidin-1-ylpropyl)ethanamide: Y124 (≠ R83)

Sites not aligning to the query:

active site: 327, 440
binding 2-(4-phenylphenoxy)-~{N}-(3-piperidin-1-ylpropyl)ethanamide: 72, 86, 279, 288, 330, 331, 334, 440

5fumA Mus musculus acetylcholinesterase in complex with al200 (see paper)
34% identity, 37% coverage: 62:169/293 of query aligns to 104:216/535 of 5fumA

query
sites
5fumA

P

P

S

Y

T

P

R

R

P

P

A

A

G

-

A

S

P

P

V

T

P

P

V

V

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L

V

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F

W

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I

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G

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G

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G

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Y

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A

-

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D

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N

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E

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N

Y

Y

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x
G

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-

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F

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P

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A

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M

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-

K

-

A

A

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A

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W

W

V

V

A

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E

N

N

I

I

E

A

A

A

H

F

G

G

D

D

A

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M

R

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A

F

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G

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x
E

S
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S

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A

G

G

G

A

H

A

L

S

A

V

A

G

M

M

L

H

L

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L

active site: G121 (= G80), G122 (≠ Y81), G154 (vs. gap), S203 (= S156), A204 (= A157)
binding 2-(biphenyl-4-yloxy)-1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]ethanone: Y124 (≠ R83), E202 (≠ H155)

Sites not aligning to the query:

active site: 242, 290, 292, 327, 440
binding 2-(biphenyl-4-yloxy)-1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]ethanone: 72, 74, 86, 279, 280, 330, 331, 334

5foqA Acetylcholinesterase in complex with c7653 (see paper)
34% identity, 37% coverage: 62:169/293 of query aligns to 104:216/535 of 5foqA

query
sites
5foqA

P

P

S

Y

T

P

R

R

P

P

A

A

G

-

A

S

P

P

V

T

P

P

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V

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L

V

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G

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G

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Y

A

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-

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L

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D

K

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Y

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D

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F

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A

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-

N

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A

E

G

G

F

A

C

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M

N

N

Y

Y

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x
G

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-

F

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-

F

-

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C

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A

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N

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M

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-

K

-

A

A

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A

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W

W

V

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E

N

N

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A

A

A

H

F

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G

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D

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A

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E

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A

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G

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A

L

S

A

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A

G

M

M

L

H

L

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L

S

S

V

L

active site: G121 (= G80), G122 (≠ Y81), G154 (vs. gap), S203 (= S156), A204 (= A157)
binding 2-(2,4-dichlorophenoxy)-N-[4-(1-piperidinylmethyl)phenyl]acetamide: G120 (= G79), G121 (= G80), Y124 (≠ R83), E202 (≠ H155)

Sites not aligning to the query:

active site: 242, 290, 292, 327, 440
binding 2-(2,4-dichlorophenoxy)-N-[4-(1-piperidinylmethyl)phenyl]acetamide: 72, 74, 86, 279, 330, 331, 334, 441

4btlA Aromatic interactions in acetylcholinesterase-inhibitor complexes (see paper)
34% identity, 37% coverage: 62:169/293 of query aligns to 104:216/535 of 4btlA

query
sites
4btlA

P

P

S

Y

T

P

R

R

P

P

A

A

G

-

A

S

P

P

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T

P

P

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L

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G

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G

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Y

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G

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L

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D

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N

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E

G

G

F

A

C

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M

N

N

Y

Y

A

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-
x
G

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F

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L

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P

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A

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W

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V

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N

N

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A

A

A

H

F

G

G

D

D

A

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A

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x
E

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A

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M

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active site: G121 (= G80), G122 (≠ Y81), G154 (vs. gap), S203 (= S156), A204 (= A157)
binding 4-(2-chloro-6-nitrophenoxy)-N-[2-(diethylamino)ethyl]benzenesulfonamide: G120 (= G79), G121 (= G80), G122 (≠ Y81), Y124 (≠ R83), E202 (≠ H155)

