Chlorine in PDB 4b85: Mus Musculus Acetylcholinesterase in Complex with 4-Chloranyl- N-(2-Diethylamino-Ethyl)-Benzenesulfonamide

All present enzymatic activity of Mus Musculus Acetylcholinesterase in Complex with 4-Chloranyl- N-(2-Diethylamino-Ethyl)-Benzenesulfonamide:
3.1.1.7;

The structure of Mus Musculus Acetylcholinesterase in Complex with 4-Chloranyl- N-(2-Diethylamino-Ethyl)-Benzenesulfonamide, PDB code: 4b85 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)	29.189 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	79.527, 112.892, 226.496, 90.00, 90.00, 90.00
R / Rfree (%)	17.67 / 20.59

The binding sites of Chlorine atom in the Mus Musculus Acetylcholinesterase in Complex with 4-Chloranyl- N-(2-Diethylamino-Ethyl)-Benzenesulfonamide (pdb code 4b85). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Mus Musculus Acetylcholinesterase in Complex with 4-Chloranyl- N-(2-Diethylamino-Ethyl)-Benzenesulfonamide, PDB code: 4b85:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Mus Musculus Acetylcholinesterase in Complex with 4-Chloranyl- N-(2-Diethylamino-Ethyl)-Benzenesulfonamide


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 4-Chloranyl- N-(2-Diethylamino-Ethyl)-Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:0.1 occ:0.45 CL8 A:B3W600 0.0 0.1 0.5 C8 A:B3W600 1.7 44.8 0.5 C9 A:B3W600 2.5 40.5 0.5 C7 A:B3W600 2.7 45.3 0.5 C9 A:B3W600 2.7 49.0 0.5 CB A:TYR341 3.3 64.6 1.0 CG A:TYR341 3.4 67.1 1.0 C8 A:B3W600 3.4 31.6 0.5 CL8 A:B3W600 3.5 64.8 0.5 C10 A:B3W600 3.5 43.5 0.5 CD2 A:TYR341 3.6 70.5 1.0 C6 A:B3W600 4.0 46.2 0.5 C10 A:B3W600 4.0 48.2 0.5 CD1 A:TYR341 4.1 70.8 1.0 CD2 A:PHE338 4.3 32.0 0.5 CE2 A:TYR341 4.4 73.0 1.0 C5 A:B3W600 4.5 47.0 0.5 CE2 A:PHE338 4.5 41.7 0.5 C7 A:B3W600 4.8 30.9 0.5 CE1 A:TYR341 4.8 77.7 1.0 C5 A:B3W600 4.8 42.5 0.5 CA A:TYR341 4.8 72.1 1.0 CZ A:TYR341 4.9 79.3 1.0

Chlorine binding site 2 out of 3 in the Mus Musculus Acetylcholinesterase in Complex with 4-Chloranyl- N-(2-Diethylamino-Ethyl)-Benzenesulfonamide


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 4-Chloranyl- N-(2-Diethylamino-Ethyl)-Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:64.8 occ:0.45 CL8 A:B3W600 0.0 64.8 0.5 CD2 A:PHE338 1.6 32.0 0.5 C8 A:B3W600 1.7 31.6 0.5 CE2 A:PHE338 2.1 41.7 0.5 C9 A:B3W600 2.6 40.5 0.5 C7 A:B3W600 2.7 30.9 0.5 CG A:PHE338 2.8 38.8 0.5 N A:PHE295 2.8 25.3 1.0 CA A:PHE295 3.2 28.5 1.0 CB A:PHE338 3.3 37.1 0.5 C8 A:B3W600 3.4 44.8 0.5 CG A:PHE338 3.4 38.5 0.5 CL8 A:B3W600 3.5 0.1 0.5 CZ A:PHE338 3.5 37.0 0.5 CB A:PHE338 3.5 34.6 0.5 CB A:PHE295 3.6 27.0 1.0 CD1 A:PHE338 3.6 35.8 0.5 C9 A:B3W600 3.8 49.0 0.5 C A:ILE294 3.9 29.9 1.0 C10 A:B3W600 3.9 43.5 0.5 CD1 A:PHE338 3.9 36.3 0.5 C7 A:B3W600 3.9 45.3 0.5 CB A:ILE294 3.9 37.4 1.0 CG A:PHE295 4.0 28.5 1.0 C6 A:B3W600 4.0 36.8 0.5 CD2 A:PHE295 4.1 27.2 1.0 CD2 A:PHE338 4.2 29.1 0.5 CE1 A:PHE338 4.2 35.9 0.5 CA A:ILE294 4.3 29.8 1.0 CA A:PHE338 4.4 39.6 0.5 CA A:PHE338 4.4 40.4 0.5 CE1 A:PHE338 4.5 33.0 0.5 C5 A:B3W600 4.5 42.5 0.5 C10 A:B3W600 4.5 48.2 0.5 C6 A:B3W600 4.6 46.2 0.5 C A:PHE295 4.7 26.5 1.0 CD1 A:PHE295 4.7 21.8 1.0 CG1 A:ILE294 4.8 32.0 1.0 CG2 A:ILE294 4.8 32.9 1.0 O A:PHE338 4.8 41.4 1.0 O A:ILE294 4.9 24.4 1.0 CE1 A:PHE297 4.9 27.9 1.0 CE2 A:PHE338 4.9 33.0 0.5 C5 A:B3W600 4.9 47.0 0.5

Chlorine binding site 3 out of 3 in the Mus Musculus Acetylcholinesterase in Complex with 4-Chloranyl- N-(2-Diethylamino-Ethyl)-Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mus Musculus Acetylcholinesterase in Complex with 4-Chloranyl- N-(2-Diethylamino-Ethyl)-Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl600 b:0.9 occ:0.96 CL8 B:B3W600 0.0 0.9 1.0 C8 B:B3W600 1.7 90.4 1.0 C9 B:B3W600 2.7 90.2 1.0 C7 B:B3W600 2.7 85.5 1.0 N B:PHE295 3.7 38.8 1.0 CB B:TYR341 3.9 73.4 1.0 C10 B:B3W600 4.0 85.2 1.0 CD1 B:PHE338 4.0 60.2 1.0 C6 B:B3W600 4.0 81.6 1.0 CG B:TYR341 4.1 72.2 1.0 CD2 B:TYR341 4.2 71.5 1.0 CB B:ILE294 4.3 46.0 1.0 CA B:PHE295 4.5 35.2 1.0 CA B:ILE294 4.5 38.2 1.0 C5 B:B3W600 4.6 82.3 1.0 C B:ILE294 4.6 39.6 1.0 CB B:PHE338 4.8 53.9 1.0 CG2 B:ILE294 4.8 44.2 1.0 CE1 B:PHE338 4.8 62.5 1.0 CG B:PHE338 4.9 56.1 1.0 CD1 B:TYR341 4.9 73.0 1.0 CE1 B:PHE297 4.9 33.9 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