Fluorine in PDB 8dzc: Crystal Structure of the Sars-Cov-2 (Covid-19) Main Protease in Complex with Inhibitor 17

All present enzymatic activity of Crystal Structure of the Sars-Cov-2 (Covid-19) Main Protease in Complex with Inhibitor 17:
3.4.22.69;

The structure of Crystal Structure of the Sars-Cov-2 (Covid-19) Main Protease in Complex with Inhibitor 17, PDB code: 8dzc was solved by M.Sacco, Y.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.09 / 2.20
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	45.75, 53.29, 113.226, 90, 101.28, 90
R / Rfree (%)	21.5 / 24.5

The binding sites of Fluorine atom in the Crystal Structure of the Sars-Cov-2 (Covid-19) Main Protease in Complex with Inhibitor 17 (pdb code 8dzc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the Sars-Cov-2 (Covid-19) Main Protease in Complex with Inhibitor 17, PDB code: 8dzc:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Sars-Cov-2 (Covid-19) Main Protease in Complex with Inhibitor 17


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 the Sars-Cov-2 (Covid-19) Main Protease in Complex with Inhibitor 17 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:68.9 occ:1.00 F39 A:U76401 0.0 68.9 1.0 C38 A:U76401 1.4 70.8 1.0 C40 A:U76401 2.4 73.1 1.0 C37 A:U76401 2.4 66.7 1.0 C36 A:U76401 3.7 68.6 1.0 C41 A:U76401 3.7 75.5 1.0 CB A:PRO168 4.0 54.6 1.0 C43 A:U76401 4.2 72.0 1.0 CG A:PRO168 4.3 54.5 1.0 CA A:PRO168 4.8 53.8 1.0 F42 A:U76401 4.8 68.3 1.0 C35 A:U76401 5.0 76.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Sars-Cov-2 (Covid-19) Main Protease in Complex with Inhibitor 17


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Sars-Cov-2 (Covid-19) Main Protease in Complex with Inhibitor 17 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:68.3 occ:1.00 F42 A:U76401 0.0 68.3 1.0 C41 A:U76401 1.4 75.5 1.0 C43 A:U76401 2.4 72.0 1.0 C40 A:U76401 2.4 73.1 1.0 N A:PRO168 2.8 52.9 1.0 C A:LEU167 2.8 48.9 1.0 CA A:PRO168 3.0 53.8 1.0 O A:LEU167 3.2 48.5 1.0 O A:GLU166 3.2 28.4 1.0 CA A:LEU167 3.5 44.9 1.0 CD A:PRO168 3.5 50.5 1.0 C36 A:U76401 3.7 68.6 1.0 C38 A:U76401 3.7 70.8 1.0 C A:GLU166 3.8 34.1 1.0 CG A:PRO168 3.9 54.5 1.0 N A:LEU167 3.9 40.2 1.0 CB A:PRO168 3.9 54.6 1.0 C37 A:U76401 4.2 66.7 1.0 C A:PRO168 4.2 56.3 1.0 CG A:GLU166 4.6 42.3 1.0 C03 A:U76401 4.7 40.1 1.0 O A:PRO168 4.7 61.3 1.0 CB A:GLU166 4.8 36.2 1.0 F39 A:U76401 4.8 68.9 1.0 CB A:LEU167 4.9 43.5 1.0 C35 A:U76401 4.9 76.6 1.0 CA A:GLU166 5.0 33.3 1.0

L.Wang, C.Ma, M.D.Sacco, S.Xue, M.Mahmoud, L.Calcul, Y.Chen, J.Wang, J.Cai. Development of the Safe and Broad-Spectrum Aldehyde and Ketoamide Mpro Inhibitors Derived From the Constrained Alpha , Gamma-Aa Peptide Scaffold. Chemistry 00476 2023.
ISSN: ISSN 0947-6539
PubMed: 36920943
DOI: 10.1002/CHEM.202300476