Chlorine in PDB 5ru0: Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000388514

All present enzymatic activity of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000388514:
3.4.19.12;

The structure of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000388514, PDB code: 5ru0 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)	39.66 / 1.00
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	88.685, 88.685, 39.515, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 16.6

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000388514 (pdb code 5ru0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000388514, PDB code: 5ru0:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000388514


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 ZINC000000388514 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:32.5 occ:0.52 CL1 A:2CL201 0.0 32.5 0.5 C2 A:2CL201 1.8 32.5 0.5 H71 A:2CL201 2.6 37.5 0.5 C3 A:2CL201 2.7 32.6 0.5 C1 A:2CL201 2.7 32.2 0.5 H3 A:2CL201 2.8 39.1 0.5 C7 A:2CL201 3.0 31.3 0.5 O A:HOH448 3.1 15.0 1.0 HA3 A:GLY130 3.6 16.8 1.0 C8 A:2CL201 3.7 30.1 0.5 O A:HOH301 3.7 17.5 1.0 HG23 A:VAL49 3.7 17.8 1.0 H72 A:2CL201 3.9 37.5 0.5 HA2 A:GLY130 4.0 16.8 1.0 C4 A:2CL201 4.0 32.5 0.5 O2 A:2CL201 4.0 30.5 0.5 C6 A:2CL201 4.0 32.8 0.5 CA A:GLY130 4.3 14.0 1.0 O A:HOH507 4.5 61.4 1.0 HA2 A:GLY48 4.5 15.1 1.0 C5 A:2CL201 4.5 32.7 0.5 O1 A:2CL201 4.6 29.7 0.5 CG2 A:VAL49 4.6 14.8 1.0 H A:VAL49 4.7 13.3 1.0 HG22 A:VAL49 4.7 17.8 1.0 H4 A:2CL201 4.7 39.0 0.5 HB3 A:PHE156 4.8 32.4 1.0 O A:HOH459 4.8 12.1 1.0 H A:ILE131 4.8 16.5 1.0 O A:HOH396 4.9 0.2 1.0 HD1 A:PHE156 4.9 35.7 1.0 HG21 A:VAL49 5.0 17.8 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000388514


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 ZINC000000388514 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:33.2 occ:0.52 CL2 A:2CL201 0.0 33.2 0.5 C6 A:2CL201 1.8 32.8 0.5 H72 A:2CL201 2.7 37.5 0.5 C5 A:2CL201 2.7 32.7 0.5 C1 A:2CL201 2.7 32.2 0.5 H5 A:2CL201 2.8 39.3 0.5 HD21 A:LEU160 2.8 23.1 1.0 HD23 A:LEU160 3.0 23.1 1.0 C7 A:2CL201 3.1 31.3 0.5 HD12 A:LEU126 3.1 18.4 1.0 HB2 A:LEU126 3.2 13.6 1.0 HB3 A:ALA129 3.3 24.6 1.0 CD2 A:LEU160 3.3 19.2 1.0 HB3 A:PRO136 3.3 19.5 1.0 HB1 A:ALA129 3.4 24.6 1.0 O A:HOH391 3.5 15.9 1.0 C8 A:2CL201 3.6 30.1 0.5 O A:HOH445 3.6 19.8 1.0 HD22 A:LEU160 3.7 23.1 1.0 O2 A:2CL201 3.8 30.5 0.5 CB A:ALA129 3.8 20.5 1.0 HG13 A:VAL155 3.8 19.2 1.0 H71 A:2CL201 4.0 37.5 0.5 CD1 A:LEU126 4.0 15.3 1.0 C4 A:2CL201 4.0 32.5 0.5 C2 A:2CL201 4.0 32.5 0.5 CB A:LEU126 4.1 11.3 1.0 HD13 A:LEU126 4.1 18.4 1.0 H A:GLY130 4.1 16.5 1.0 CB A:PRO136 4.1 16.3 1.0 HB2 A:PRO136 4.2 19.5 1.0 HB2 A:ALA129 4.2 24.6 1.0 HG22 A:VAL155 4.2 19.5 1.0 H A:LEU126 4.4 12.6 1.0 HB3 A:LEU126 4.4 13.6 1.0 HD11 A:LEU164 4.4 19.4 1.0 O1 A:2CL201 4.4 29.7 0.5 O A:HOH301 4.5 17.5 1.0 C3 A:2CL201 4.5 32.6 0.5 HG3 A:PRO136 4.5 21.6 1.0 CG A:LEU126 4.6 13.3 1.0 N A:GLY130 4.6 13.7 1.0 CG A:LEU160 4.7 19.2 1.0 CG1 A:VAL155 4.7 16.0 1.0 HG A:LEU160 4.7 23.0 1.0 HD11 A:LEU126 4.7 18.4 1.0 HG A:LEU126 4.7 16.0 1.0 H4 A:2CL201 4.7 39.0 0.5 HG11 A:VAL155 4.8 19.2 1.0 HA A:VAL155 4.8 18.8 1.0 O A:LEU126 4.9 11.8 1.0 CG A:PRO136 5.0 18.0 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000388514


