Chlorine in PDB 8uuf: Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN11941

All present enzymatic activity of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN11941:
3.4.19.12;

The structure of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN11941, PDB code: 8uuf was solved by A.Ansari, B.Tan, F.X.Riuz, E.Arnold, J.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.08 / 2.84
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	114.285, 114.285, 219.48, 90, 90, 90
R / Rfree (%)	20.9 / 23.4

The structure of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN11941 also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Chlorine atom in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN11941 (pdb code 8uuf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN11941, PDB code: 8uuf:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN11941


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 JUN11941 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:73.6 occ:1.00 N A:LYS306 3.3 67.5 1.0 OG1 A:THR259 3.6 55.6 1.0 CA A:PHE258 3.6 56.2 1.0 C A:PHE258 3.7 44.9 1.0 N A:THR259 3.8 51.5 1.0 CA A:TYR305 3.9 48.3 1.0 CB A:LYS306 3.9 46.7 1.0 N A:PHE258 4.0 60.7 1.0 O A:THR257 4.1 50.4 1.0 C A:TYR305 4.1 52.2 1.0 CA A:LYS306 4.2 56.1 1.0 C A:THR257 4.2 62.1 1.0 O A:PHE258 4.2 55.8 1.0 CB A:TYR305 4.3 52.4 1.0 CG A:LYS306 4.3 65.8 1.0 CD2 A:TYR305 4.4 55.7 1.0 O A:HOH566 4.4 62.1 1.0 O A:LYS306 4.6 70.2 1.0 CA A:THR259 4.7 50.8 1.0 CB A:THR259 4.7 48.9 1.0 CG A:TYR305 4.8 68.5 1.0 O A:PHE304 4.9 54.7 1.0 C A:LYS306 4.9 55.4 1.0 CB A:PHE258 5.0 53.4 1.0

Chlorine binding site 2 out of 4 in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN11941


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 JUN11941 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl408 b:90.4 occ:1.00 ND1 A:HIS17 3.6 88.3 1.0 OD2 A:ASP61 3.7 79.7 1.0 CG A:HIS17 3.8 75.2 1.0 CB A:HIS17 4.0 76.3 1.0 CE1 A:HIS17 4.2 69.3 1.0 CD2 A:HIS17 4.5 69.5 1.0 OE1 A:GLN19 4.5 105.2 1.0 CD2 A:LEU64 4.5 60.2 1.0 CG A:ASP61 4.6 68.0 1.0 CG A:LEU64 4.7 60.3 1.0 OD1 A:ASP61 4.7 74.1 1.0 NE2 A:HIS17 4.7 69.6 1.0

Chlorine binding site 3 out of 4 in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN11941


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN11941 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:56.8 occ:1.00 ZN A:ZN403 2.3 45.6 1.0 CG A:PRO129 3.6 44.0 1.0 CD A:PRO129 3.7 41.1 1.0 CB A:ASN128 3.7 34.1 1.0 CD2 A:HIS175 3.8 55.3 1.0 CA A:HIS175 3.8 52.6 1.0 CL A:CL410 3.8 55.8 1.0 ND1 A:HIS73 3.9 33.4 1.0 CB A:HIS175 4.1 56.1 1.0 CG A:HIS175 4.2 62.5 1.0 O A:HIS175 4.2 56.5 1.0 ND2 A:ASN128 4.2 52.8 1.0 CB A:HIS73 4.2 38.0 1.0 C A:HIS175 4.4 55.9 1.0 O A:GLN174 4.4 57.5 1.0 N A:PRO129 4.4 46.4 1.0 CG A:HIS73 4.5 47.8 1.0 CG A:ASN128 4.5 43.6 1.0 O A:HOH591 4.6 55.3 1.0 O A:HOH551 4.7 52.1 1.0 CA A:ASN128 4.8 46.4 1.0 NE2 A:HIS175 4.9 56.7 1.0 C A:ASN128 4.9 51.9 1.0 N A:HIS175 4.9 45.7 1.0 CB A:PRO129 4.9 39.3 1.0 CE1 A:HIS73 5.0 44.3 1.0

Chlorine binding site 4 out of 4 in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN11941


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN11941 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl410 b:55.8 occ:1.00 ZN A:ZN403 2.2 45.6 1.0 ND1 A:HIS73 3.6 33.4 1.0 CB A:HIS73 3.8 38.0 1.0 CL A:CL409 3.8 56.8 1.0 CG A:HIS73 4.0 47.8 1.0 O A:HIS73 4.0 46.0 1.0 O A:HOH570 4.2 52.8 1.0 CZ A:PHE69 4.3 53.7 1.0 CA A:HIS73 4.6 44.4 1.0 CE1 A:HIS73 4.6 44.3 1.0 CE1 A:PHE69 4.6 44.8 1.0 C A:HIS73 4.7 44.4 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