Fluorine in PDB 6td2: Mus Musculus Acetylcholinesterase in Complex with N-(2-(Diethylamino) Ethyl)-1-(4-(Trifluoromethyl)Phenyl)Methanesulfonamide
Enzymatic activity of Mus Musculus Acetylcholinesterase in Complex with N-(2-(Diethylamino) Ethyl)-1-(4-(Trifluoromethyl)Phenyl)Methanesulfonamide
All present enzymatic activity of Mus Musculus Acetylcholinesterase in Complex with N-(2-(Diethylamino) Ethyl)-1-(4-(Trifluoromethyl)Phenyl)Methanesulfonamide:
3.1.1.7;
Protein crystallography data
The structure of Mus Musculus Acetylcholinesterase in Complex with N-(2-(Diethylamino) Ethyl)-1-(4-(Trifluoromethyl)Phenyl)Methanesulfonamide, PDB code: 6td2
was solved by
N.Forsgren,
F.Ekstrom,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
28.85 /
2.80
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
78.957,
111.957,
227.429,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
17.5 /
21.5
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Mus Musculus Acetylcholinesterase in Complex with N-(2-(Diethylamino) Ethyl)-1-(4-(Trifluoromethyl)Phenyl)Methanesulfonamide
(pdb code 6td2). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Mus Musculus Acetylcholinesterase in Complex with N-(2-(Diethylamino) Ethyl)-1-(4-(Trifluoromethyl)Phenyl)Methanesulfonamide, PDB code: 6td2:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 6td2
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Fluorine Binding Sites List in 6td2
Fluorine binding site 1 out
of 6 in the Mus Musculus Acetylcholinesterase in Complex with N-(2-(Diethylamino) Ethyl)-1-(4-(Trifluoromethyl)Phenyl)Methanesulfonamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Mus Musculus Acetylcholinesterase in Complex with N-(2-(Diethylamino) Ethyl)-1-(4-(Trifluoromethyl)Phenyl)Methanesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F603
b:75.3
occ:1.00
|
F01
|
A:N2K603
|
0.0
|
75.3
|
1.0
|
C02
|
A:N2K603
|
1.3
|
70.4
|
1.0
|
F03
|
A:N2K603
|
2.1
|
72.2
|
1.0
|
F04
|
A:N2K603
|
2.2
|
69.3
|
1.0
|
C05
|
A:N2K603
|
2.4
|
63.7
|
1.0
|
CD2
|
A:TYR341
|
3.0
|
45.0
|
1.0
|
OD1
|
A:ASP74
|
3.1
|
63.2
|
1.0
|
O
|
A:HOH713
|
3.1
|
53.7
|
1.0
|
C22
|
A:N2K603
|
3.2
|
69.1
|
1.0
|
CE2
|
A:TYR341
|
3.2
|
43.6
|
1.0
|
C06
|
A:N2K603
|
3.5
|
55.3
|
1.0
|
CG
|
A:TYR341
|
4.0
|
39.7
|
1.0
|
CZ
|
A:TYR341
|
4.2
|
44.5
|
1.0
|
CG
|
A:ASP74
|
4.2
|
62.6
|
1.0
|
C2
|
A:PG0609
|
4.3
|
70.3
|
1.0
|
CE1
|
A:TYR72
|
4.4
|
42.8
|
1.0
|
C21
|
A:N2K603
|
4.5
|
68.9
|
1.0
|
CB
|
A:TYR341
|
4.6
|
45.9
|
1.0
|
C07
|
A:N2K603
|
4.7
|
55.6
|
1.0
|
C1
|
A:PG0609
|
4.8
|
78.5
|
1.0
|
O1
|
A:PG0609
|
4.8
|
75.3
|
1.0
|
CD1
|
A:TYR341
|
4.8
|
35.1
|
1.0
|
OH
|
A:TYR72
|
4.9
|
48.9
|
1.0
