Chlorine in PDB 7sgu: Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER608 Inhibitor

All present enzymatic activity of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER608 Inhibitor:
3.4.19.12;

The structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER608 Inhibitor, PDB code: 7sgu was solved by J.Osipiuk, C.Tesar, M.Endres, V.Lisnyak, S.Maki, C.Taylor, Y.Zhang, Z.Zhou, S.A.Azizi, K.Jones, R.Kathayat, S.A.Snyder, B.C.Dickinson, A.Joachimiak, Center For Structural Genomics Of Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.57 / 1.79
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	85.075, 85.075, 132.548, 90, 90, 120
R / Rfree (%)	16.7 / 18.8

The structure of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER608 Inhibitor also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER608 Inhibitor (pdb code 7sgu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER608 Inhibitor, PDB code: 7sgu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER608 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER608 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:64.7 occ:1.00 ND1 A:HIS73 3.1 41.0 1.0 ND1 A:HIS175 3.6 59.6 1.0 CB A:ASN128 3.7 42.2 1.0 CB A:HIS73 3.9 38.2 1.0 CG A:PRO129 3.9 38.7 1.0 CG A:HIS73 3.9 39.5 1.0 CD A:PRO129 4.0 38.6 1.0 CE1 A:HIS73 4.1 41.1 1.0 CA A:HIS175 4.2 44.6 1.0 CB A:HIS175 4.4 48.1 1.0 CG A:HIS175 4.4 58.0 1.0 ND2 A:ASN128 4.4 51.4 1.0 N A:PRO129 4.5 35.6 1.0 CE1 A:HIS175 4.6 61.2 1.0 CG A:ASN128 4.6 50.0 1.0 O A:HIS175 4.6 41.0 1.0 C A:HIS175 4.7 43.4 1.0 CA A:ASN128 4.8 38.6 1.0 C A:ASN128 4.9 38.6 1.0

Chlorine binding site 2 out of 2 in the Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER608 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER608 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:62.4 occ:1.00 O A:HOH773 2.7 68.3 1.0 N A:PHE127 3.2 38.4 1.0 CA A:GLN133 3.6 40.0 1.0 CG A:GLN133 3.7 46.6 1.0 CB A:GLN133 3.8 42.9 1.0 CD2 A:PHE127 3.9 40.3 1.0 CA A:LYS126 3.9 45.4 0.4 CA A:LYS126 3.9 46.0 0.6 CB A:PHE127 3.9 35.7 1.0 C A:LYS126 4.0 41.9 1.0 CG A:LYS126 4.0 50.8 0.4 CA A:PHE127 4.1 37.5 1.0 O A:PHE127 4.3 39.9 1.0 CG A:PHE127 4.3 38.2 1.0 O A:LEU125 4.4 49.0 1.0 OH A:TYR137 4.4 51.9 0.4 CZ A:TYR137 4.5 48.4 0.4 O A:GLN133 4.5 36.2 1.0 CE2 A:TYR137 4.5 49.6 0.4 CD A:LYS126 4.5 54.2 0.6 N A:GLN133 4.5 36.4 1.0 CB A:LYS126 4.6 49.0 0.4 C A:GLN133 4.6 40.7 1.0 CD2 A:TYR136 4.6 45.8 1.0 CB A:LYS126 4.6 50.7 0.6 C A:PHE127 4.7 37.6 1.0 CD A:GLN133 4.9 50.9 1.0 CE2 A:PHE127 4.9 41.4 1.0 CB A:TYR136 5.0 36.9 1.0 N A:LYS126 5.0 45.2 1.0

J.Osipiuk, C.Tesar, M.Endres, V.Lisnyak, S.Maki, C.Taylor, Y.Zhang, Z.Zhou, S.A.Azizi, K.Jones, R.Kathayat, S.A.Snyder, B.C.Dickinson, A.Joachimiak, Center For Structural Genomics Of Infectious Diseases(Csgid). Papain-Like Protease of Sars Cov-2, C111S Mutant, in Complex with PLP_SNYDER608 Inhibitor To Be Published.