Sites not aligning to the query:

active site: 242, 290, 292, 327, 440
binding 4-(2-chloro-6-nitrophenoxy)-N-[2-(diethylamino)ethyl]benzenesulfonamide: 86, 279, 279, 280, 282, 283, 284, 285, 286, 286, 287, 288, 290, 330, 331, 334, 440

4b82A Mus musculus acetylcholinesterase in complex with n-(2-diethylamino- ethyl)-2-fluoranyl-benzenesulfonamide (see paper)
34% identity, 37% coverage: 62:169/293 of query aligns to 104:216/535 of 4b82A

query
sites
4b82A

P

P

S

Y

T

P

R

R

P

P

A

A

G

-

A

S

P

P

V

T

P

P

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L

L

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G

Y
x
G

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x
Y

A

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G

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A

-

S

L

L

D

D

K

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D

D

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F

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A

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F

-

N

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C

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V

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N

N

Y

Y

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x
G

-

T

-

F

-

G

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F

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P

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K

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W

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N

N

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A

A

A

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F

G

G

D

D

A

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M

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A

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G

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x
E

S
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S

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A

G

G

G

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A

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A

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M

M

L

H

L

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L

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active site: G121 (= G80), G122 (≠ Y81), G154 (vs. gap), S203 (= S156), A204 (= A157)
binding N-[2-(diethylamino)ethyl]-2-fluoranyl-benzenesulfonamide: G120 (= G79), G121 (= G80), Y124 (≠ R83), E202 (≠ H155)

Sites not aligning to the query:

active site: 242, 290, 292, 327, 440
binding N-[2-(diethylamino)ethyl]-2-fluoranyl-benzenesulfonamide: 74, 86, 330, 331, 334, 440, 441

4b81A Mus musculus acetylcholinesterase in complex with 1-(4-chloro-phenyl)- n-(2-diethylamino-ethyl)-methanesulfonamide (see paper)
34% identity, 37% coverage: 62:169/293 of query aligns to 104:216/535 of 4b81A

query
sites
4b81A

P

P

S

Y

T

P

R

R

P

P

A

A

G

-

A

S

P

P

V

T

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L

L

V

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G

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G

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x
Y

A

S

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G

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-

S

L

L

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D

K

V

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Y

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D

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R

F

F

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A

P

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F

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N

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G

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M

N

N

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Y

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x
G

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F

-

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F

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A

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R

Q

Q

R

M

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E

-

K

-

A

A

V

L

A

Q

W

W

V

V

A

Q

R

E

N

N

I

I

E

A

A

A

H

F

G

G

D

D

A

P

R

M

R

S

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T

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A

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G

H
x
E

S
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S

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A

G

G

G

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A

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A

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A

G

M

M

L

H

L

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L

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S

V

L

active site: G121 (= G80), G122 (≠ Y81), G154 (vs. gap), S203 (= S156), A204 (= A157)
binding 1-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide: G120 (= G79), G121 (= G80), Y124 (≠ R83), E202 (≠ H155)

Sites not aligning to the query:

active site: 242, 290, 292, 327, 440
binding 1-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]methanesulfonamide: 86, 279, 330, 331, 334, 440

4b7zA Mus musculus acetylcholinesterase in complex with n-(2-diethylamino- ethyl)-1-(4-methylphenyl)-methanesulfonamide (see paper)
34% identity, 37% coverage: 62:169/293 of query aligns to 104:216/535 of 4b7zA

query
sites
4b7zA

P

P

S

Y

T

P

R

R

P

P

A

A

G

-

A

S

P

P

V

T

P

P

V

V

L

L

V

I

F

W

I

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G
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G

