Chlorine in PDB 8uuu: Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12162

All present enzymatic activity of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12162:
3.4.19.12;

The structure of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12162, PDB code: 8uuu 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)	29.35 / 3.01
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	115.393, 115.393, 220.691, 90, 90, 90
R / Rfree (%)	20.6 / 24.4

The structure of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12162 also contains other interesting chemical elements:

Zinc	(Zn)	6 atoms
Fluorine	(F)	2 atoms

The binding sites of Chlorine atom in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12162 (pdb code 8uuu). 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 JUN12162, PDB code: 8uuu:
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 JUN12162


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 JUN12162 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:79.8 occ:1.00 N A:LYS306 3.1 50.5 1.0 OG1 A:THR259 3.5 48.6 1.0 CA A:PHE258 3.8 49.5 1.0 CB A:LYS306 3.8 37.0 1.0 C A:PHE258 3.8 37.7 1.0 CA A:TYR305 3.9 36.7 1.0 N A:THR259 3.9 40.1 1.0 C A:TYR305 4.0 42.0 1.0 CA A:LYS306 4.0 47.4 1.0 N A:PHE258 4.2 47.9 1.0 CB A:TYR305 4.3 40.5 1.0 O A:LYS306 4.3 56.1 1.0 CG A:LYS306 4.3 62.9 1.0 O A:PHE258 4.4 46.0 1.0 CD2 A:TYR305 4.5 44.4 1.0 O A:THR257 4.6 61.5 1.0 C A:THR257 4.6 49.7 1.0 CB A:THR259 4.6 38.4 1.0 C A:LYS306 4.7 45.2 1.0 CA A:THR259 4.7 38.8 1.0 O A:PHE304 4.8 46.4 1.0 CD A:LYS306 4.9 49.4 1.0 CG A:TYR305 4.9 42.6 1.0 O A:HOH575 4.9 66.7 1.0

Chlorine binding site 2 out of 3 in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12162


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 JUN12162 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl410 b:47.2 occ:1.00 ZN A:ZN404 2.3 48.7 1.0 CL A:CL411 3.5 47.0 1.0 ND1 A:HIS73 3.6 42.6 1.0 CD2 A:HIS175 3.8 63.9 1.0 CD A:PRO129 3.8 36.6 1.0 CG A:PRO129 3.8 35.4 1.0 CB A:ASN128 3.9 37.7 1.0 CA A:HIS175 4.0 44.8 1.0 CB A:HIS73 4.1 46.7 1.0 CB A:HIS175 4.2 48.2 1.0 ND2 A:ASN128 4.3 49.0 1.0 CG A:HIS73 4.3 44.1 1.0 CG A:HIS175 4.3 57.4 1.0 O A:HIS175 4.3 44.5 1.0 O A:HOH542 4.5 54.1 1.0 C A:HIS175 4.5 47.3 1.0 O A:HOH562 4.6 60.9 1.0 N A:PRO129 4.6 40.6 1.0 CG A:ASN128 4.6 57.9 1.0 CE1 A:HIS73 4.7 37.1 1.0 O A:GLN174 4.7 62.8 1.0 CA A:ASN128 4.9 38.4 1.0 C A:ASN128 5.0 41.8 1.0 NE2 A:HIS175 5.0 53.2 1.0

Chlorine binding site 3 out of 3 in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12162


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 JUN12162 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl411 b:47.0 occ:1.00 ZN A:ZN404 2.2 48.7 1.0 CL A:CL410 3.5 47.2 1.0 CB A:HIS73 3.8 46.7 1.0 CG A:HIS73 4.0 44.1 1.0 ND1 A:HIS73 4.0 42.6 1.0 O A:HIS73 4.2 47.7 1.0 CZ A:PHE69 4.4 35.6 1.0 CA A:HIS73 4.6 41.1 1.0 CE1 A:PHE69 4.6 46.2 1.0 O A:HOH542 4.7 54.1 1.0 C A:HIS73 4.8 38.4 1.0 CE1 A:HIS73 4.8 37.1 1.0 CD2 A:HIS73 4.8 43.5 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