Fluorine in PDB 8ift: Sars-Cov-2 3CL Protease (3CLPRO) in Complex with Compound 10

All present enzymatic activity of Sars-Cov-2 3CL Protease (3CLPRO) in Complex with Compound 10:
3.4.22.69;

The structure of Sars-Cov-2 3CL Protease (3CLPRO) in Complex with Compound 10, PDB code: 8ift was solved by H.X.Su, W.F.Zhao, H.Xie, T.Q.Nie, M.J.Li, Y.C.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.58 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	45.571, 63.153, 105.683, 90, 90, 90
R / Rfree (%)	18.1 / 20.5

The binding sites of Fluorine atom in the Sars-Cov-2 3CL Protease (3CLPRO) in Complex with Compound 10 (pdb code 8ift). 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 Sars-Cov-2 3CL Protease (3CLPRO) in Complex with Compound 10, PDB code: 8ift:

Fluorine binding site 1 out of 1 in the Sars-Cov-2 3CL Protease (3CLPRO) in Complex with Compound 10


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 3CL Protease (3CLPRO) in Complex with Compound 10 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:36.1 occ:1.00 F1 A:OZB401 0.0 36.1 1.0 C18 A:OZB401 1.4 29.4 1.0 C17 A:OZB401 2.4 25.8 1.0 C19 A:OZB401 2.5 27.8 1.0 C20 A:OZB401 2.5 25.6 1.0 O3 A:OZB401 2.7 29.0 1.0 O A:THR190 2.8 35.7 1.0 NE2 A:GLN192 2.9 30.9 1.0 CG A:GLN192 3.5 36.2 1.0 CD A:GLN192 3.5 33.4 1.0 O A:HOH675 3.6 44.8 1.0 N5 A:OZB401 3.6 22.1 1.0 O A:ARG188 3.9 26.6 1.0 C A:THR190 3.9 35.7 1.0 N A:THR190 4.0 33.9 1.0 CE A:MET165 4.0 33.2 1.0 CB A:GLN192 4.1 39.1 1.0 N A:GLN192 4.2 42.5 1.0 OE1 A:GLN192 4.6 32.7 1.0 CA A:THR190 4.6 35.9 1.0 CA A:GLN192 4.6 43.7 1.0 O A:GLN192 4.7 50.2 1.0 CD2 A:LEU167 4.7 26.2 1.0 CA A:GLN189 4.7 28.2 1.0 C A:GLN189 4.8 31.6 1.0 C16 A:OZB401 4.8 20.0 1.0 C A:ALA191 4.9 42.8 1.0 N A:ALA191 5.0 38.6 1.0

X.Jiang, H.Su. Discovery of Oral Simnotrelvir, An Approved Sars-Cov-2 3C-Like Protease Inhibitor For the Treatment of Covid-19 To Be Published.