Chlorine in PDB 5rei: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z2856434856

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z2856434856, PDB code: 5rei 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)	48.02 / 1.82
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	113.646, 53.228, 44.405, 90.00, 102.99, 90.00
R / Rfree (%)	18.3 / 24

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z2856434856 (pdb code 5rei). 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 Z2856434856, PDB code: 5rei:

Chlorine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Z2856434856


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 Z2856434856 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:55.3 occ:0.80 CL01 A:T1S404 0.0 55.3 0.8 C02 A:T1S404 1.8 56.3 0.8 C14 A:T1S404 2.8 56.0 0.8 C03 A:T1S404 2.9 57.2 0.8 O A:HOH594 3.3 22.5 1.0 O A:PHE103 3.6 27.2 1.0 C A:PHE103 3.6 26.4 1.0 CB A:PHE103 3.6 23.2 1.0 C A:VAL104 3.7 28.3 1.0 N A:ARG105 3.8 27.9 1.0 N A:VAL104 3.8 25.6 1.0 CG A:GLU178 3.9 24.6 1.0 CA A:VAL104 4.0 28.0 1.0 CD A:GLU178 4.1 28.3 1.0 C06 A:T1S404 4.1 57.2 0.8 O A:VAL104 4.1 29.8 1.0 C04 A:T1S404 4.1 56.4 0.8 CA A:PHE103 4.2 24.5 1.0 OE1 A:GLU178 4.3 29.6 1.0 CG A:ASP176 4.3 21.5 1.0 CB A:ASP176 4.3 20.9 1.0 OD2 A:ASP176 4.4 21.4 1.0 O A:HOH714 4.5 40.5 1.0 CB A:ARG105 4.6 27.4 1.0 CA A:ARG105 4.6 25.9 1.0 OE2 A:GLU178 4.6 30.5 1.0 C05 A:T1S404 4.6 56.3 0.8 O A:HOH513 4.7 33.2 1.0 N A:GLU178 4.7 23.0 1.0 CB A:GLU178 4.8 22.9 1.0 N A:LEU177 4.8 21.5 1.0 OD1 A:ASP176 4.8 20.3 1.0 CG A:PHE103 4.9 21.9 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.