Bromine in PDB 5rtq: Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000019015078

All present enzymatic activity of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000019015078:
3.4.19.12;

The structure of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000019015078, PDB code: 5rtq was solved by G.J.Correy, I.D.Young, M.C.Thompson, J.S.Fraser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.34 / 1.00
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	88.679, 88.679, 39.512, 90.00, 90.00, 90.00
R / Rfree (%)	15.8 / 17.2

The binding sites of Bromine atom in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000019015078 (pdb code 5rtq). 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 Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000019015078, PDB code: 5rtq:

Bromine binding site 1 out of 1 in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000019015078


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000019015078 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:52.9 occ:0.54 BR A:4JO201 0.0 52.9 0.5 C5 A:4JO201 1.9 50.9 0.5 C4 A:4JO201 2.9 49.9 0.5 H4 A:4JO201 2.9 59.8 0.5 C1 A:4JO201 2.9 49.6 0.5 H1 A:4JO201 3.0 59.0 0.5 H3 A:4JO201 3.1 59.0 0.5 OD1 A:ASP22 3.1 30.4 1.0 HD2 A:PHE156 3.1 33.3 1.0 C A:4JO201 3.2 49.2 0.5 HE2 A:PHE156 3.2 34.1 1.0 HB1 A:ALA52 3.3 15.6 1.0 HG22 A:ILE23 3.4 22.0 1.0 H A:VAL24 3.4 22.9 1.0 HG23 A:VAL24 3.5 26.4 1.0 CG A:ASP22 3.5 29.6 1.0 H A:ILE23 3.5 25.1 1.0 CD2 A:PHE156 3.7 27.8 1.0 CE2 A:PHE156 3.7 28.4 1.0 HA A:ASP22 3.7 27.2 1.0 HB3 A:ALA52 3.9 15.6 1.0 CB A:ALA52 3.9 13.0 1.0 OD2 A:ASP22 3.9 31.5 1.0 HB A:VAL24 4.0 25.3 1.0 N A:ILE23 4.0 20.9 1.0 HB2 A:ALA52 4.0 15.6 1.0 C3 A:4JO201 4.1 48.9 0.5 N A:4JO201 4.1 48.6 0.5 H2 A:4JO201 4.2 59.0 0.5 N A:VAL24 4.2 19.0 1.0 CG2 A:VAL24 4.2 21.9 1.0 CG2 A:ILE23 4.3 18.4 1.0 CB A:ASP22 4.3 26.5 1.0 CA A:ASP22 4.3 22.6 1.0 HG21 A:VAL24 4.3 26.4 1.0 HB2 A:ASP22 4.4 31.8 1.0 C A:ASP22 4.4 21.3 1.0 HG23 A:ILE23 4.4 22.0 1.0 O A:HOH355 4.4 18.7 1.0 CB A:VAL24 4.6 21.1 1.0 C2 A:4JO201 4.6 48.4 0.5 HG21 A:ILE23 4.8 22.0 1.0 H5 A:4JO201 4.9 58.6 0.5 HB2 A:PHE156 4.9 28.5 1.0 CG A:PHE156 4.9 25.9 1.0 CA A:ILE23 4.9 19.4 1.0 CZ A:PHE156 5.0 27.9 1.0

C.J.Correy, J.S.Fraser. Fragment Screen Against Sars-Cov-2 Nsp Macrodomain To Be Published.