Chlorine in PDB 5rt6: Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000156509

All present enzymatic activity of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000156509:
3.4.19.12;

The structure of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000156509, PDB code: 5rt6 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)	39.60 / 1.00
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	88.554, 88.554, 39.286, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 18.2

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000156509 (pdb code 5rt6). 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 ZINC000000156509, PDB code: 5rt6:
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 ZINC000000156509


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 ZINC000000156509 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:13.4 occ:0.75 CLL A:05R201 0.0 13.4 0.8 CBK A:05R201 1.7 12.8 0.8 CBJ A:05R201 2.6 12.4 0.8 CBM A:05R201 2.6 12.1 0.8 HBJ A:05R201 2.6 14.9 0.8 H A:VAL49 2.8 13.6 1.0 HG23 A:VAL49 3.0 15.4 1.0 CLN A:05R201 3.0 14.9 0.8 HE1 A:PHE132 3.2 17.9 1.0 HD1 A:PHE132 3.3 16.6 1.0 O A:HOH341 3.3 13.2 1.0 HB A:VAL49 3.4 14.3 1.0 HB3 A:ALA38 3.4 13.9 1.0 HA3 A:GLY48 3.6 14.3 1.0 N A:VAL49 3.7 11.3 1.0 HB1 A:ALA38 3.7 13.9 1.0 CG2 A:VAL49 3.7 12.8 1.0 CE1 A:PHE132 3.8 14.9 1.0 CD1 A:PHE132 3.8 13.8 1.0 HG12 A:ILE131 3.8 18.4 1.0 HG21 A:VAL49 3.9 15.4 1.0 CBO A:05R201 3.9 11.6 0.8 CBI A:05R201 3.9 12.3 0.8 CB A:ALA38 3.9 11.6 1.0 CB A:VAL49 4.0 11.9 1.0 HB2 A:ALA38 4.1 13.9 1.0 CA A:GLY48 4.3 11.9 1.0 HA2 A:GLY48 4.4 14.3 1.0 O A:HOH445 4.4 20.7 1.0 CBH A:05R201 4.4 11.5 0.8 O A:ALA129 4.5 14.6 1.0 H A:ILE131 4.5 16.1 1.0 CA A:VAL49 4.5 11.0 1.0 C A:GLY48 4.5 11.6 1.0 HG13 A:ILE131 4.5 18.4 1.0 HG22 A:VAL49 4.6 15.4 1.0 HBO A:05R201 4.6 14.0 0.8 CG1 A:ILE131 4.6 15.3 1.0 HBI A:05R201 4.6 14.8 0.8 H A:ALA50 4.8 12.6 1.0 HA3 A:GLY130 4.8 16.6 1.0 H A:PHE132 4.9 15.2 1.0 O A:HOH429 4.9 11.9 1.0 CZ A:PHE132 5.0 15.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000156509


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 ZINC000000156509 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:14.9 occ:0.75 CLN A:05R201 0.0 14.9 0.8 CBM A:05R201 1.7 12.1 0.8 CBO A:05R201 2.6 11.6 0.8 CBK A:05R201 2.6 12.8 0.8 HBO A:05R201 2.7 14.0 0.8 CLL A:05R201 3.0 13.4 0.8 HG12 A:ILE131 3.1 18.4 1.0 H A:ILE131 3.1 16.1 1.0 HA2 A:GLY48 3.2 14.3 1.0 HA3 A:GLY130 3.4 16.6 1.0 HG23 A:ILE131 3.5 15.9 1.0 HA3 A:GLY48 3.5 14.3 1.0 H A:VAL49 3.7 13.6 1.0 CA A:GLY48 3.8 11.9 1.0 CBJ A:05R201 3.8 12.4 0.8 CBH A:05R201 3.9 11.5 0.8 HG23 A:VAL49 3.9 15.4 1.0 N A:ILE131 4.0 13.4 1.0 CG1 A:ILE131 4.0 15.3 1.0 N A:VAL49 4.3 11.3 1.0 CG2 A:ILE131 4.3 13.3 1.0 CA A:GLY130 4.4 13.8 1.0 CBI A:05R201 4.4 12.3 0.8 HD13 A:ILE131 4.4 19.3 1.0 C A:GLY48 4.5 11.6 1.0 HBJ A:05R201 4.5 14.9 0.8 HG13 A:ILE131 4.6 18.4 1.0 CB A:ILE131 4.6 13.3 1.0 CD1 A:ILE131 4.7 16.0 1.0 C A:GLY130 4.7 13.5 1.0 HG21 A:ILE131 4.7 15.9 1.0 HA2 A:GLY130 4.8 16.6 1.0 HD11 A:ILE131 4.8 19.3 1.0 CG2 A:VAL49 4.9 12.8 1.0 CA A:ILE131 4.9 12.5 1.0 O A:HOH316 4.9 24.0 1.0 N A:GLY48 5.0 12.7 1.0 O A:ALA129 5.0 14.6 1.0 HD1 A:PHE132 5.0 16.6 1.0 HG22 A:ILE131 5.0 15.9 1.0

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