Chlorine in PDB 8uob: Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12682

All present enzymatic activity of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12682:
3.4.19.12;

The structure of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12682, PDB code: 8uob was solved by A.Ansari, B.Tan, F.X.Ruiz, J.Wang, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.74 / 2.52
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	115.825, 115.825, 219.317, 90, 90, 90
R / Rfree (%)	20.6 / 24.5

The structure of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12682 also contains other interesting chemical elements:

Zinc

(Zn)

6 atoms

The binding sites of Chlorine atom in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12682 (pdb code 8uob). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12682, PDB code: 8uob:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12682


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12682 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl408 b:64.2 occ:1.00 ZN A:ZN403 2.3 56.9 1.0 ND1 A:HIS73 3.5 45.3 1.0 O A:HOH674 3.7 64.0 1.0 CB A:HIS73 3.7 50.1 1.0 CL A:CL409 3.7 57.1 1.0 CG A:HIS73 4.0 51.9 1.0 O A:HIS73 4.0 61.7 1.0 CZ A:PHE69 4.3 52.5 1.0 CE1 A:HIS73 4.5 53.5 1.0 CE1 A:PHE69 4.6 59.5 1.0 CA A:HIS73 4.6 53.7 1.0 C A:HIS73 4.7 53.5 1.0 O A:HOH642 4.7 73.2 1.0 O A:HOH669 4.8 76.3 1.0

Chlorine binding site 2 out of 2 in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12682


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12682 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:57.1 occ:1.00 ZN A:ZN403 2.3 56.9 1.0 ND1 A:HIS73 3.6 45.3 1.0 CD A:PRO129 3.7 56.0 1.0 CG A:PRO129 3.7 52.3 1.0 CL A:CL408 3.7 64.2 1.0 CB A:ASN128 3.7 55.5 1.0 CA A:HIS175 3.9 48.3 1.0 CD2 A:HIS175 3.9 52.2 1.0 CB A:HIS175 4.0 51.8 1.0 CB A:HIS73 4.0 50.1 1.0 ND2 A:ASN128 4.1 64.4 1.0 O A:HIS175 4.2 60.1 1.0 CG A:HIS175 4.2 62.5 1.0 CG A:HIS73 4.2 51.9 1.0 O A:HOH669 4.2 76.3 1.0 C A:HIS175 4.4 60.7 1.0 N A:PRO129 4.4 54.2 1.0 CG A:ASN128 4.5 62.7 1.0 O A:GLN174 4.6 62.9 1.0 CE1 A:HIS73 4.7 53.5 1.0 O A:HOH642 4.8 73.2 1.0 CA A:ASN128 4.8 56.6 1.0 C A:ASN128 4.9 56.6 1.0 CB A:PRO129 5.0 50.1 1.0

B.Tan, X.Zhang, A.Ansari, P.Jadhav, H.Tan, K.Li, A.Chopra, A.Ford, X.Chi, F.X.Ruiz, E.Arnold, X.Deng, J.Wang. Design of A Sars-Cov-2 Papain-Like Protease Inhibitor with Antiviral Efficacy in A Mouse Model Science V. 383 1434 2024.
ISSN: ESSN 1095-9203
DOI: 10.1126/SCIENCE.ADM9724