Zinc in PDB 7llf: Sars-Cov-2 Papain-Like Protease (Plpro) Bound to Inhibitor XR8-83

All present enzymatic activity of Sars-Cov-2 Papain-Like Protease (Plpro) Bound to Inhibitor XR8-83:
3.4.19.12;

The structure of Sars-Cov-2 Papain-Like Protease (Plpro) Bound to Inhibitor XR8-83, PDB code: 7llf was solved by K.M.Ratia, R.Xiong, G.R.Thatcher, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.29 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.713, 147.365, 60.277, 90, 99.72, 90
R / Rfree (%)	21.7 / 26

The binding sites of Zinc atom in the Sars-Cov-2 Papain-Like Protease (Plpro) Bound to Inhibitor XR8-83 (pdb code 7llf). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Sars-Cov-2 Papain-Like Protease (Plpro) Bound to Inhibitor XR8-83, PDB code: 7llf:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Sars-Cov-2 Papain-Like Protease (Plpro) Bound to Inhibitor XR8-83


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Sars-Cov-2 Papain-Like Protease (Plpro) Bound to Inhibitor XR8-83 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:141.9 occ:1.00 SG A:CYS224 2.3 139.1 1.0 SG A:CYS192 2.4 111.5 1.0 SG A:CYS226 2.4 167.5 1.0 SG A:CYS189 2.4 115.6 1.0 CB A:CYS224 3.2 131.3 1.0 CB A:CYS226 3.4 158.2 1.0 CB A:CYS189 3.4 103.9 1.0 OG1 A:THR191 3.5 104.4 1.0 CB A:CYS192 3.6 108.4 1.0 N A:CYS226 4.3 156.8 1.0 N A:CYS192 4.4 106.8 1.0 CA A:CYS226 4.4 157.0 1.0 CA A:CYS192 4.6 104.0 1.0 CA A:CYS224 4.7 128.3 1.0 O A:LYS228 4.7 113.0 1.0 CA A:CYS189 4.8 94.2 1.0 CB A:THR191 4.9 104.2 1.0 CB A:LYS228 4.9 112.7 1.0 N A:THR225 5.0 140.6 1.0

Zinc binding site 2 out of 2 in the Sars-Cov-2 Papain-Like Protease (Plpro) Bound to Inhibitor XR8-83


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Sars-Cov-2 Papain-Like Protease (Plpro) Bound to Inhibitor XR8-83 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn401 b:109.5 occ:1.00 SG B:CYS226 2.3 123.4 1.0 SG B:CYS189 2.4 94.9 1.0 SG B:CYS224 2.4 107.1 1.0 SG B:CYS192 2.4 97.9 1.0 CB B:CYS189 3.5 84.2 1.0 CB B:CYS192 3.5 91.7 1.0 CB B:CYS226 3.5 117.3 1.0 CB B:CYS224 3.5 106.4 1.0 N B:CYS192 4.3 87.0 1.0 N B:CYS226 4.3 110.7 1.0 CA B:CYS192 4.5 87.1 1.0 CA B:CYS226 4.6 115.9 1.0 CB B:THR191 4.8 86.8 1.0 CB B:LYS228 4.8 110.0 1.0 N B:THR225 4.8 110.9 1.0 CA B:CYS224 4.8 105.5 1.0 CA B:CYS189 4.9 81.3 1.0

K.M.Ratia, R.Xiong, G.R.Thatcher. Potent, Novel Sars-Cov-2 Plpro Inhibitors Block Viral Replication in Monkey and Human Cell Cultures Biorxiv 2021.