Bromine in PDB 5rfr: Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102169

The structure of Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102169, PDB code: 5rfr 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)	55.10 / 1.71
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	113.202, 53.196, 44.535, 90.00, 103.21, 90.00
R / Rfree (%)	18.5 / 23.8

The binding sites of Bromine atom in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102169 (pdb code 5rfr). 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 -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102169, PDB code: 5rfr:

Bromine binding site 1 out of 1 in the Pandda Analysis Group Deposition -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102169


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 -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Pcm-0102169 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br404 b:62.0 occ:0.58 BR A:T81404 0.0 62.0 0.6 C8 A:T81404 1.9 50.0 0.6 C7 A:T81404 2.9 47.7 0.6 N A:SER46 3.1 51.4 1.0 S A:T81404 3.1 46.9 0.6 OG1 A:THR25 3.3 40.0 1.0 O A:CYS44 3.3 29.8 1.0 C A:THR45 3.6 44.9 1.0 CA A:THR45 3.6 39.2 1.0 CA A:SER46 3.9 55.6 1.0 O A:HOH504 4.0 45.5 1.0 C A:CYS44 4.1 29.2 1.0 C6 A:T81404 4.1 44.8 0.6 CB A:SER46 4.1 55.9 1.0 N A:THR45 4.3 33.9 1.0 C5 A:T81404 4.3 42.5 0.6 CB A:THR25 4.4 37.3 1.0 CG2 A:THR25 4.4 37.3 1.0 O A:THR45 4.6 46.5 1.0 OG A:SER46 4.8 57.4 1.0 CB A:THR45 4.9 39.7 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.