Fluorine in PDB 8u9m: Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI95

All present enzymatic activity of Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI95:
3.4.22.69;

The structure of Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI95, PDB code: 8u9m was solved by L.R.Blankenship, W.R.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.28 / 1.85
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	52.061, 80.869, 90.689, 90, 96.66, 90
R / Rfree (%)	21.7 / 24

The binding sites of Fluorine atom in the Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI95 (pdb code 8u9m). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI95, PDB code: 8u9m:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI95


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI95 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:44.0 occ:1.00 F30 A:VZT401 0.0 44.0 1.0 C6 A:VZT401 1.3 37.2 1.0 C5 A:VZT401 2.3 34.8 1.0 C7 A:VZT401 2.4 32.6 1.0 C4 A:VZT401 3.6 35.4 1.0 C9 A:VZT401 3.7 32.1 1.0 C22 A:VZT401 3.7 25.1 1.0 C3 A:VZT401 4.1 33.9 1.0 O A:HOH633 4.5 28.1 1.0 OE2 A:GLU166 4.5 26.0 1.0 N23 A:VZT401 4.7 23.6 1.0 O A:HOH713 4.8 40.2 1.0 C21 A:VZT401 4.8 24.5 1.0 CD A:GLU166 4.9 24.3 1.0

Fluorine binding site 2 out of 2 in the Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI95


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI95 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:48.9 occ:1.00 F31 A:VZT401 0.0 48.9 1.0 C27 A:VZT401 1.3 44.1 1.0 C28 A:VZT401 2.4 41.1 1.0 C26 A:VZT401 2.4 42.8 1.0 C29 A:VZT401 3.6 40.2 1.0 C11 A:VZT401 3.6 39.6 1.0 O A:THR190 4.1 41.1 1.0 C A:THR190 4.1 36.5 1.0 C10 A:VZT401 4.1 38.5 1.0 N A:ALA191 4.4 40.1 1.0 CA A:ALA191 4.6 40.9 1.0 CA A:THR190 4.7 41.2 1.0 CG A:PRO168 4.9 30.6 1.0 N A:THR190 4.9 41.8 1.0

L.R.Blankenship, B.Sankaran, W.R.Liu. Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitors To Be Published.