Y
x
G

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x
Y

A

S

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G

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A

-

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L

L

D

D

K

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Y

D

D

H

G

S

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F

F

I

L

A

A

P

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F

-

N

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A

E

G

G

F

A

C

V

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L

V

V

V

S

V

M

N

N

Y

Y

A

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x
G

-

T

-

F

-

G

-

F

-

L

-

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C

L

P

P

G

G

T

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P

R

E

E

A

A

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P

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T

N

I

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L

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D

R

Q

Q

R

M

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E

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K

-

A

A

V

L

A

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W

W

V

V

A

Q

R

E

N

N

I

I

E

A

A

A

H

F

G

G

D

D

A

P

R

M

R

S

I

V

T

T

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A

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G

H
x
E

S
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S

A
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A

G

G

G

A

H

A

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S

A

V

A

G

M

M

L

H

L

I

T

L

S

S

V

L

active site: G121 (= G80), G122 (≠ Y81), G154 (vs. gap), S203 (= S156), A204 (= A157)
binding N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulfonamide: G120 (= G79), G121 (= G80), Y124 (≠ R83), E202 (≠ H155)

Sites not aligning to the query:

active site: 242, 290, 292, 327, 440
binding N-[2-(diethylamino)ethyl]-1-(4-methylphenyl)methanesulfonamide: 74, 86, 279, 290, 330, 331, 334, 440

4a23A Mus musculus acetylcholinesterase in complex with racemic c5685 (see paper)
34% identity, 37% coverage: 62:169/293 of query aligns to 104:216/535 of 4a23A

query
sites
4a23A

P

P

S

Y

T

P

R

R

P

P

A

A

G

-

A

S

P

P

V

T

P

P

V

V

L

L

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F

W

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Y

G

G

G
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G

Y
x
G

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x
Y

A

S

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G

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A

-

S

L

L

D

D

K

V

S

Y

D

D

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R

F

F

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L

A

A

P

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F

-

N

Q

Q

V

A

E

G

G

F

A

C

V

V

L

V

V

V

S

V

M

N

N

Y

Y

A

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L

V

-
x
G

-

T

-

F

-

G

-

F

-

L

-

A

C

L

P

P

G

G

T

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P

R

E

E

A

A

P

P

V

G

T

N

I

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P

G

H

L

I

L

V

D

R

Q

Q

R

M

L

E

-

K

-

A

A

V

L

A

Q

W

W

V

V

A

Q

R

E

N

N

I

I

E

A

A

A

H

F

G

G

D

D

A

P

R

M

R

S

I

V

T

T

V

L

A

F

G

G

H

E

S
|
S

A
|
A

G

G

G

A

H

A

L

S

A

V

A

G

M

M

L

H

L

I

T

L

S

S

V

L

active site: G121 (= G80), G122 (≠ Y81), G154 (vs. gap), S203 (= S156), A204 (= A157)
binding 4-(dimethylamino)-n-{[(2r)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-nitrobenzamide: Y124 (≠ R83)
binding 4-(dimethylamino)-n-{[(2s)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-nitrobenzamide: Y124 (≠ R83)

Sites not aligning to the query:

active site: 242, 290, 292, 327, 440
binding 4-(dimethylamino)-n-{[(2r)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-nitrobenzamide: 72, 74, 279, 287, 288, 289, 290, 330, 331, 334
binding 4-(dimethylamino)-n-{[(2s)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-nitrobenzamide: 72, 74, 279, 287, 288, 289, 290, 330, 331, 334

3zluA Crystal structure of mouse acetylcholinesterase in complex with cyclosarin (see paper)
34% identity, 37% coverage: 62:169/293 of query aligns to 104:216/535 of 3zluA

