Chlorine in PDB 5rvi: Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000084843283

All present enzymatic activity of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000084843283:
3.4.19.12;

The structure of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000084843283, PDB code: 5rvi 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)	39.70 / 0.94
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	88.782, 88.782, 39.665, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 18.1

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000084843283 (pdb code 5rvi). 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 ZINC000084843283, PDB code: 5rvi:
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 ZINC000084843283


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 ZINC000084843283 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:28.0 occ:0.62 CL1 A:CLW201 0.0 28.0 0.6 C6 A:CLW201 1.7 28.8 0.6 O A:HOH538 2.5 44.0 1.0 O A:HOH510 2.6 22.3 1.0 O A:HOH446 2.6 13.2 1.0 H11 A:CLW201 2.6 35.2 0.6 C1 A:CLW201 2.6 29.3 0.6 C5 A:CLW201 2.6 29.0 0.6 H51 A:CLW201 2.8 34.8 0.6 HA3 A:GLY130 2.8 14.2 1.0 HG23 A:VAL49 3.6 15.7 1.0 CA A:GLY130 3.7 11.8 1.0 HA2 A:GLY130 3.7 14.2 1.0 C4 A:CLW201 3.9 29.2 0.6 O A:HOH507 3.9 52.0 1.0 C2 A:CLW201 3.9 29.6 0.6 H A:ILE131 4.1 13.6 1.0 O A:HOH411 4.1 16.4 1.0 O A:HOH456 4.3 11.5 1.0 HA2 A:GLY48 4.4 13.7 1.0 HB3 A:PHE156 4.4 31.4 1.0 C3 A:CLW201 4.4 29.2 0.6 H A:VAL49 4.4 12.0 1.0 N A:GLY130 4.4 11.4 1.0 CG2 A:VAL49 4.5 13.1 1.0 HB2 A:PHE156 4.6 31.4 1.0 O A:HOH358 4.6 15.2 1.0 H21 A:CLW201 4.6 35.5 0.6 N A:ILE131 4.7 11.3 1.0 HG22 A:VAL49 4.7 15.7 1.0 H A:GLY130 4.7 13.7 1.0 O A:HOH322 4.7 21.1 1.0 C A:GLY130 4.7 11.3 1.0 O A:HOH537 4.8 21.8 1.0 HG23 A:ILE131 4.8 16.0 1.0 HG21 A:VAL49 4.9 15.7 1.0 N A:VAL49 4.9 10.0 1.0 HA3 A:GLY48 4.9 13.7 1.0 CB A:PHE156 4.9 26.1 1.0 C A:ALA129 5.0 10.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000084843283


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 ZINC000084843283 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:30.8 occ:0.51 CL1 B:CLW201 0.0 30.8 0.5 C6 B:CLW201 1.8 30.1 0.5 C5 B:CLW201 2.7 29.7 0.5 C1 B:CLW201 2.7 30.0 0.5 H51 B:CLW201 2.8 35.6 0.5 H11 B:CLW201 2.8 36.0 0.5 C4 B:CLW201 4.0 29.6 0.5 C2 B:CLW201 4.0 29.7 0.5 HA3 B:GLY47 4.1 25.8 1.0 O B:GLY46 4.3 22.4 1.0 HD12 B:ILE131 4.4 45.8 1.0 C3 B:CLW201 4.5 29.6 0.5 H21 B:CLW201 4.8 35.7 0.5 HD13 B:ILE131 4.8 45.8 1.0 C B:GLY46 4.9 20.1 1.0 CD1 B:ILE131 4.9 38.2 1.0 HD11 B:ILE131 5.0 45.8 1.0

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