Atomistry » Fluorine » PDB 6tc8-6tug » 6td2
Atomistry »
  Fluorine »
    PDB 6tc8-6tug »
      6td2 »

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

Go back to 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

Go back to 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

Go back to 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

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: Tue Jul 15 15:54:16 2025

Last articles

Mg in 5BTL
Mg in 5BTM
Mg in 5BTI
Mg in 5BTG
Mg in 5BTF
Mg in 5BTD
Mg in 5BTC
Mg in 5BTA
Mg in 5BON
Mg in 5BSU
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy