Chlorine in PDB 5rua: Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000033986325

All present enzymatic activity of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000033986325:
3.4.19.12;

The structure of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000033986325, PDB code: 5rua 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)	44.30 / 1.00
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	88.600, 88.600, 39.340, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 17.5

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000033986325 (pdb code 5rua). 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 ZINC000033986325, PDB code: 5rua:
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 ZINC000033986325


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 ZINC000033986325 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:15.5 occ:0.71 CL1 A:3EU201 0.0 15.5 0.7 C19 A:3EU201 1.7 12.7 0.7 C18 A:3EU201 2.7 12.8 0.7 C20 A:3EU201 2.7 11.7 0.7 H7 A:3EU201 2.8 15.4 0.7 H8 A:3EU201 2.8 14.1 0.7 HA2 A:GLY48 2.9 14.0 1.0 HG12 A:ILE131 2.9 18.0 1.0 H A:ILE131 3.2 15.1 1.0 HG23 A:ILE131 3.3 15.6 1.0 HA3 A:GLY48 3.4 14.0 1.0 CA A:GLY48 3.6 11.7 1.0 HA3 A:GLY130 3.6 16.0 1.0 H A:VAL49 3.8 13.4 1.0 CG1 A:ILE131 3.9 15.0 1.0 C17 A:3EU201 3.9 13.1 0.7 HD13 A:ILE131 3.9 19.1 1.0 C15 A:3EU201 3.9 11.5 0.7 N A:ILE131 4.1 12.6 1.0 HG23 A:VAL49 4.1 15.3 1.0 CG2 A:ILE131 4.2 13.0 1.0 N A:VAL49 4.3 11.1 1.0 CD1 A:ILE131 4.4 15.9 1.0 C A:GLY48 4.4 11.1 1.0 C16 A:3EU201 4.5 12.0 0.7 HG13 A:ILE131 4.5 18.0 1.0 CB A:ILE131 4.5 13.0 1.0 HD11 A:ILE131 4.5 19.1 1.0 CA A:GLY130 4.5 13.3 1.0 HG21 A:ILE131 4.6 15.6 1.0 N A:GLY48 4.7 12.2 1.0 H A:GLY48 4.8 14.6 1.0 HG22 A:ILE131 4.8 15.6 1.0 C A:GLY130 4.9 13.0 1.0 HA2 A:GLY130 4.9 16.0 1.0 CA A:ILE131 4.9 12.6 1.0 HD1 A:PHE132 5.0 20.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000033986325


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 ZINC000033986325 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:15.2 occ:0.71 CL2 A:3EU201 0.0 15.2 0.7 C17 A:3EU201 1.7 13.1 0.7 C18 A:3EU201 2.6 12.8 0.7 C16 A:3EU201 2.6 12.0 0.7 H7 A:3EU201 2.7 15.4 0.7 H6 A:3EU201 2.8 14.5 0.7 HB2 A:ALA38 3.1 13.0 1.0 HB1 A:ALA38 3.2 13.0 1.0 HB2 A:PRO125 3.4 13.5 1.0 CB A:ALA38 3.4 10.8 1.0 HB3 A:ALA38 3.5 13.0 1.0 O A:LEU126 3.5 13.6 1.0 O A:HOH450 3.6 12.7 1.0 HG21 A:VAL49 3.6 15.3 1.0 HG23 A:VAL49 3.8 15.3 1.0 HA A:LEU127 3.8 15.2 1.0 HD1 A:PHE132 3.8 20.9 1.0 C19 A:3EU201 3.8 12.7 0.7 H A:ALA129 3.9 15.2 1.0 C15 A:3EU201 3.9 11.5 0.7 HE1 A:PHE132 3.9 22.6 1.0 H A:SER128 4.0 15.2 1.0 CD1 A:PHE132 4.1 17.4 1.0 CG2 A:VAL49 4.1 12.7 1.0 HG2 A:PRO125 4.1 12.6 1.0 CE1 A:PHE132 4.2 18.8 1.0 O A:ALA129 4.2 13.2 1.0 HB A:VAL49 4.2 13.9 1.0 CB A:PRO125 4.2 11.3 1.0 C A:LEU126 4.3 11.8 1.0 C20 A:3EU201 4.4 11.7 0.7 HG3 A:PRO125 4.4 12.6 1.0 N A:SER128 4.4 12.7 1.0 CG A:PRO125 4.5 10.5 1.0 N A:ALA129 4.5 12.7 1.0 CA A:LEU127 4.6 12.7 1.0 HB3 A:PRO125 4.7 13.5 1.0 HB3 A:ALA129 4.7 17.2 1.0 HD23 A:LEU127 4.7 18.3 1.0 H A:VAL49 4.8 13.4 1.0 CB A:VAL49 4.8 11.6 1.0 C A:ALA129 4.8 12.8 1.0 C A:LEU127 4.8 12.2 1.0 H A:LEU126 4.8 13.3 1.0 O A:HOH391 4.8 13.1 1.0 HB2 A:PHE132 4.8 16.9 1.0 N A:LEU127 4.9 12.2 1.0 CA A:ALA38 4.9 9.9 1.0 N A:LEU126 4.9 11.0 1.0 CG A:PHE132 4.9 15.3 1.0 HG22 A:VAL49 5.0 15.3 1.0

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