Bromine in PDB 5rg1: Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Ncl-00024905

The structure of Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Ncl-00024905, PDB code: 5rg1 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)	54.83 / 1.65
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	112.585, 52.610, 44.852, 90.00, 103.09, 90.00
R / Rfree (%)	17.2 / 21.5

The binding sites of Bromine atom in the Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Ncl-00024905 (pdb code 5rg1). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Ncl-00024905, PDB code: 5rg1:

Bromine binding site 1 out of 1 in the Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Ncl-00024905


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Pandda Analysis Group Deposition Sars-Cov-2 Main Protease Fragment Screen -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Ncl-00024905 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br404 b:35.5 occ:0.58 BR1 A:T9J404 0.0 35.5 0.6 C14 A:T9J404 1.9 32.2 0.6 O A:ASP187 3.0 18.7 1.0 C13 A:T9J404 3.1 30.0 0.6 C A:ASP187 3.2 19.6 1.0 SD A:MET49 3.5 36.2 0.6 OH A:TYR54 3.6 18.5 1.0 CA A:ASP187 3.7 17.8 1.0 CB A:HIS41 3.7 18.7 1.0 CB A:ASP187 3.7 17.9 1.0 N A:ARG188 3.7 21.4 1.0 CD2 A:HIS41 3.8 21.1 1.0 CG A:HIS41 3.9 20.8 1.0 CA A:ARG188 4.1 26.4 1.0 C A:ARG188 4.5 26.7 1.0 CE A:MET49 4.5 35.2 0.6 C12 A:T9J404 4.6 28.2 0.6 N A:GLN189 4.7 29.5 1.0 NE2 A:HIS41 4.8 21.7 1.0 CG A:MET49 4.8 35.5 0.6 O A:HOH728 4.8 34.7 1.0 CG A:ASP187 4.9 16.3 1.0 CB A:MET49 4.9 34.4 0.6 ND1 A:HIS41 4.9 21.3 1.0 O A:MET49 4.9 30.6 0.6 CZ A:TYR54 5.0 17.2 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 Sars-Cov-2 Main Protease Fragment Screen To Be Published.