|
CB
|
A:ASP74
|
4.9
|
51.3
|
1.0
|
CE1
|
A:TYR341
|
4.9
|
38.9
|
1.0
|
OH
|
A:TYR341
|
4.9
|
42.8
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 6td2
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Fluorine Binding Sites List in 6td2
Fluorine binding site 2 out
of 6 in the Mus Musculus Acetylcholinesterase in Complex with N-(2-(Diethylamino) Ethyl)-1-(4-(Trifluoromethyl)Phenyl)Methanesulfonamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Mus Musculus Acetylcholinesterase in Complex with N-(2-(Diethylamino) Ethyl)-1-(4-(Trifluoromethyl)Phenyl)Methanesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F603
b:72.2
occ:1.00
|
F03
|
A:N2K603
|
0.0
|
72.2
|
1.0
|
C02
|
A:N2K603
|
1.3
|
70.4
|
1.0
|
F01
|
A:N2K603
|
2.1
|
75.3
|
1.0
|
F04
|
A:N2K603
|
2.2
|
69.3
|
1.0
|
C05
|
A:N2K603
|
2.3
|
63.7
|
1.0
|
C22
|
A:N2K603
|
2.8
|
69.1
|
1.0
|
CE1
|
A:TYR72
|
3.2
|
42.8
|
1.0
|
OD1
|
A:ASP74
|
3.4
|
63.2
|
1.0
|
C06
|
A:N2K603
|
3.5
|
55.3
|
1.0
|
O
|
A:HOH713
|
3.5
|
53.7
|
1.0
|
CD1
|
A:TYR72
|
3.6
|
36.8
|
1.0
|
OH
|
A:TYR124
|
3.8
|
25.3
|
1.0
|
CE1
|
A:TYR124
|
4.1
|
29.9
|
1.0
|
CB
|
A:ASP74
|
4.1
|
51.3
|
1.0
|
CG
|
A:ASP74
|
4.1
|
62.6
|
1.0
|
C21
|
A:N2K603
|
4.2
|
68.9
|
1.0
|
CZ
|
A:TYR124
|
4.2
|
28.6
|
1.0
|
CA
|
A:ASP74
|
4.3
|
47.7
|
1.0
|
CZ
|
A:TYR72
|
4.4
|
51.1
|
1.0
|
CZ2
|
A:TRP286
|
4.5
|
48.8
|
1.0
|
C07
|
A:N2K603
|
4.6
|
55.6
|
1.0
|
OH
|
A:TYR72
|
4.7
|
48.9
|
1.0
|
CE2
|
A:TYR341
|
4.8
|
43.6
|
1.0
|
N
|
A:ASP74
|
4.9
|
42.8
|
1.0
|
C08
|
A:N2K603
|
4.9
|
61.7
|
1.0
|
CD2
|
A:TYR341
|
4.9
|
45.0
|
1.0
|
CE2
|
A:TRP286
|
4.9
|
47.4
|
1.0
|
CG
|
A:TYR72
|
5.0
|
36.8
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 6td2
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Fluorine Binding Sites List in 6td2
Fluorine binding site 3 out
of 6 in the Mus Musculus Acetylcholinesterase in Complex with N-(2-(Diethylamino) Ethyl)-1-(4-(Trifluoromethyl)Phenyl)Methanesulfonamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Mus Musculus Acetylcholinesterase in Complex with N-(2-(Diethylamino) Ethyl)-1-(4-(Trifluoromethyl)Phenyl)Methanesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F603
b:69.3
occ:1.00
|
F04
|
A:N2K603
|
0.0
|
69.3
|
1.0
|
C02
|
A:N2K603
|
1.3
|
70.4
|
1.0
|
F03
|
A:N2K603
|
2.2
|
72.2
|
1.0
|
F01
|
A:N2K603
|
2.2
|
75.3
|
1.0
|
C05
|
A:N2K603
|
2.3
|
63.7
|
1.0
|
C06
|
A:N2K603
|
2.7
|
55.3
|
1.0
|
CZ2
|
A:TRP286
|
3.4
|
48.8
|
1.0
|
C22
|
A:N2K603
|
3.6
|
69.1
|
1.0
|
C2
|
A:PG0609
|
3.7
|
70.3
|
1.0
|
CH2
|
A:TRP286
|
3.7
|
54.5
|
1.0
|
CE2
|
A:TRP286
|
3.9
|
47.4
|
1.0
|
C07
|
A:N2K603
|
4.1
|
55.6
|
1.0
|
CE1
|
A:TYR72
|
4.3
|
42.8
|
1.0
|
C1
