Fluorine in PDB 8e68: Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- Fluorodimethyl Oxybenzene Inhibitor

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- Fluorodimethyl Oxybenzene Inhibitor:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- Fluorodimethyl Oxybenzene Inhibitor, PDB code: 8e68 was solved by S.Lovell, L.Liu, K.P.Battaile, M.J.Miller, W.C.Groutas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.02 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.551, 98.655, 59.513, 90, 108.34, 90
R / Rfree (%)	18.2 / 21.7

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- Fluorodimethyl Oxybenzene Inhibitor (pdb code 8e68). 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 Sars-Cov-2 3CL Protease in Complex with A P- Fluorodimethyl Oxybenzene Inhibitor, PDB code: 8e68:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- Fluorodimethyl Oxybenzene Inhibitor


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 in Complex with A P- Fluorodimethyl Oxybenzene Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:64.6 occ:0.50 F01 A:WGO401 0.0 64.6 0.5 F01 A:WGU402 0.1 64.6 0.5 C02 A:WGO401 1.4 56.6 0.5 C02 A:WGU402 1.4 56.6 0.5 C03 A:WGU402 2.4 50.8 0.5 C03 A:WGO401 2.4 50.8 0.5 C05 A:WGO401 2.4 51.0 0.5 C05 A:WGU402 2.4 51.0 0.5 O A:HOH565 2.6 32.0 1.0 O A:HOH659 2.7 44.4 1.0 C04 A:WGU402 3.6 52.7 0.5 C04 A:WGO401 3.6 52.6 0.5 C06 A:WGO401 3.6 52.2 0.5 C06 A:WGU402 3.7 52.2 0.5 N A:ALA191 3.8 34.0 1.0 CB A:ALA191 4.1 31.1 1.0 C07 A:WGO401 4.2 53.7 0.5 C07 A:WGU402 4.2 53.7 0.5 C A:THR190 4.4 31.1 1.0 CA A:THR190 4.4 28.8 1.0 CA A:ALA191 4.5 26.8 1.0 O A:GLN189 4.8 34.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P- Fluorodimethyl Oxybenzene Inhibitor


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 Sars-Cov-2 3CL Protease in Complex with A P- Fluorodimethyl Oxybenzene Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:64.6 occ:0.50 F01 A:WGU402 0.0 64.6 0.5 F01 A:WGO401 0.1 64.6 0.5 C02 A:WGO401 1.3 56.6 0.5 C02 A:WGU402 1.4 56.6 0.5 C05 A:WGO401 2.3 51.0 0.5 C03 A:WGU402 2.4 50.8 0.5 C05 A:WGU402 2.4 51.0 0.5 C03 A:WGO401 2.4 50.8 0.5 O A:HOH565 2.6 32.0 1.0 O A:HOH659 2.7 44.4 1.0 C06 A:WGO401 3.6 52.2 0.5 C04 A:WGU402 3.6 52.7 0.5 C04 A:WGO401 3.6 52.6 0.5 C06 A:WGU402 3.6 52.2 0.5 N A:ALA191 3.8 34.0 1.0 CB A:ALA191 4.1 31.1 1.0 C07 A:WGO401 4.1 53.7 0.5 C07 A:WGU402 4.2 53.7 0.5 C A:THR190 4.4 31.1 1.0 CA A:ALA191 4.5 26.8 1.0 CA A:THR190 4.5 28.8 1.0 O A:GLN189 4.8 34.7 1.0

S.Lovell, W.C.Groutas. Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A P-Fluorodimethyl Oxybenzene Inhibitor To Be Published.