Chlorine in PDB 8sxr: Crystal Structure of Sars-Cov-2 Mpro with C5A

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Mpro with C5A:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 Mpro with C5A, PDB code: 8sxr was solved by L.J.Worrall, C.Kenward, J.Lee, N.C.J.Strynadka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.06 / 2.11
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.607, 99.11, 102.655, 90, 90, 90
R / Rfree (%)	19.9 / 25.2

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 Mpro with C5A (pdb code 8sxr). 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 Mpro with C5A, PDB code: 8sxr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Sars-Cov-2 Mpro with C5A


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 Mpro with C5A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:71.3 occ:1.00 CL1 A:WZK401 0.0 71.3 1.0 C12 A:WZK401 1.8 54.1 1.0 C13 A:WZK401 2.8 53.4 1.0 C11 A:WZK401 2.8 55.3 1.0 CB A:ASP187 3.4 32.5 1.0 CA A:ASP187 3.4 30.5 1.0 O A:HIS164 3.6 25.1 1.0 CB A:MET165 3.6 35.4 1.0 ND1 A:HIS41 3.6 34.6 1.0 CB A:HIS164 3.7 27.6 1.0 C A:HIS164 4.0 27.9 1.0 C10 A:WZK401 4.0 48.7 1.0 CZ A:PHE181 4.1 30.2 1.0 CE A:MET165 4.1 45.1 1.0 CE1 A:HIS41 4.2 34.0 1.0 S1 A:WZK401 4.2 47.1 1.0 C A:ASP187 4.3 32.3 1.0 CA A:MET165 4.4 32.6 1.0 CA A:HIS164 4.5 28.5 1.0 N A:ASP187 4.5 32.2 1.0 CG A:MET165 4.5 41.5 1.0 SD A:MET165 4.5 50.4 1.0 N A:MET165 4.5 31.2 1.0 ND1 A:HIS164 4.5 25.5 1.0 O A:VAL186 4.5 26.7 1.0 CG A:HIS164 4.5 28.1 1.0 O A:HOH540 4.6 25.8 1.0 N A:ARG188 4.7 30.7 1.0 CE A:MET49 4.7 64.5 1.0 CG A:HIS41 4.8 34.0 1.0 CG A:ASP187 4.8 34.3 1.0 C A:VAL186 4.9 29.4 1.0 CE2 A:PHE181 4.9 31.1 1.0 O A:ASP187 4.9 30.1 1.0 CE1 A:PHE181 5.0 31.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 Mpro with C5A


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 Mpro with C5A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:56.3 occ:1.00 CL1 B:WZK401 0.0 56.3 1.0 C12 B:WZK401 1.8 56.9 1.0 C13 B:WZK401 2.8 57.0 1.0 C11 B:WZK401 2.8 51.3 1.0 CA B:ASP187 3.5 39.8 1.0 CB B:ASP187 3.5 40.5 1.0 CB B:HIS164 3.6 38.3 1.0 CB B:MET165 3.6 42.1 1.0 CE B:MET165 3.6 49.0 1.0 CZ B:PHE181 3.9 36.3 1.0 ND1 B:HIS41 4.0 44.4 1.0 O B:HIS164 4.0 40.0 1.0 C10 B:WZK401 4.0 52.6 1.0 C B:HIS164 4.1 39.9 1.0 S1 B:WZK401 4.3 54.6 1.0 O B:VAL186 4.3 36.3 1.0 C B:ASP187 4.4 46.2 1.0 CG B:HIS164 4.4 39.5 1.0 CD2 B:HIS164 4.4 36.9 1.0 N B:MET165 4.4 35.4 1.0 CA B:HIS164 4.5 39.2 1.0 N B:ASP187 4.5 36.2 1.0 CE1 B:HIS41 4.5 52.6 1.0 CG B:MET165 4.5 48.5 1.0 SD B:MET165 4.5 51.1 1.0 CA B:MET165 4.5 37.0 1.0 O B:HOH533 4.6 36.0 1.0 CE2 B:PHE181 4.6 34.6 1.0 CE B:MET49 4.7 69.0 1.0 C B:VAL186 4.7 35.5 1.0 CE1 B:PHE181 4.7 33.7 1.0 N B:ARG188 4.8 55.1 1.0

J.Perez-Vargas, L.J.Worrall, A.D.Olmstead, A.T.Ton, J.Lee, I.Villanueva, C.A.H.Thompson, S.Dudek, S.Ennis, J.R.Smith, T.Shapira, J.De Guzman, S.Gang, F.Ban, M.Vuckovic, M.Bielecki, S.Kovacic, C.Kenward, C.Y.Hong, D.G.Gordon, P.N.Levett, M.Krajden, R.Leduc, P.L.Boudreault, M.Niikura, M.Paetzel, R.N.Young, A.Cherkasov, N.C.J.Strynadka, F.Jean. A Novel Class of Broad-Spectrum Active-Site-Directed 3C-Like Protease Inhibitors with Nanomolar Antiviral Activity Against Highly Immune-Evasive Sars-Cov-2 Omicron Subvariants. Emerg Microbes Infect V. 12 46594 2023.
ISSN: ESSN 2222-1751
PubMed: 37555275
DOI: 10.1080/22221751.2023.2246594