Zinc in PDB 7sqe: Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with JUN9-84-3 Inhibitor

All present enzymatic activity of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with JUN9-84-3 Inhibitor:
3.4.19.12;

The structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with JUN9-84-3 Inhibitor, PDB code: 7sqe was solved by J.Osipiuk, C.Tesar, M.Endres, J.Wang, A.Joachimiak, Center For Structuralgenomics Of Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.87 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	99.744, 112.827, 127.694, 90, 90, 90
R / Rfree (%)	17.4 / 20.5

The structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with JUN9-84-3 Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

6 atoms

The binding sites of Zinc atom in the Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with JUN9-84-3 Inhibitor (pdb code 7sqe). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with JUN9-84-3 Inhibitor, PDB code: 7sqe:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in the Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with JUN9-84-3 Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with JUN9-84-3 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn502 b:48.5 occ:1.00 SG A:CYS224 2.3 48.4 1.0 SG A:CYS189 2.3 47.8 1.0 SG A:CYS226 2.4 49.8 1.0 SG A:CYS192 2.4 47.5 1.0 CB A:CYS224 3.2 48.9 1.0 CB A:CYS189 3.3 46.3 1.0 CB A:CYS192 3.3 45.3 1.0 CB A:CYS226 3.4 48.6 1.0 N A:CYS192 3.8 47.6 1.0 CA A:CYS192 4.2 46.6 1.0 N A:CYS226 4.2 48.4 1.0 CB A:THR191 4.3 54.6 1.0 CA A:CYS226 4.4 50.3 1.0 CA A:CYS224 4.5 48.4 1.0 CA A:CYS189 4.7 46.2 1.0 C A:THR191 4.7 49.5 1.0 O A:HOH770 4.8 55.8 1.0 CG2 A:THR191 4.8 54.7 1.0 N A:THR225 4.8 51.2 1.0 C A:CYS224 4.8 52.6 1.0 CA A:THR191 4.9 50.9 1.0 N A:THR191 5.0 49.1 1.0

Zinc binding site 2 out of 3 in the Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with JUN9-84-3 Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with JUN9-84-3 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn502 b:110.4 occ:1.00 SG B:CYS192 2.3 93.3 1.0 SG B:CYS224 2.3 102.6 1.0 SG B:CYS189 2.4 104.8 1.0 SG B:CYS226 2.4 112.8 1.0 CB B:CYS226 3.3 115.0 1.0 CB B:CYS224 3.3 100.3 1.0 CB B:CYS189 3.3 101.7 1.0 CB B:CYS192 3.5 99.9 1.0 N B:CYS192 4.0 106.7 1.0 CB B:LYS228 4.2 112.0 1.0 N B:CYS226 4.3 113.0 1.0 CA B:CYS226 4.4 114.5 1.0 CA B:CYS192 4.4 101.3 1.0 CB B:THR191 4.4 114.0 1.0 CA B:CYS224 4.7 99.7 1.0 CA B:CYS189 4.7 96.1 1.0 N B:LYS228 4.9 113.0 1.0 C B:CYS224 4.9 106.3 1.0

Zinc binding site 3 out of 3 in the Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with JUN9-84-3 Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with JUN9-84-3 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn502 b:87.0 occ:1.00 SG C:CYS189 2.3 81.4 1.0 SG C:CYS224 2.3 81.2 1.0 SG C:CYS192 2.4 92.8 1.0 SG C:CYS226 2.4 84.1 1.0 CB C:CYS189 3.0 80.8 1.0 CB C:CYS224 3.1 80.8 1.0 CB C:CYS226 3.4 81.8 1.0 CB C:CYS192 3.9 98.1 1.0 N C:CYS192 4.1 96.4 1.0 N C:CYS226 4.2 78.4 1.0 CA C:CYS226 4.4 79.1 1.0 CA C:CYS189 4.5 81.8 1.0 CA C:CYS192 4.5 95.8 1.0 CA C:CYS224 4.5 78.2 1.0 CD C:LYS228 4.6 90.7 1.0 CB C:LYS228 4.7 88.1 1.0 CB C:THR191 4.7 97.8 1.0 NZ C:LYS228 4.8 92.6 1.0 NE2 C:GLN195 4.9 96.3 1.0 C C:CYS224 4.9 76.6 1.0 CG C:LYS228 5.0 90.9 1.0 N C:THR225 5.0 77.8 1.0

J.Osipiuk, C.Tesar, M.Endres, J.Wang, A.Joachimiak, Center For Structural Genomics Of Infectious Diseases(Csgid). Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with JUN9-84-3 Inhibitor To Be Published.