Fluorine in PDB 6m0k: The Crystal Structure of Covid-19 Main Protease in Complex with An Inhibitor 11B

The structure of The Crystal Structure of Covid-19 Main Protease in Complex with An Inhibitor 11B, PDB code: 6m0k was solved by B.Zhang, Y.Zhao, Z.Jin, X.Liu, H.Yang, H.Liu, Z.Rao, H.Jiang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.45 / 1.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	98.152, 81.701, 51.669, 90.00, 114.69, 90.00
R / Rfree (%)	18 / 19.3

The binding sites of Fluorine atom in the The Crystal Structure of Covid-19 Main Protease in Complex with An Inhibitor 11B (pdb code 6m0k). 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 Crystal Structure of Covid-19 Main Protease in Complex with An Inhibitor 11B, PDB code: 6m0k:

Fluorine binding site 1 out of 1 in the The Crystal Structure of Covid-19 Main Protease in Complex with An Inhibitor 11B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Crystal Structure of Covid-19 Main Protease in Complex with An Inhibitor 11B within 5.0Å range: probe atom residue distance (Å) B Occ D:F2 b:66.0 occ:1.00 FAK D:N0A2 0.0 66.0 1.0 CAG D:N0A2 1.4 61.4 1.0 CAH D:N0A2 2.4 60.1 1.0 CD1 D:N0A2 2.4 56.5 1.0 OE1 A:GLN189 3.0 54.0 1.0 CA A:GLN189 3.1 42.4 1.0 N A:GLN189 3.1 39.8 1.0 C A:ARG188 3.2 37.9 1.0 O A:ARG188 3.4 37.2 1.0 C1 A:DMS402 3.4 79.7 1.0 CB A:GLN189 3.4 44.2 1.0 CG D:N0A2 3.6 48.6 1.0 CAI D:N0A2 3.6 57.6 1.0 CD A:GLN189 3.7 53.0 1.0 CA A:ARG188 4.0 36.1 1.0 O D:HOH102 4.1 43.0 1.0 CD2 D:N0A2 4.1 53.6 1.0 O A:DMS402 4.2 77.6 1.0 CG A:GLN189 4.2 49.6 1.0 CB A:MET49 4.2 48.1 1.0 S A:DMS402 4.2 79.5 1.0 N A:ARG188 4.4 33.9 1.0 C A:GLN189 4.5 40.9 1.0 NE2 A:GLN189 4.6 55.4 1.0 CE A:MET49 4.6 39.7 1.0 CG A:MET49 4.7 46.0 1.0 O A:MET49 4.8 49.9 1.0 N A:THR190 4.8 42.5 1.0 N D:N0A2 4.9 34.9 1.0 CB D:N0A2 4.9 36.7 1.0 C07 D:ICB1 4.9 50.2 1.0

B.Zhang, Y.Zhao, Z.Jin, X.Liu, H.Yang, H.Liu, Z.Rao, H.Jiang. Structure-Based Design of Antiviral Drug Candidates Targeting the Sars-Cov-2 Main Protease. Science 2020.
ISSN: ESSN 1095-9203
DOI: 10.1126/SCIENCE.ABB4489