Fluorine in PDB 8i4s: The Complex Structure of Sars-Cov-2 Mpro with D8

The structure of The Complex Structure of Sars-Cov-2 Mpro with D8, PDB code: 8i4s was solved by M.Lu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.41 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	98.364, 81.332, 51.675, 90, 114.74, 90
R / Rfree (%)	18.6 / 22.4

The binding sites of Fluorine atom in the The Complex Structure of Sars-Cov-2 Mpro with D8 (pdb code 8i4s). 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 The Complex Structure of Sars-Cov-2 Mpro with D8, PDB code: 8i4s:

Fluorine binding site 1 out of 1 in the The Complex Structure of Sars-Cov-2 Mpro with D8


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Complex Structure of Sars-Cov-2 Mpro with D8 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:47.3 occ:1.00 F25 A:OU3401 0.0 47.3 1.0 C22 A:OU3401 1.4 43.5 1.0 C23 A:OU3401 2.4 41.2 1.0 C21 A:OU3401 2.4 45.3 1.0 C26 A:OU3401 2.9 49.3 1.0 N A:GLN189 2.9 43.1 1.0 C A:ARG188 3.0 42.7 1.0 CA A:GLN189 3.1 39.4 1.0 O A:ARG188 3.3 38.0 1.0 OE1 A:GLN189 3.5 39.4 1.0 C24 A:OU3401 3.6 37.2 1.0 CB A:GLN189 3.6 41.9 1.0 C20 A:OU3401 3.7 43.6 1.0 CA A:ARG188 3.7 36.0 1.0 N A:ARG188 4.1 32.1 1.0 C19 A:OU3401 4.1 38.6 1.0 CE A:MET49 4.1 40.9 1.0 CB A:MET49 4.2 47.3 1.0 CD A:GLN189 4.2 48.7 1.0 C A:GLN189 4.4 40.5 1.0 O A:HOH615 4.5 39.5 1.0 CG A:GLN189 4.5 43.2 1.0 CG A:MET49 4.6 44.8 1.0 N A:THR190 4.8 32.5 1.0 C A:ASP187 4.8 34.0 1.0 O A:MET49 4.8 42.6 1.0

K.Zhang, T.Wang, M.Li, M.Liu, H.Tang, L.Wang, K.Ye, J.Yang, S.Jiang, Y.Xiao, Y.Xie, M.Lu, X.Zhang. Discovery of Quinazolin-4-One-Based Non-Covalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease (Sars-Cov-2 M Pro ). Eur.J.Med.Chem. V. 257 15487 2023.
ISSN: ISSN 0223-5234
PubMed: 37257212
DOI: 10.1016/J.EJMECH.2023.115487