query
sites
3zluA

P

P

S

Y

T

P

R

R

P

P

A

A

G

-

A

S

P

P

V

T

P

P

V

V

L

L

V

I

F

W

I

I

H

Y

G

G

G
|
G

Y
x
G

W

F

R
x
Y

A

S

-

G

-

A

-

S

L

L

D

D

K

V

S

Y

D

D

H

G

S

R

F

F

I

L

A

A

P

-

F

-

N

Q

Q

V

A

E

G

G

F

A

C

V

V

L

V

V

V

S

V

M

N

N

Y

Y

A

R

L

V

-
x
G

-

T

-

F

-

G

-

F

-

L

-

A

C

L

P

P

G

G

T

S

P

R

E

E

A

A

P

P

V

G

T

N

I

V

P

G

H

L

I

L

V

D

R

Q

Q

R

M

L

E

-

K

-

A

A

V

L

A

Q

W

W

V

V

A

Q

R

E

N

N

I

I

E

A

A

A

H

F

G

G

D

D

A

P

R

M

R

S

I

V

T

T

V

L

A

F

G

G

H

E

S
|
S

A
|
A

G

G

G

A

H

A

L

S

A

V

A

G

M

M

L

H

L

I

T

L

S

S

V

L

active site: G121 (= G80), G122 (≠ Y81), G154 (vs. gap), S203 (= S156), A204 (= A157)
binding (2-hydroxyethoxy)acetaldehyde: Y124 (≠ R83)

Sites not aligning to the query:

active site: 242, 290, 292, 327, 440
binding (2-hydroxyethoxy)acetaldehyde: 72, 279, 296, 297, 298, 302, 374, 375, 376, 377, 386

2wlsA Crystal structure of mus musculus acetylcholinesterase in complex with amts13 (see paper)
34% identity, 37% coverage: 62:169/293 of query aligns to 104:216/535 of 2wlsA

query
sites
2wlsA

P

P

S

Y

T

P

R

R

P

P

A

A

G

-

A

S

P

P

V

T

P

P

V

V

L

L

V

I

F

W

I

I

H

Y

G
|
G

Y
x
G

W

F

R
x
Y

A

S

-

G

-

A

-

S

L

L

D

D

K

V

S

Y

D

D

H

G

S

R

F

F

I

L

A

A

P

-

F

-

N

Q

Q

V

A

E

G

G

F

A

C

V

V

L

V

V

V

S

V

M

N

N

Y

Y

A

R

L

V

-
x
G

-

T

-

F

-

G

-

F

-

L

-

A

C

L

P

P

G

G

T

S

P

R

E

E

A

A

P

P

V

G

T

N

I

V

P

G

H

L

I

L

V

D

R

Q

Q

R

M

L

E

-

K

-

A

A

V

L

A

Q

W

W

V

V

A

Q

R

E

N

N

I

I

E

A

A

A

H

F

G

G

D

D

A

P

R

M

R

S

I

V

T

T

V

L

A

F

G

G

H
x
E

S
|
S

A
|
A

G

G

G

A

H

A

L

S

A

V

A

G

M

M

L

H

L

I

T

L

S

S

V

L

active site: G121 (= G80), G122 (≠ Y81), G154 (vs. gap), S203 (= S156), A204 (= A157)
binding N,N,N-trimethyl-13-[(methylsulfonyl)sulfanyl]tridecan-1-aminium: G120 (= G79), G121 (= G80), Y124 (≠ R83), E202 (≠ H155), S203 (= S156)

Sites not aligning to the query:

active site: 242, 290, 292, 327, 440
binding N,N,N-trimethyl-13-[(methylsulfonyl)sulfanyl]tridecan-1-aminium: 72, 86, 279, 330, 331, 334, 440

2whrA Crystal structure of acetylcholinesterase in complex with k027 (see paper)
34% identity, 37% coverage: 62:169/293 of query aligns to 104:216/535 of 2whrA

query
sites
2whrA

P

P

S

Y

T

P

R

R

P

P

A

A

G

-

A

S

P

P

V

T

P

P

V

V

L

L

V

I

F

W

I

I

H

Y

G

G

G
|
G

Y
x
G

W

F

R
x
Y

A

S

-

G

-

A

-

S

L

L

D

D

K

V

S

Y

D

D

H

G

S

R

F

F

I

L

A

A

P

-

F

-

N

Q

Q

V

A

E

G

G

F

A

C

V

V

L

V

V

V

S

V

M

N

N

Y

Y

A

R

L

V

-
x
G

-

T

-

F

-

G

-

F

-

L

-

A

C

L

P

P

G

G

T

S

P

R

E

E

A

A

P

P

V

G

T

N

I

V

P

G

H

L

I

L

V

D

R

Q

Q

R

M

L

E

-

K

-

A

A

V

L

A

Q

W

W

V

V

A

Q

R

E

N

N

I

I

E

A

A

A

H

F

G

G

D

D

A

P

R

M

R

S

I

V

T

T

V

L

A

F

G

G

H

E

S
|
S

A
|
A

G

G

G

A

H

A

L

S

A

V

A

G

M

M

L

H

L

I

T

L

S

S

V

L

active site: G121 (= G80), G122 (≠ Y81), G154 (vs. gap), S203 (= S156), A204 (= A157)
binding 4-carbamoyl-1-(3-{4-[(E)-(hydroxyimino)methyl]pyridinium-1-yl}propyl)pyridinium: Y124 (≠ R83)

Sites not aligning to the query:

active site: 242, 290, 292, 327, 440
binding 4-carbamoyl-1-(3-{4-[(E)-(hydroxyimino)methyl]pyridinium-1-yl}propyl)pyridinium: 86, 278, 279, 289, 290, 291, 330, 331, 334, 440

2jeyA Mus musculus acetylcholinesterase in complex with hlo-7 (see paper)
34% identity, 37% coverage: 62:169/293 of query aligns to 104:216/535 of 2jeyA

query
sites
2jeyA

P

P

S

Y

T

P

R

R

P

P

A

A

G

-

A

S

P

P

V

T

P

P

V

V

L

L

V

I

F

W

I

I

H

Y

G

G

G
|
G

Y
x
G

W

F

R
x
Y

A

S

-

G

-

A

-

S

L

L

D

D

K

V

S

Y

D

D

H

G

S

R

F

F

I

L

A

A

P

-

F

-

N

Q

Q

V

A

E

G

G

F

A

C

V

V

L

V

V

V

S

V

M

N

N

Y

Y

A

R

L

V

-
x
G

-

T

-

F

-

G

-

F

-

L

-

A

C

L

P

P

G

G

T

S

P

R

E

E

A

A

P

P

V

G

T

N

I

V

P

G

H

L

I

L

V

D

R

Q

Q

R

M

L

E

-

K

-

A

A

V

L

A

Q

W

W

V

V

A

Q

R

E

N

N

I

I

E

A

A

A

H

F

G

G

D

D

A

P

R

M

R

S

I

V

T

T

V

L

A

F

G

G

H

E

S
|
S

A
|
A

G

G

G

A

H

A

L

S

A

V

A

G

M

M

L

H

L

I

T

L

S

S

V

L

active site: G121 (= G80), G122 (≠ Y81), G154 (vs. gap), S203 (= S156), A204 (= A157)
binding 1-[({2,4-bis[(e)-(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]-4-carbamoylpyridinium: G121 (= G80), G122 (≠ Y81), Y124 (≠ R83), S203 (= S156)

Sites not aligning to the query:

active site: 242, 290, 292, 327, 440
binding 1-[({2,4-bis[(e)-(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]-4-carbamoylpyridinium: 72, 74, 278, 279, 287, 288, 289, 290, 291, 330, 331, 334, 440, 535

2gywA Crystal structure of mus musculus acetylcholinesterase in complex with obidoxime (see paper)
34% identity, 37% coverage: 62:169/293 of query aligns to 104:216/535 of 2gywA

