Chlorine in PDB 8uuy: Sars-Cov-2 Papain-Like Protease (Plpro) Complex with Inhibitor JUN12129

All present enzymatic activity of Sars-Cov-2 Papain-Like Protease (Plpro) Complex with Inhibitor JUN12129:
3.4.19.12;

The structure of Sars-Cov-2 Papain-Like Protease (Plpro) Complex with Inhibitor JUN12129, PDB code: 8uuy 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)	61.65 / 3.05
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	113.547, 113.547, 220.215, 90, 90, 90
R / Rfree (%)	23 / 25

The structure of Sars-Cov-2 Papain-Like Protease (Plpro) Complex with Inhibitor JUN12129 also contains other interesting chemical elements:

Zinc

(Zn)

8 atoms

The binding sites of Chlorine atom in the Sars-Cov-2 Papain-Like Protease (Plpro) Complex with Inhibitor JUN12129 (pdb code 8uuy). 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) Complex with Inhibitor JUN12129, PDB code: 8uuy:
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) Complex with Inhibitor JUN12129


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) Complex with Inhibitor JUN12129 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl413 b:78.7 occ:1.00 ZN A:ZN408 2.4 68.0 1.0 CD2 A:HIS175 3.5 85.6 1.0 CB A:ASN128 3.7 65.1 1.0 CD A:PRO129 3.7 70.5 1.0 CG A:PRO129 3.7 68.1 1.0 CA A:HIS175 3.7 73.4 1.0 CL A:CL414 3.9 79.5 1.0 CB A:HIS175 3.9 63.3 1.0 CG A:HIS175 3.9 74.4 1.0 CB A:HIS73 4.0 65.6 1.0 ND2 A:ASN128 4.0 84.4 1.0 ND1 A:HIS73 4.0 59.9 1.0 CG A:HIS73 4.2 67.2 1.0 C A:HIS175 4.3 76.8 1.0 O A:HIS175 4.4 76.3 1.0 CG A:ASN128 4.4 76.6 1.0 N A:PRO129 4.4 68.3 1.0 O A:GLN174 4.4 77.8 1.0 NE2 A:HIS175 4.6 77.1 1.0 CA A:ASN128 4.8 69.2 1.0 N A:HIS175 4.8 59.8 1.0 C A:ASN128 4.8 68.6 1.0 CE1 A:HIS73 4.9 64.1 1.0

Chlorine binding site 2 out of 3 in the Sars-Cov-2 Papain-Like Protease (Plpro) Complex with Inhibitor JUN12129


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) Complex with Inhibitor JUN12129 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl414 b:79.5 occ:1.00 ZN A:ZN408 2.2 68.0 1.0 ND1 A:HIS73 3.4 59.9 1.0 CB A:HIS73 3.8 65.6 1.0 CL A:CL413 3.9 78.7 1.0 CG A:HIS73 4.0 67.2 1.0 O A:HIS73 4.1 68.3 1.0 CZ A:PHE69 4.2 72.2 1.0 CE1 A:PHE69 4.4 75.7 1.0 CE1 A:HIS73 4.4 64.1 1.0 CA A:HIS73 4.6 67.7 1.0 C A:HIS73 4.7 66.0 1.0

Chlorine binding site 3 out of 3 in the Sars-Cov-2 Papain-Like Protease (Plpro) Complex with Inhibitor JUN12129


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) Complex with Inhibitor JUN12129 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl415 b:83.8 occ:1.00 N A:LYS306 3.5 74.8 1.0 CA A:PHE258 3.8 71.9 1.0 C A:PHE258 3.9 69.5 1.0 OG1 A:THR259 4.0 69.7 1.0 N A:PHE258 4.1 74.3 1.0 O A:THR257 4.1 71.2 1.0 N A:THR259 4.1 70.1 1.0 CB A:LYS306 4.1 69.6 1.0 CA A:TYR305 4.1 70.7 1.0 C A:THR257 4.2 78.2 1.0 C A:TYR305 4.4 76.2 1.0 CG A:LYS306 4.4 75.7 1.0 CA A:LYS306 4.4 64.9 1.0 CB A:TYR305 4.4 66.7 1.0 CD1 A:TYR305 4.4 77.3 1.0 O A:PHE258 4.4 75.0 1.0 O A:LYS306 4.7 86.4 1.0 O A:GLY256 4.9 67.7 1.0 CG A:TYR305 4.9 71.5 1.0 CA A:THR259 5.0 64.4 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