Fluorine 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
Chlorine	(Cl)	3 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12162, PDB code: 8uuu:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12162


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F401 b:110.7 occ:1.00 F15 A:XYR401 0.0 110.7 1.0 C14 A:XYR401 1.3 84.0 1.0 F16 A:XYR401 2.1 98.5 1.0 N13 A:XYR401 2.3 65.6 1.0 C12 A:XYR401 3.0 59.1 1.0 N17 A:XYR401 3.3 60.0 1.0 NH2 A:ARG166 3.7 62.5 1.0 C11 A:XYR401 4.1 53.8 1.0 C18 A:XYR401 4.2 60.6 1.0 CZ A:ARG166 4.5 61.8 1.0 CE A:MET208 4.7 56.5 1.0 O A:HOH514 4.9 59.4 1.0

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F401 b:98.5 occ:1.00 F16 A:XYR401 0.0 98.5 1.0 C14 A:XYR401 1.3 84.0 1.0 F15 A:XYR401 2.1 110.7 1.0 N13 A:XYR401 2.3 65.6 1.0 N17 A:XYR401 2.5 60.0 1.0 C12 A:XYR401 3.6 59.1 1.0 C18 A:XYR401 3.8 60.6 1.0 CE A:MET208 4.1 56.5 1.0 C11 A:XYR401 4.4 53.8 1.0 CG A:MET208 4.7 45.4 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