Chlorine in PDB 5rfp: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102190

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102190, PDB code: 5rfp was solved by D.Fearon, C.D.Owen, A.Douangamath, P.Lukacik, A.J.Powell, C.M.Strain-Damerell, E.Resnick, T.Krojer, P.Gehrtz, C.Wild, A.Aimon, J.Brandao-Neto, A.Carbery, L.Dunnett, R.Skyner, M.Snee, N.London, M.A.Walsh, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.46 / 2.03
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	114.135, 53.675, 44.208, 90.00, 100.86, 90.00
R / Rfree (%)	20.7 / 29.7

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102190 (pdb code 5rfp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102190, PDB code: 5rfp:

Chlorine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102190


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102190 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:23.2 occ:0.68 CL13 A:T7V404 0.0 23.2 0.7 C12 A:T7V404 1.7 22.4 0.7 C14 A:T7V404 2.7 23.1 0.7 C11 A:T7V404 2.7 22.3 0.7 CB A:ASP187 3.1 23.9 1.0 CA A:ASP187 3.3 26.2 1.0 ND1 A:HIS41 3.4 24.8 1.0 C A:ASP187 3.8 29.1 1.0 O A:HOH605 3.8 12.4 1.0 CE1 A:HIS41 3.8 24.5 1.0 O A:HIS164 3.9 23.1 1.0 CB A:MET165 3.9 22.8 0.7 C10 A:T7V404 4.0 22.5 0.7 C08 A:T7V404 4.0 23.2 0.7 CG A:HIS41 4.1 23.1 1.0 SD A:MET165 4.1 23.3 0.7 C A:HIS164 4.2 22.8 1.0 N A:ARG188 4.2 32.8 1.0 O A:ASP187 4.2 29.2 1.0 CB A:HIS164 4.3 21.6 1.0 C09 A:T7V404 4.5 22.9 0.7 CB A:HIS41 4.5 22.7 1.0 CG A:MET165 4.6 22.9 0.7 CG A:ASP187 4.6 23.1 1.0 NE2 A:HIS41 4.6 23.8 1.0 ND1 A:HIS164 4.7 22.6 1.0 N A:ASP187 4.7 25.5 1.0 N A:MET165 4.7 22.7 0.7 CA A:HIS164 4.7 21.9 1.0 CA A:MET165 4.8 23.1 0.7 CD2 A:HIS41 4.8 24.2 1.0 OH A:TYR54 4.9 21.3 1.0 CZ A:PHE181 4.9 19.5 1.0 CG A:HIS164 5.0 22.8 1.0 OD2 A:ASP187 5.0 21.2 1.0

D.Fearon, C.D.Owen, A.Douangamath, P.Lukacik, A.J.Powell, C.M.Strain-Damerell, E.Resnick, T.Krojer, P.Gehrtz, C.Wild, A.Aimon, J.Brandao-Neto, A.Carbery, L.Dunnett, R.Skyner, M.Snee, N.London, M.A.Walsh, F.Von Delft. Pandda Analysis Group Deposition of Sars-Cov-2 Mainprotease Fragment Screen To Be Published.