Chlorine in PDB 5rtx: Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000090873

All present enzymatic activity of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000090873:
3.4.19.12;

The structure of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000090873, PDB code: 5rtx 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)	39.69 / 1.00
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	88.746, 88.746, 39.639, 90.00, 90.00, 90.00
R / Rfree (%)	14.6 / 16.1

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000090873 (pdb code 5rtx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000090873, PDB code: 5rtx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000090873


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000090873 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:41.7 occ:0.52 CL7 A:6OT201 0.0 41.7 0.5 C01 A:6OT201 1.8 41.5 0.5 C02 A:6OT201 2.7 41.6 0.5 C06 A:6OT201 2.7 41.3 0.5 H021 A:6OT201 2.8 49.9 0.5 H061 A:6OT201 2.9 49.5 0.5 CZ A:PHE156 3.7 37.6 1.0 HZ A:PHE156 3.7 45.1 1.0 CE1 A:PHE156 3.7 37.2 1.0 HE1 A:PHE156 3.9 44.6 1.0 C03 A:6OT201 4.0 41.7 0.5 C05 A:6OT201 4.0 41.2 0.5 CE2 A:PHE156 4.1 37.3 1.0 CD1 A:PHE156 4.3 36.1 1.0 HE2 A:PHE156 4.5 44.7 1.0 C04 A:6OT201 4.5 41.4 0.5 CD2 A:PHE156 4.6 36.2 1.0 OD2 A:ASP22 4.7 28.2 1.0 CG A:PHE156 4.7 34.3 1.0 HD1 A:PHE156 4.7 43.3 1.0 O A:HOH367 4.8 58.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000090873


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000090873 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:42.0 occ:0.52 CL8 A:6OT201 0.0 42.0 0.5 C03 A:6OT201 1.8 41.7 0.5 C02 A:6OT201 2.7 41.6 0.5 C04 A:6OT201 2.7 41.4 0.5 H021 A:6OT201 2.8 49.9 0.5 H041 A:6OT201 2.8 49.7 0.5 HD2 A:PHE156 2.9 43.4 1.0 CD2 A:PHE156 3.5 36.2 1.0 HB2 A:ASP157 3.7 31.7 1.0 O A:HOH483 3.8 31.6 1.0 HB3 A:PHE156 3.9 36.6 1.0 HE2 A:PHE156 3.9 44.7 1.0 C05 A:6OT201 4.0 41.2 0.5 C01 A:6OT201 4.0 41.5 0.5 CE2 A:PHE156 4.1 37.3 1.0 CG A:PHE156 4.4 34.3 1.0 C06 A:6OT201 4.5 41.3 0.5 CB A:PHE156 4.6 30.5 1.0 H A:ASP157 4.6 30.4 1.0 CB A:ASP157 4.6 26.5 1.0 HA A:ASP157 4.7 29.5 1.0 N A:ASP157 4.8 25.4 1.0 OD1 A:ASP157 5.0 29.6 1.0 CA A:ASP157 5.0 24.6 1.0

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