Chlorine in PDB 4b81: Mus Musculus Acetylcholinesterase in Complex with 1-(4-Chloro-Phenyl)-N-(2-Diethylamino-Ethyl)-Methanesulfonamide

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

The structure of Mus Musculus Acetylcholinesterase in Complex with 1-(4-Chloro-Phenyl)-N-(2-Diethylamino-Ethyl)-Methanesulfonamide, PDB code: 4b81 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)	29.003 / 2.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	77.959, 109.876, 227.926, 90.00, 90.00, 90.00
R / Rfree (%)	19.65 / 23.91

The binding sites of Chlorine atom in the Mus Musculus Acetylcholinesterase in Complex with 1-(4-Chloro-Phenyl)-N-(2-Diethylamino-Ethyl)-Methanesulfonamide (pdb code 4b81). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Mus Musculus Acetylcholinesterase in Complex with 1-(4-Chloro-Phenyl)-N-(2-Diethylamino-Ethyl)-Methanesulfonamide, PDB code: 4b81:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Mus Musculus Acetylcholinesterase in Complex with 1-(4-Chloro-Phenyl)-N-(2-Diethylamino-Ethyl)-Methanesulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mus Musculus Acetylcholinesterase in Complex with 1-(4-Chloro-Phenyl)-N-(2-Diethylamino-Ethyl)-Methanesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:0.1 occ:0.84 CL8 A:ZN4600 0.0 0.1 0.8 C07 A:ZN4600 1.7 64.9 0.8 C09 A:ZN4600 2.7 62.8 0.8 C06 A:ZN4600 2.7 63.4 0.8 O A:HOH2022 3.1 44.2 1.0 CZ2 A:TRP286 3.8 62.5 1.0 CE2 A:TYR72 3.9 51.6 1.0 C10 A:ZN4600 4.0 60.9 0.8 C05 A:ZN4600 4.0 60.1 0.8 O A:HOH2020 4.0 51.0 1.0 CE2 A:TRP286 4.1 60.9 1.0 CH2 A:TRP286 4.2 65.0 1.0 CD1 A:TYR341 4.2 65.4 1.0 NE1 A:TRP286 4.4 57.4 1.0 CZ A:TYR72 4.5 56.8 1.0 C04 A:ZN4600 4.5 60.4 0.8 OH A:TYR72 4.6 58.0 1.0 CE1 A:TYR341 4.6 68.5 1.0 CD2 A:TYR72 4.6 50.4 1.0 CD2 A:TRP286 4.8 64.2 1.0 OH A:TYR124 4.9 45.3 1.0 OD1 A:ASP74 4.9 80.8 1.0 CZ3 A:TRP286 4.9 64.5 1.0

Chlorine binding site 2 out of 2 in the Mus Musculus Acetylcholinesterase in Complex with 1-(4-Chloro-Phenyl)-N-(2-Diethylamino-Ethyl)-Methanesulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mus Musculus Acetylcholinesterase in Complex with 1-(4-Chloro-Phenyl)-N-(2-Diethylamino-Ethyl)-Methanesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl600 b:1.0 occ:0.91 CL8 B:ZN4600 0.0 1.0 0.9 C07 B:ZN4600 1.7 98.4 0.9 C06 B:ZN4600 2.7 97.8 0.9 C09 B:ZN4600 2.7 96.1 0.9 CD1 B:TYR341 3.9 74.7 1.0 C05 B:ZN4600 4.0 95.1 0.9 C10 B:ZN4600 4.0 93.9 0.9 CZ2 B:TRP286 4.1 75.7 1.0 CH2 B:TRP286 4.2 75.8 1.0 CE1 B:TYR341 4.3 74.4 1.0 O B:HOH2018 4.4 48.6 1.0 OD1 B:ASP74 4.5 79.5 1.0 C04 B:ZN4600 4.5 93.5 0.9 CG B:TYR341 4.6 73.8 1.0 CE2 B:TYR72 4.6 75.2 1.0 CE2 B:TRP286 4.6 73.8 1.0 OH B:TYR124 4.6 51.7 1.0 CB B:TYR341 4.9 75.5 1.0 CZ3 B:TRP286 4.9 75.1 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