Fluorine in PDB 4b80: Mus Musculus Acetylcholinesterase in Complex with N-(2- Diethylamino-Ethyl)-1-(4-Fluoro-Phenyl)-Methanesulfonamide

All present enzymatic activity of Mus Musculus Acetylcholinesterase in Complex with N-(2- Diethylamino-Ethyl)-1-(4-Fluoro-Phenyl)-Methanesulfonamide:
3.1.1.7;

The structure of Mus Musculus Acetylcholinesterase in Complex with N-(2- Diethylamino-Ethyl)-1-(4-Fluoro-Phenyl)-Methanesulfonamide, PDB code: 4b80 was solved by C.D.Andersson, N.Forsgren, C.Akfur, A.Allgardsson, L.Berg, W.Qian, F.Ekstrom, A.Linusson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.952 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	78.867, 111.543, 227.589, 90.00, 90.00, 90.00
R / Rfree (%)	18.65 / 22.29

The binding sites of Fluorine atom in the Mus Musculus Acetylcholinesterase in Complex with N-(2- Diethylamino-Ethyl)-1-(4-Fluoro-Phenyl)-Methanesulfonamide (pdb code 4b80). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Mus Musculus Acetylcholinesterase in Complex with N-(2- Diethylamino-Ethyl)-1-(4-Fluoro-Phenyl)-Methanesulfonamide, PDB code: 4b80:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Mus Musculus Acetylcholinesterase in Complex with N-(2- Diethylamino-Ethyl)-1-(4-Fluoro-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-Fluoro-Phenyl)-Methanesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F1543 b:69.0 occ:1.00 F01 A:A361543 0.0 69.0 1.0 C9 A:A361543 1.4 61.9 1.0 C8 A:A361543 2.4 53.2 1.0 C10 A:A361543 2.4 57.7 1.0 C2 A:PEG1550 3.2 69.6 1.0 O2 A:PEG1550 3.4 65.6 1.0 C7 A:A361543 3.6 46.8 1.0 C2 A:A361543 3.7 49.1 1.0 C3 A:PEG1550 3.7 67.7 1.0 CZ2 A:TRP286 3.8 47.5 1.0 O A:HOH2039 3.8 65.3 1.0 CH2 A:TRP286 4.0 54.3 1.0 CD1 A:TYR341 4.0 45.0 1.0 C1 A:PEG1550 4.0 71.9 1.0 CE2 A:TYR72 4.1 41.6 1.0 C3 A:A361543 4.2 49.3 1.0 OD1 A:ASP74 4.2 61.5 1.0 OH A:TYR124 4.2 40.3 1.0 CE1 A:TYR341 4.3 47.8 1.0 CE2 A:TRP286 4.4 50.1 1.0 CG A:TYR341 4.6 41.2 1.0 CD2 A:TYR72 4.7 38.4 1.0 CZ3 A:TRP286 4.7 48.0 1.0 CZ A:TYR124 4.7 35.4 1.0 CZ A:TYR72 4.8 48.0 1.0 OH A:TYR72 4.8 52.0 1.0 C4 A:PEG1550 4.8 72.4 1.0 NE1 A:TRP286 4.9 47.7 1.0 CE2 A:TYR124 5.0 33.6 1.0 CB A:TYR341 5.0 47.6 1.0

Fluorine binding site 2 out of 2 in the Mus Musculus Acetylcholinesterase in Complex with N-(2- Diethylamino-Ethyl)-1-(4-Fluoro-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-Fluoro-Phenyl)-Methanesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ B:F1543 b:74.1 occ:1.00 F01 B:A361543 0.0 74.1 1.0 C9 B:A361543 1.4 74.5 1.0 C10 B:A361543 2.4 68.7 1.0 C8 B:A361543 2.4 71.6 1.0 CZ2 B:TRP286 3.6 38.7 1.0 C2 B:A361543 3.7 61.1 1.0 C7 B:A361543 3.7 61.9 1.0 CH2 B:TRP286 3.7 47.2 1.0 C2 B:EDO1549 3.8 66.0 1.0 C1 B:EDO1549 4.0 76.9 1.0 CE2 B:TYR72 4.1 48.1 1.0 CD1 B:TYR341 4.1 52.5 1.0 O2 B:EDO1549 4.1 67.5 1.0 OH B:TYR124 4.1 46.6 1.0 C3 B:A361543 4.2 60.2 1.0 O1 B:EDO1549 4.3 72.6 1.0 CE2 B:TRP286 4.3 39.9 1.0 OD1 B:ASP74 4.3 61.0 1.0 CE1 B:TYR341 4.3 55.4 1.0 CZ3 B:TRP286 4.5 50.3 1.0 CZ B:TYR124 4.6 43.2 1.0 OH B:TYR72 4.8 61.8 1.0 CD2 B:TYR72 4.8 44.3 1.0 CG B:TYR341 4.8 51.9 1.0 CZ B:TYR72 4.9 57.2 1.0 CE1 B:TYR124 4.9 40.4 1.0 NE1 B:TRP286 4.9 45.2 1.0 CD2 B:TRP286 5.0 50.5 1.0

C.D.Andersson, N.Forsgren, C.Akfur, A.Allgardsson, L.Berg, C.Engdahl, W.Qian, F.J.Ekstrom, A.Linusson. Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors. J.Med.Chem. V. 56 7615 2013.
ISSN: ISSN 0022-2623
PubMed: 23984975
DOI: 10.1021/JM400990P