query
sites
2gywA

P

P

S

Y

T

P

R

R

P

P

A

A

G

-

A

S

P

P

V

T

P

P

V

V

L

L

V

I

F

W

I

I

H

Y

G
|
G

Y
x
G

W

F

R
x
Y

A

S

-

G

-

A

-

S

L

L

D

D

K

V

S

Y

D

D

H

G

S

R

F

F

I

L

A

A

P

-

F

-

N

Q

Q

V

A

E

G

G

F

A

C

V

V

L

V

V

V

S

V

M

N

N

Y

Y

A

R

L

V

-
x
G

-

T

-

F

-

G

-

F

-

L

-

A

C

L

P

P

G

G

T

S

P

R

E

E

A

A

P

P

V

G

T

N

I

V

P

G

H

L

I

L

V

D

R

Q

Q

R

M

L

E

-

K

-

A

A

V

L

A

Q

W

W

V

V

A

Q

R

E

N

N

I

I

E

A

A

A

H

F

G

G

D

D

A

P

R

M

R

S

I

V

T

T

V

L

A

F

G

G

H

E

S
|
S

A
|
A

G

G

G

A

H

A

L

S

A

V

A

G

M

M

L

H

L

I

T

L

S

S

V

L

active site: G121 (= G80), G122 (≠ Y81), G154 (vs. gap), S203 (= S156), A204 (= A157)
binding carbonate ion: G120 (= G79), G121 (= G80), G122 (≠ Y81), S203 (= S156), A204 (= A157)
binding 1,1'-(oxydimethylene)bis(4-formylpyridinium)dioxime: Y124 (≠ R83)

Sites not aligning to the query:

active site: 242, 290, 292, 327, 440
binding carbonate ion: 236, 331, 440
binding 1,1'-(oxydimethylene)bis(4-formylpyridinium)dioxime: 72, 74, 275, 278, 279, 330, 331, 334, 440

2ha0A Crystal structure of mouse acetylcholinesterase complexed with 4- ketoamyltrimethylammonium (see paper)
34% identity, 37% coverage: 62:169/293 of query aligns to 102:214/535 of 2ha0A

query
sites
2ha0A

P

P

S

Y

T

P

R

R

P

P

A

A

G

-

A

S

P

P

V

T

P

P

V

V

L

L

V

I

F

W

I

I

H

Y

G
|
G

Y
x
G

W

F

R
x
Y

A

S

-

G

-

A

-

S

L

L

D

D

K

V

S

Y

D

D

H

G

S

R

F

F

I

L

A

A

P

-

F

-

N

Q

Q

V

A

E

G

G

F

A

C

V

V

L

V

V

V

S

V

M

N

N

Y

Y

A

R

L

V

-
x
G

-

T

-

F

-

G

-

F

-

L

-

A

C

L

P

P

G

G

T

S

P

R

E

E

A

A

P

P

V

G

T

N

I

V

P

G

H

L

I

L

V

D

R

Q

Q

R

M

L

E

-

K

-

A

A

V

L

A

Q

W

W

V

V

A

Q

R

E

N

N

I

I

E

A

A

A

H

F

G

G

D

D

A

P

R

M

R

S

I

V

T

T

V

L

A

F

G

G

H
x
E

S
|
S

A
|
A

G

G

G

A

H

A

L

S

A

V

A

G

M

M

L

H

L

I

T

L

S

S

V

L

active site: G119 (= G80), G120 (≠ Y81), G152 (vs. gap), S201 (= S156), A202 (= A157)
binding n,n,n-trimethyl-4-oxopentan-1-aminium: Y122 (≠ R83)
binding 4,4-dihydroxy-n,n,n-trimethylpentan-1-aminium: G118 (= G79), G119 (= G80), G120 (≠ Y81), E200 (≠ H155), S201 (= S156), A202 (= A157)

Sites not aligning to the query:

active site: 240, 289, 291, 326, 439
binding n,n,n-trimethyl-4-oxopentan-1-aminium: 70, 278, 330, 333
binding alpha-L-fucopyranose: 341, 342
binding 4,4-dihydroxy-n,n,n-trimethylpentan-1-aminium: 84, 234, 289, 329, 439

6td2A Mus musculus acetylcholinesterase in complex with n-(2-(diethylamino) ethyl)-1-(4-(trifluoromethyl)phenyl)methanesulfonamide (see paper)
34% identity, 37% coverage: 62:169/293 of query aligns to 104:216/536 of 6td2A

