Chlorine in PDB 8wzq: Crystal Structure of Sars-Cov-2 Main Protease V186F Mutant in Complex with CCF0058981

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease V186F Mutant in Complex with CCF0058981:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 Main Protease V186F Mutant in Complex with CCF0058981, PDB code: 8wzq was solved by X.F.Zou, H.H.Jiang, X.L.Zhou, J.Zhang, J.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.91 / 1.66
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.518, 98.055, 58.831, 90, 108.12, 90
R / Rfree (%)	18.6 / 21.7

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 Main Protease V186F Mutant in Complex with CCF0058981 (pdb code 8wzq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Sars-Cov-2 Main Protease V186F Mutant in Complex with CCF0058981, PDB code: 8wzq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Sars-Cov-2 Main Protease V186F Mutant in Complex with CCF0058981


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Sars-Cov-2 Main Protease V186F Mutant in Complex with CCF0058981 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:51.0 occ:1.00 CL32 A:XIU401 0.0 51.0 1.0 C30 A:XIU401 1.8 43.9 1.0 C31 A:XIU401 2.7 44.1 1.0 C29 A:XIU401 2.8 40.9 1.0 SD A:MET165 3.4 49.1 1.0 CA A:ASP187 3.5 27.6 1.0 CB A:MET165 3.5 34.2 1.0 CB A:ASP187 3.6 26.3 1.0 CG A:MET165 3.8 34.6 1.0 O A:HIS164 3.9 26.0 1.0 C A:ASP187 3.9 31.6 1.0 CE A:MET49 3.9 32.7 1.0 C26 A:XIU401 4.0 41.9 1.0 ND1 A:HIS41 4.0 28.6 1.0 C28 A:XIU401 4.1 43.2 1.0 N A:ARG188 4.3 30.5 1.0 O A:PHE186 4.3 25.1 1.0 C A:HIS164 4.4 26.3 1.0 CE1 A:HIS41 4.4 25.4 1.0 O A:ASP187 4.4 29.6 1.0 CB A:HIS164 4.5 21.4 1.0 CA A:MET165 4.5 30.3 1.0 N A:ASP187 4.6 26.4 1.0 C27 A:XIU401 4.6 45.5 1.0 C19 A:XIU401 4.6 40.0 1.0 C A:PHE186 4.8 25.4 1.0 N A:MET165 4.8 25.3 1.0 CE A:MET165 4.8 38.1 1.0 CZ A:PHE181 4.9 22.1 1.0 CG A:HIS41 5.0 27.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 Main Protease V186F Mutant in Complex with CCF0058981


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Sars-Cov-2 Main Protease V186F Mutant in Complex with CCF0058981 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:42.1 occ:1.00 CL32 B:XIU401 0.0 42.1 1.0 C30 B:XIU401 1.8 32.3 1.0 C31 B:XIU401 2.8 33.7 1.0 C29 B:XIU401 2.8 32.5 1.0 CB B:ASP187 3.5 23.7 1.0 CA B:ASP187 3.5 21.5 1.0 SD B:MET165 3.6 47.6 1.0 CE B:MET49 3.7 29.7 1.0 CB B:MET165 3.7 24.5 1.0 CD2 B:HIS41 3.7 22.7 1.0 O B:HIS164 3.8 21.7 1.0 C28 B:XIU401 4.1 27.7 1.0 C26 B:XIU401 4.1 29.1 1.0 C B:ASP187 4.1 25.6 1.0 CB B:HIS164 4.3 18.2 1.0 CG B:MET165 4.3 26.6 1.0 C B:HIS164 4.3 21.9 1.0 NE2 B:HIS41 4.4 21.9 1.0 N B:ARG188 4.5 25.3 1.0 O B:PHE186 4.5 25.3 1.0 CZ B:PHE181 4.5 24.0 1.0 C27 B:XIU401 4.6 31.7 1.0 N B:ASP187 4.6 20.1 1.0 O B:ASP187 4.6 24.2 1.0 N B:MET165 4.8 21.4 1.0 CA B:MET165 4.8 21.4 1.0 C19 B:XIU401 4.8 27.7 1.0 CG B:HIS41 4.8 21.6 1.0 C B:PHE186 4.9 23.3 1.0 O B:HOH596 4.9 19.6 1.0 CA B:HIS164 5.0 19.3 1.0 CG B:ASP187 5.0 23.6 1.0

H.Jiang, X.Zou, X.Zhou, J.Zhang, J.Li. Crystal Structure of Sars-Cov-2 Main Protease (M Pro ) Mutants in Complex with the Non-Covalent Inhibitor CCF0058981. Biochem.Biophys.Res.Commun. V. 692 49352 2024.
ISSN: ESSN 1090-2104
PubMed: 38056159
DOI: 10.1016/J.BBRC.2023.149352