|
A:PG0609
|
4.3
|
78.5
|
1.0
|
CZ3
|
A:TRP286
|
4.4
|
52.1
|
1.0
|
NE1
|
A:TRP286
|
4.4
|
40.8
|
1.0
|
OTT
|
A:PG0609
|
4.5
|
83.6
|
1.0
|
CD2
|
A:TRP286
|
4.5
|
49.9
|
1.0
|
OH
|
A:TYR124
|
4.6
|
25.3
|
1.0
|
O
|
A:HOH713
|
4.6
|
53.7
|
1.0
|
O1
|
A:PG0609
|
4.6
|
75.3
|
1.0
|
CD1
|
A:TYR72
|
4.7
|
36.8
|
1.0
|
C21
|
A:N2K603
|
4.8
|
68.9
|
1.0
|
CZ
|
A:TYR124
|
4.8
|
28.6
|
1.0
|
CE3
|
A:TRP286
|
4.8
|
45.1
|
1.0
|
CD2
|
A:TYR341
|
4.8
|
45.0
|
1.0
|
CE1
|
A:TYR124
|
4.9
|
29.9
|
1.0
|
C08
|
A:N2K603
|
4.9
|
61.7
|
1.0
|
OD1
|
A:ASP74
|
5.0
|
63.2
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 6td2
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Fluorine Binding Sites List in 6td2
Fluorine binding site 4 out
of 6 in the Mus Musculus Acetylcholinesterase in Complex with N-(2-(Diethylamino) Ethyl)-1-(4-(Trifluoromethyl)Phenyl)Methanesulfonamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Mus Musculus Acetylcholinesterase in Complex with N-(2-(Diethylamino) Ethyl)-1-(4-(Trifluoromethyl)Phenyl)Methanesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F601
b:78.7
occ:1.00
|
F01
|
B:N2K601
|
0.0
|
78.7
|
1.0
|
C02
|
B:N2K601
|
1.3
|
73.0
|
1.0
|
F04
|
B:N2K601
|
2.2
|
73.8
|
1.0
|
F03
|
B:N2K601
|
2.2
|
73.7
|
1.0
|
C05
|
B:N2K601
|
2.4
|
67.1
|
1.0
|
CD2
|
B:TYR341
|
3.2
|
61.6
|
1.0
|
C22
|
B:N2K601
|
3.2
|
68.2
|
1.0
|
C06
|
B:N2K601
|
3.4
|
56.6
|
1.0
|
CE2
|
B:TYR341
|
3.5
|
67.9
|
1.0
|
OD2
|
B:ASP74
|
3.5
|
66.5
|
1.0
|
CG
|
B:TYR341
|
4.0
|
60.9
|
1.0
|
O2
|
B:EDO604
|
4.2
|
66.7
|
1.0
|
C1
|
B:EDO604
|
4.3
|
71.7
|
1.0
|
C2
|
B:EDO604
|
4.3
|
72.1
|
1.0
|
CB
|
B:TYR341
|
4.4
|
59.6
|
1.0
|
C21
|
B:N2K601
|
4.5
|
61.4
|
1.0
|
CZ
|
B:TYR341
|
4.5
|
67.8
|
1.0
|
OH
|
B:TYR72
|
4.6
|
74.1
|
1.0
|
O1
|
B:EDO604
|
4.6
|
68.5
|
1.0
|
CE1
|
B:TYR72
|
4.6
|
65.7
|
1.0
|
C07
|
B:N2K601
|
4.6
|
52.2
|
1.0
|
CG
|
B:ASP74
|
4.7
|
66.6
|
1.0
|
CD1
|
B:TYR341
|
4.9
|
62.3
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 6td2
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Fluorine Binding Sites List in 6td2
Fluorine binding site 5 out
of 6 in the Mus Musculus Acetylcholinesterase in Complex with N-(2-(Diethylamino) Ethyl)-1-(4-(Trifluoromethyl)Phenyl)Methanesulfonamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Mus Musculus Acetylcholinesterase in Complex with N-(2-(Diethylamino) Ethyl)-1-(4-(Trifluoromethyl)Phenyl)Methanesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F601
b:73.7
occ:1.00
|
F03
|
B:N2K601
|
0.0
|
73.7
|
1.0
|
C02
|
B:N2K601
|
1.3
|
73.0
|
1.0
|
F04
|
B:N2K601
|
2.2
|
73.8
|
1.0
|
F01
|
B:N2K601
|
2.2
|
78.7
|
1.0
|
C05
|
B:N2K601
|
2.3
|
67.1
|
1.0
|
