Fluorine in PDB 8uug: Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12303

All present enzymatic activity of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12303:
3.4.19.12;

The structure of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12303, PDB code: 8uug 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)	29.05 / 2.74
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	114.2, 114.2, 218.557, 90, 90, 90
R / Rfree (%)	20 / 23.3

The structure of Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12303 also contains other interesting chemical elements:

Chlorine	(Cl)	4 atoms
Zinc	(Zn)	5 atoms

The binding sites of Fluorine atom in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12303 (pdb code 8uug). 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 JUN12303, PDB code: 8uug:
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 JUN12303


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 JUN12303 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:106.9 occ:1.00 F10 A:XXW401 0.0 106.9 1.0 C9 A:XXW401 1.3 89.0 1.0 F11 A:XXW401 2.1 99.3 1.0 N8 A:XXW401 2.3 64.7 1.0 N12 A:XXW401 2.6 74.0 1.0 C7 A:XXW401 3.5 55.3 1.0 C13 A:XXW401 3.9 71.5 1.0 C6 A:XXW401 4.4 64.3 1.0 CE A:MET208 4.6 57.9 1.0 O A:HOH552 4.9 61.5 1.0

Fluorine binding site 2 out of 2 in the Sars-Cov-2 Papain-Like Protease (Plpro) with Inhibitor JUN12303


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 JUN12303 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:99.3 occ:1.00 F11 A:XXW401 0.0 99.3 1.0 C9 A:XXW401 1.3 89.0 1.0 F10 A:XXW401 2.1 106.9 1.0 N8 A:XXW401 2.3 64.7 1.0 C7 A:XXW401 2.8 55.3 1.0 N12 A:XXW401 3.5 74.0 1.0 C6 A:XXW401 4.1 64.3 1.0 C13 A:XXW401 4.3 71.5 1.0 CL A:CL410 4.4 89.2 1.0 CG A:PRO247 4.8 50.5 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