Chlorine in PDB 8uuw: Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12145

All present enzymatic activity of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12145:
3.4.19.12;

The structure of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12145, PDB code: 8uuw was solved by A.Ansari, B.Tan, F.X.Ruiz, E.Arnold, J.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.83 / 3.20
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	115.028, 115.028, 218.357, 90, 90, 90
R / Rfree (%)	26.9 / 30.6

The structure of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12145 also contains other interesting chemical elements:

Zinc

(Zn)

5 atoms

The binding sites of Chlorine atom in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12145 (pdb code 8uuw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12145, PDB code: 8uuw:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12145


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 JUN12145 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:76.7 occ:1.00 N A:LYS306 3.1 71.5 1.0 OG1 A:THR259 3.4 62.9 1.0 CB A:LYS306 3.8 62.4 1.0 N A:THR259 3.9 67.9 1.0 O A:THR257 3.9 48.7 1.0 CA A:TYR305 3.9 62.5 1.0 CA A:LYS306 3.9 68.5 1.0 C A:TYR305 4.0 70.4 1.0 O A:LYS306 4.0 77.7 1.0 C A:PHE258 4.1 69.4 1.0 CA A:PHE258 4.2 67.3 1.0 CB A:TYR305 4.3 49.1 1.0 C A:THR257 4.4 56.6 1.0 CE A:LYS306 4.4 80.2 1.0 CG A:LYS306 4.4 59.4 1.0 N A:PHE258 4.5 64.3 1.0 C A:LYS306 4.5 73.8 1.0 CB A:THR259 4.6 54.3 1.0 CD2 A:TYR305 4.6 71.8 1.0 CA A:THR259 4.6 63.7 1.0 O A:GLY256 4.7 73.5 1.0 O A:PHE258 4.7 66.5 1.0 O A:PHE304 4.9 63.2 1.0 CG A:TYR305 4.9 69.3 1.0

Chlorine binding site 2 out of 3 in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12145


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 JUN12145 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl410 b:49.6 occ:1.00 ZN A:ZN405 2.6 59.3 1.0 CZ A:PHE69 4.0 61.9 1.0 O A:HIS73 4.0 64.4 1.0 CB A:HIS73 4.1 53.4 1.0 ND1 A:HIS73 4.1 56.4 1.0 CE1 A:PHE69 4.2 56.0 1.0 CL A:CL411 4.3 84.1 1.0 CG A:HIS73 4.4 58.2 1.0 C A:HIS73 4.7 61.0 1.0 CA A:HIS73 4.7 60.9 1.0 O A:HOH544 4.8 51.0 1.0

Chlorine binding site 3 out of 3 in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12145


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 JUN12145 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl411 b:84.1 occ:1.00 ZN A:ZN405 2.2 59.3 1.0 CB A:ASN128 3.5 47.5 1.0 CD A:PRO129 3.6 62.7 1.0 ND1 A:HIS73 3.7 56.4 1.0 CG A:PRO129 3.7 57.2 1.0 ND2 A:ASN128 3.8 55.0 1.0 CA A:HIS175 3.9 60.5 1.0 CB A:HIS73 4.1 53.4 1.0 CB A:HIS175 4.1 64.0 1.0 CG A:ASN128 4.2 53.8 1.0 O A:HIS175 4.2 54.6 1.0 C A:HIS175 4.2 66.8 1.0 CG A:HIS73 4.3 58.2 1.0 CL A:CL410 4.3 49.6 1.0 N A:PRO129 4.3 50.9 1.0 CD2 A:HIS175 4.5 67.1 1.0 CG A:HIS175 4.6 63.7 1.0 CA A:ASN128 4.6 47.4 1.0 CE1 A:HIS73 4.7 76.4 1.0 C A:ASN128 4.7 48.5 1.0 O A:HOH544 4.9 51.0 1.0 O A:GLN174 4.9 60.5 1.0 CB A:PRO129 5.0 57.2 1.0 N A:ASN128 5.0 52.6 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