Fluorine in PDB 8ue0: Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 47

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 47:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 47, PDB code: 8ue0 was solved by F.Forouhar, H.Liu, A.Zack, S.Iketani, A.Williams, D.R.Vaz, D.L.Habashi, K.Choi, S.J.Resnick, A.Chavez, D.D.Ho, B.R.Stockwell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.71 / 2.16
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	98.309, 82.011, 52.202, 90, 115.61, 90
R / Rfree (%)	16.1 / 21.3

The structure of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 47 also contains other interesting chemical elements:

Chlorine	(Cl)	3 atoms
Sodium	(Na)	2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 47 (pdb code 8ue0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 47, PDB code: 8ue0:

Fluorine binding site 1 out of 1 in the Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 47


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 47 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:73.3 occ:1.00 F1 A:WDF401 0.0 73.3 1.0 C16 A:WDF401 1.4 75.6 1.0 C17 A:WDF401 2.4 65.8 1.0 C15 A:WDF401 2.4 75.8 1.0 N A:ALA191 3.4 64.6 1.0 C A:THR190 3.4 71.1 1.0 CA A:THR190 3.6 70.8 1.0 C18 A:WDF401 3.7 68.7 1.0 C14 A:WDF401 3.7 69.0 1.0 C A:GLN189 3.8 69.7 1.0 N A:THR190 3.8 68.7 1.0 O A:GLN189 3.8 73.1 1.0 O A:THR190 4.0 64.3 1.0 CA A:ALA191 4.0 69.5 1.0 CG A:GLN189 4.1 75.8 1.0 C13 A:WDF401 4.2 68.2 1.0 CB A:ALA191 4.4 68.9 1.0 CA A:GLN189 4.6 68.1 1.0 CB A:GLN189 4.9 73.1 1.0

H.Liu, A.Zask, F.Forouhar, S.Iketani, A.Williams, D.R.Vaz, D.Habashi, K.Choi, S.J.Resnick, S.J.Hong, D.H.Lovett, T.Bai, A.Chavez, D.D.Ho, B.R.Stockwell. Development of Small Molecule Non-Covalent Coronavirus 3CL Protease Inhibitors From Dna-Encoded Chemical Library Screening. Nat Commun V. 16 152 2025.
ISSN: ESSN 2041-1723
PubMed: 39747827
DOI: 10.1038/S41467-024-55421-5