query
sites
6td2A

P

P

S

Y

T

P

R

R

P

P

A

A

G

-

A

S

P

P

V

T

P

P

V

V

L

L

V

I

F

W

I

I

H

Y

G
|
G

Y
x
G

W

F

R
x
Y

A

S

-

G

-

A

-

S

L

L

D

D

K

V

S

Y

D

D

H

G

S

R

F

F

I

L

A

A

P

-

F

-

N

Q

Q

V

A

E

G

G

F

A

C

V

V

L

V

V

V

S

V

M

N

N

Y

Y

A

R

L

V

-
x
G

-

T

-

F

-

G

-

F

-

L

-

A

C

L

P

P

G

G

T

S

P

R

E

E

A

A

P

P

V

G

T

N

I

V

P

G

H

L

I

L

V

D

R

Q

Q

R

M

L

E

-

K

-

A

A

V

L

A

Q

W

W

V

V

A

Q

R

E

N

N

I

I

E

A

A

A

H

F

G

G

D

D

A

P

R

M

R

S

I

V

T

T

V

L

A

F

G

G

H
x
E

S
|
S

A
|
A

G

G

G

A

H

A

L

S

A

V

A

G

M

M

L

H

L

I

T

L

S

S

V

L

active site: G121 (= G80), G122 (≠ Y81), G154 (vs. gap), S203 (= S156), A204 (= A157)
binding ~{N}-[2-(diethylamino)ethyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide: G120 (= G79), G121 (= G80), Y124 (≠ R83), E202 (≠ H155), S203 (= S156)

Sites not aligning to the query:

active site: 242, 291, 293, 328, 441
binding ~{N}-[2-(diethylamino)ethyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide: 72, 74, 86, 280, 291, 331, 332, 335, 441

5ov9A Crystal structure of acetylcholinesterase in complex with crystal violet (see paper)
34% identity, 37% coverage: 62:169/293 of query aligns to 104:216/534 of 5ov9A

query
sites
5ov9A

P

P

S

Y

T

P

R

R

P

P

A

A

G

-

A

S

P

P

V

T

P

P

V

V

L

L

V

I

F

W

I

I

H

Y

G

G

G
|
G

Y
x
G

W

F

R

Y

A

S

-

G

-

A

-

S

L

L

D

D

K

V

S

Y

D

D

H

G

S

R

F

F

I

L

A

A

P

-

F

-

N

Q

Q

V

A

E

G

G

F

A

C

V

V

L

V

V

V

S

V

M

N

N

Y

Y

A

R

L

V

-
x
G

-

T

-

F

-

G

-

F

-

L

-

A

C

L

P

P

G

G

T

S

P

R

E

E

A

A

P

P

V

G

T

N

I

V

P

G

H

L

I

L

V

D

R

Q

Q

R

M

L

E

-

K

-

A

A

V

L

A

Q

W

W

V

V

A

Q

R

E

N

N

I

I

E

A

A

A

H

F

G

G

D

D

A

P

R

M

R

S

I

V

T

T

V

L

A

F

G

G

H

E

S
|
S

A
|
A

G

G

G

A

H

A

L

S

A

V

A

G

M

M

L

H

L

I

T

L

S

S

V

L

active site: G121 (= G80), G122 (≠ Y81), G154 (vs. gap), S203 (= S156), A204 (= A157)

Sites not aligning to the query:

active site: 242, 290, 292, 327, 440
binding crystal violet: 72, 72, 74, 76, 77, 276, 279, 280, 333, 334, 334

Query Sequence

>Ac3H11_1663 FitnessBrowser__acidovorax_3H11:Ac3H11_1663
MSLPLNDPAWLERMYNNRALVPDHMDYLQRWARDSAQVRAQVPCVLDVAYGTGPGETLDV
FPSTRPAGAPVPVLVFIHGGYWRALDKSDHSFIAPPFNQAGFCVVVVNYALCPGTPEAPV
TIPHIVRQMEKAVAWVARNIEAHGGDARRITVAGHSAGGHLAAMLLTSVWPLIGAGLPDG
LVRNALSISGLHDLEPLMHTPFLQEALHLTDQHVLQDSPARLLAPEHGILYCVAGGDESE
EFHRQNGLVQQAWGVHSVPRCQVLPGLHHFSILDTLAQPGKDLHHMAQNLLRM

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