C22
|
B:N2K601
|
2.7
|
68.2
|
1.0
|
OD2
|
B:ASP74
|
2.9
|
66.5
|
1.0
|
CE1
|
B:TYR72
|
3.1
|
65.7
|
1.0
|
C06
|
B:N2K601
|
3.5
|
56.6
|
1.0
|
OH
|
B:TYR124
|
3.6
|
43.5
|
1.0
|
CD1
|
B:TYR72
|
3.9
|
59.5
|
1.0
|
CG
|
B:ASP74
|
3.9
|
66.6
|
1.0
|
CZ
|
B:TYR72
|
4.1
|
68.2
|
1.0
|
C21
|
B:N2K601
|
4.1
|
61.4
|
1.0
|
OH
|
B:TYR72
|
4.1
|
74.1
|
1.0
|
CZ
|
B:TYR124
|
4.2
|
40.4
|
1.0
|
CE1
|
B:TYR124
|
4.3
|
36.0
|
1.0
|
CB
|
B:ASP74
|
4.3
|
65.8
|
1.0
|
CZ2
|
B:TRP286
|
4.4
|
52.6
|
1.0
|
CE2
|
B:TYR341
|
4.5
|
67.9
|
1.0
|
CA
|
B:ASP74
|
4.6
|
57.4
|
1.0
|
C07
|
B:N2K601
|
4.7
|
52.2
|
1.0
|
CD2
|
B:TYR341
|
4.7
|
61.6
|
1.0
|
C08
|
B:N2K601
|
4.9
|
54.8
|
1.0
|
OD1
|
B:ASP74
|
5.0
|
67.6
|
1.0
|
CE2
|
B:TRP286
|
5.0
|
50.4
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 6td2
Go back to
Fluorine Binding Sites List in 6td2
Fluorine binding site 6 out
of 6 in the Mus Musculus Acetylcholinesterase in Complex with N-(2-(Diethylamino) Ethyl)-1-(4-(Trifluoromethyl)Phenyl)Methanesulfonamide
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Mus Musculus Acetylcholinesterase in Complex with N-(2-(Diethylamino) Ethyl)-1-(4-(Trifluoromethyl)Phenyl)Methanesulfonamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F601
b:73.8
occ:1.00
|
F04
|
B:N2K601
|
0.0
|
73.8
|
1.0
|
C02
|
B:N2K601
|
1.3
|
73.0
|
1.0
|
F01
|
B:N2K601
|
2.2
|
78.7
|
1.0
|
F03
|
B:N2K601
|
2.2
|
73.7
|
1.0
|
C05
|
B:N2K601
|
2.4
|
67.1
|
1.0
|
C06
|
B:N2K601
|
2.8
|
56.6
|
1.0
|
CZ2
|
B:TRP286
|
3.1
|
52.6
|
1.0
|
CH2
|
B:TRP286
|
3.4
|
61.2
|
1.0
|
C22
|
B:N2K601
|
3.6
|
68.2
|
1.0
|
CE2
|
B:TRP286
|
3.6
|
50.4
|
1.0
|
CZ3
|
B:TRP286
|
4.1
|
66.8
|
1.0
|
CE1
|
B:TYR72
|
4.1
|
65.7
|
1.0
|
C07
|
B:N2K601
|
4.2
|
52.2
|
1.0
|
C1
|
B:EDO604
|
4.2
|
71.7
|
1.0
|
NE1
|
B:TRP286
|
4.2
|
47.0
|
1.0
|
OH
|
B:TYR124
|
4.3
|
43.5
|
1.0
|
CD2
|
B:TRP286
|
4.3
|
61.5
|
1.0
|
CZ
|
B:TYR124
|
4.5
|
40.4
|
1.0
|
CE3
|
B:TRP286
|
4.5
|
68.4
|
1.0
|
O2
|
B:EDO604
|
4.6
|
66.7
|
1.0
|
CE1
|
B:TYR124
|
4.7
|
36.0
|
1.0
|
CD1
|
B:TYR72
|
4.7
|
59.5
|
1.0
|
O1
|
B:EDO604
|
4.7
|
68.5
|
1.0
|
C21
|
B:N2K601
|
4.8
|
61.4
|
1.0
|
CZ
|
B:TYR72
|
4.8
|
68.2
|
1.0
|
C2
|
B:EDO604
|
4.8
|
72.1
|
1.0
|
OD2
|
B:ASP74
|
4.8
|
66.5
|
1.0
|
OH
|
B:TYR72
|
4.9
|
74.1
|
1.0
|
C08
|
B:N2K601
|
5.0
|
54.8
|
1.0
|
|
Reference:
C.D.Andersson,
B.K.Mishra,
N.Forsgren,
F.Ekstrom,
A.Linusson.
Physical Mechanisms Governing Substituent Effects on Arene-Arene Interactions in A Protein Milieu. J.Phys.Chem.B V. 124 6529 2020.
ISSN: ISSN 1089-5647
PubMed: 32610016
DOI: 10.1021/ACS.JPCB.0C03778
Page generated: Fri Aug 2 02:01:38 2024
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