Fluorine in PDB 7faz: Crystal Structure of the Sars-Cov-2 Main Protease in Complex with Y180

All present enzymatic activity of Crystal Structure of the Sars-Cov-2 Main Protease in Complex with Y180:
3.4.22.69;

The structure of Crystal Structure of the Sars-Cov-2 Main Protease in Complex with Y180, PDB code: 7faz was solved by R.Zeng, B.X.Quan, X.L.Liu, J.Lei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.90 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.614, 97.956, 101.593, 90, 90, 90
R / Rfree (%)	19 / 24.3

The structure of Crystal Structure of the Sars-Cov-2 Main Protease in Complex with Y180 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of the Sars-Cov-2 Main Protease in Complex with Y180 (pdb code 7faz). 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 Main Protease in Complex with Y180, PDB code: 7faz:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Sars-Cov-2 Main Protease in Complex with Y180


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 Main Protease in Complex with Y180 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:43.2 occ:1.00 F01 A:2RI401 0.0 43.2 1.0 C02 A:2RI401 1.4 43.1 1.0 C03 A:2RI401 2.4 40.2 1.0 C38 A:2RI401 2.4 42.4 1.0 C A:ARG188 2.9 31.5 1.0 O A:ARG188 3.0 36.5 1.0 N A:GLN189 3.0 37.7 1.0 CA A:GLN189 3.1 35.8 1.0 CB A:GLN189 3.2 37.1 1.0 C22 A:2RI401 3.4 37.7 1.0 C27 A:2RI401 3.4 32.6 1.0 CG A:GLN189 3.6 48.9 1.0 C04 A:2RI401 3.6 38.7 1.0 C37 A:2RI401 3.7 35.9 1.0 C23 A:2RI401 3.7 33.7 1.0 C26 A:2RI401 3.8 37.6 1.0 CA A:ARG188 3.9 32.4 1.0 O21 A:2RI401 3.9 35.7 1.0 C24 A:2RI401 4.0 40.6 1.0 C25 A:2RI401 4.0 38.2 1.0 C05 A:2RI401 4.1 38.1 1.0 N A:ARG188 4.2 27.6 1.0 C28 A:2RI401 4.3 38.4 1.0 C20 A:2RI401 4.4 35.7 1.0 O A:MET49 4.5 35.9 1.0 C A:GLN189 4.5 38.0 1.0 O A:HOH542 4.5 40.5 1.0 CD A:GLN189 4.6 54.5 1.0 CE A:MET49 4.6 59.6 1.0 SD A:MET165 4.9 41.0 1.0 C A:ASP187 5.0 26.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Sars-Cov-2 Main Protease in Complex with Y180


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 Main Protease in Complex with Y180 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:62.5 occ:1.00 F01 B:2RI401 0.0 62.5 1.0 C02 B:2RI401 1.4 52.0 1.0 C38 B:2RI401 2.4 46.5 1.0 C03 B:2RI401 2.4 51.5 1.0 N B:GLN189 3.0 61.8 1.0 CA B:GLN189 3.2 60.8 1.0 C B:ARG188 3.3 57.2 1.0 C22 B:2RI401 3.4 54.0 1.0 C27 B:2RI401 3.4 53.9 1.0 C23 B:2RI401 3.4 51.9 1.0 CB B:GLN189 3.4 67.3 1.0 C26 B:2RI401 3.5 51.7 1.0 C24 B:2RI401 3.6 55.1 1.0 C25 B:2RI401 3.6 50.7 1.0 C37 B:2RI401 3.6 49.9 1.0 C04 B:2RI401 3.6 55.8 1.0 O B:ARG188 3.7 52.6 1.0 O21 B:2RI401 4.0 54.6 1.0 CA B:ARG188 4.1 46.4 1.0 C05 B:2RI401 4.1 51.0 1.0 C28 B:2RI401 4.2 48.8 1.0 CG B:GLN189 4.3 72.7 1.0 CB B:MET49 4.4 30.0 1.0 C20 B:2RI401 4.5 51.6 1.0 CG B:MET49 4.5 30.0 1.0 SD B:MET49 4.6 30.0 1.0 N B:ARG188 4.7 48.7 1.0 C B:GLN189 4.7 61.5 1.0 O B:MET49 4.8 66.6 1.0 O B:HOH625 4.9 60.2 1.0 CA B:MET49 5.0 72.4 1.0

R.Zeng, B.X.Quan, X.L.Liu, J.Lei. Crystal Structure of the Sars-Cov-2 Main Protease in Complex with Y180 To Be Published.