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000388514 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:45.0 occ:0.58 CL1 B:2CL201 0.0 45.0 0.6 C2 B:2CL201 1.7 44.5 0.6 HZ2 B:LYS102 2.4 46.9 1.0 HB2 B:ASN40 2.5 14.1 1.0 C1 B:2CL201 2.6 44.7 0.6 C3 B:2CL201 2.7 44.0 0.6 H71 B:2CL201 2.8 54.4 0.6 H3 B:2CL201 2.8 52.7 0.6 C7 B:2CL201 3.0 45.3 0.6 NZ B:LYS102 3.0 39.1 1.0 HZ3 B:LYS102 3.1 46.9 1.0 O1 B:2CL201 3.1 45.9 0.6 C8 B:2CL201 3.1 45.8 0.6 HZ1 B:LYS102 3.2 46.9 1.0 CB B:ASN40 3.2 11.7 1.0 HB3 B:ASN40 3.4 14.1 1.0 HD1 B:TYR42 3.4 33.5 1.0 CG B:ASN40 3.5 12.3 1.0 HD22 B:ASN40 3.6 16.0 1.0 O B:HOH431 3.7 15.3 1.0 ND2 B:ASN40 3.7 13.3 1.0 O B:HOH414 3.8 18.7 1.0 C6 B:2CL201 3.9 44.4 0.6 O2 B:2CL201 3.9 46.0 0.6 H72 B:2CL201 4.0 54.4 0.6 C4 B:2CL201 4.0 43.9 0.6 H B:VAL41 4.0 13.8 1.0 OD1 B:ASN40 4.1 14.3 1.0 HG22 B:VAL41 4.1 17.2 1.0 HD21 B:ASN40 4.2 16.0 1.0 CD1 B:TYR42 4.3 27.9 1.0 HE1 B:TYR42 4.3 35.8 1.0 CE B:LYS102 4.3 38.2 1.0 HD3 B:LYS102 4.4 43.7 1.0 C5 B:2CL201 4.4 44.1 0.6 H B:TYR42 4.5 15.9 1.0 O B:HOH454 4.5 19.7 1.0 CA B:ASN40 4.5 11.3 1.0 HD2 B:LYS102 4.6 43.7 1.0 HE2 B:LYS102 4.6 45.9 1.0 N B:VAL41 4.6 11.5 1.0 H4 B:2CL201 4.7 52.6 0.6 CD B:LYS102 4.7 36.4 1.0 CE1 B:TYR42 4.7 29.8 1.0 HA B:ASN40 4.7 13.6 1.0 HB2 B:TYR42 4.8 22.7 1.0 O B:HOH305 4.8 25.2 1.0 C B:ASN40 5.0 11.2 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000388514


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Sars-Cov-2 NSP3 Macrodomain in Complex with ZINC000000388514 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:44.7 occ:0.58 CL2 B:2CL201 0.0 44.7 0.6 C6 B:2CL201 1.7 44.4 0.6 H72 B:2CL201 2.3 54.4 0.6 C1 B:2CL201 2.6 44.7 0.6 C5 B:2CL201 2.7 44.1 0.6 C7 B:2CL201 2.8 45.3 0.6 H5 B:2CL201 2.9 52.9 0.6 H71 B:2CL201 3.5 54.4 0.6 HE1 B:TYR42 3.6 35.8 1.0 C2 B:2CL201 3.8 44.5 0.6 CE1 B:TYR42 3.9 29.8 1.0 C8 B:2CL201 4.0 45.8 0.6 C4 B:2CL201 4.0 43.9 0.6 HD1 B:TYR42 4.2 33.5 1.0 CD1 B:TYR42 4.3 27.9 1.0 O1 B:2CL201 4.4 45.9 0.6 C3 B:2CL201 4.4 44.0 0.6 CZ B:TYR42 4.6 30.2 1.0 H4 B:2CL201 4.7 52.6 0.6 O2 B:2CL201 4.9 46.0 0.6 OH B:TYR42 4.9 32.3 1.0

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