Chlorine in PDB 5ruh: Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000123600

All present enzymatic activity of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000123600:
3.4.19.12;

The structure of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000123600, PDB code: 5ruh 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)	39.64 / 1.00
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	88.629, 88.629, 39.394, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 17.2

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000123600 (pdb code 5ruh). 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 ZINC000000123600, PDB code: 5ruh:
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 ZINC000000123600


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 ZINC000000123600 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:34.4 occ:0.62 CL1 A:KNL201 0.0 34.4 0.6 C5 A:KNL201 1.7 33.1 0.6 C4 A:KNL201 2.7 32.8 0.6 C6 A:KNL201 2.7 31.6 0.6 H5 A:KNL201 2.8 39.4 0.6 O2 A:KNL201 2.9 29.7 0.6 HD22 A:LEU160 3.0 32.8 1.0 HB2 A:LEU160 3.2 31.9 1.0 O A:HOH440 3.7 24.9 1.0 HG3 A:PRO136 3.7 21.9 1.0 HB3 A:ASP157 3.8 33.4 1.0 CD2 A:LEU160 3.8 27.3 1.0 HD23 A:LEU160 3.9 32.8 1.0 HD13 A:LEU160 3.9 32.8 1.0 C3 A:KNL201 3.9 32.5 0.6 HB2 A:ASP157 3.9 33.4 1.0 C7 A:KNL201 3.9 31.6 0.6 CB A:LEU160 4.0 26.6 1.0 OD2 A:ASP157 4.1 31.1 1.0 HB3 A:LEU160 4.2 31.9 1.0 C2 A:KNL201 4.2 27.7 0.6 CB A:ASP157 4.2 27.9 1.0 O3 A:KNL201 4.3 25.2 0.6 CG A:LEU160 4.3 27.0 1.0 CG A:ASP157 4.4 30.0 1.0 C8 A:KNL201 4.4 32.1 0.6 H2 A:KNL201 4.5 33.3 0.6 CD1 A:LEU160 4.6 27.3 1.0 HD21 A:LEU160 4.6 32.8 1.0 CG A:PRO136 4.6 18.3 1.0 H4 A:KNL201 4.7 39.0 0.6 C1 A:KNL201 4.8 25.9 0.6 H3 A:KNL201 4.9 33.3 0.6 H A:LEU160 4.9 32.0 1.0 H A:GLY130 4.9 15.2 1.0 HA2 A:GLY130 5.0 16.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000123600


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 ZINC000000123600 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:31.1 occ:0.62 CL2 A:KNL201 0.0 31.1 0.6 C7 A:KNL201 1.8 31.6 0.6 H3 A:KNL201 2.4 33.3 0.6 C8 A:KNL201 2.7 32.1 0.6 H6 A:KNL201 2.7 38.5 0.6 C6 A:KNL201 2.8 31.6 0.6 C2 A:KNL201 2.9 27.7 0.6 O A:HOH519 3.0 33.5 1.0 O A:HOH483 3.0 70.0 1.0 HB3 A:PHE156 3.1 31.8 1.0 C1 A:KNL201 3.1 25.9 0.6 O2 A:KNL201 3.2 29.7 0.6 HD1 A:PHE156 3.4 34.0 1.0 HA3 A:GLY130 3.5 16.2 1.0 HA2 A:GLY130 3.6 16.2 1.0 O3 A:KNL201 3.6 25.2 0.6 O1 A:KNL201 3.6 24.6 0.6 H2 A:KNL201 3.8 33.3 0.6 O A:HOH392 3.9 22.5 1.0 O A:HOH451 3.9 14.6 1.0 CA A:GLY130 4.0 13.5 1.0 C3 A:KNL201 4.0 32.5 0.6 CB A:PHE156 4.0 26.5 1.0 C5 A:KNL201 4.0 33.1 0.6 O A:HOH303 4.1 17.5 1.0 CD1 A:PHE156 4.1 28.4 1.0 HB2 A:PHE156 4.2 31.8 1.0 CG A:PHE156 4.4 27.8 1.0 HB2 A:ASP157 4.5 33.4 1.0 C4 A:KNL201 4.5 32.8 0.6 H A:ASP157 4.6 31.4 1.0 H A:PHE156 4.6 27.7 1.0 N A:GLY130 4.7 12.7 1.0 H A:GLY130 4.7 15.2 1.0 H4 A:KNL201 4.7 39.0 0.6 O A:HOH513 4.9 24.7 1.0

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