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

Go back to 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 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 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 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

Go back to 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: Sun Dec 13 13:14:41 2020

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