Fluorine in PDB 8inw: Crystal Structure of Sars-Cov-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor Nirmatrelvir

The structure of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor Nirmatrelvir, PDB code: 8inw was solved by M.Lin, X.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.79 / 2.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	45.627, 64.033, 105.14, 90, 90, 90
R / Rfree (%)	19.9 / 24.4

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor Nirmatrelvir (pdb code 8inw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor Nirmatrelvir, PDB code: 8inw:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor Nirmatrelvir


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 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor Nirmatrelvir within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:43.1 occ:1.00 F1 A:4WI401 0.0 43.1 1.0 C22 A:4WI401 1.4 35.2 1.0 F2 A:4WI401 2.2 40.2 1.0 F3 A:4WI401 2.2 41.5 1.0 C21 A:4WI401 2.4 34.6 1.0 O A:HOH506 2.9 39.2 1.0 N4 A:4WI401 3.1 29.9 1.0 O4 A:4WI401 3.2 33.0 1.0 O A:GLU166 3.5 31.0 1.0 O A:GLN192 3.8 40.4 1.0 CD A:PRO168 3.8 31.5 1.0 O A:THR190 4.0 38.7 1.0 CD2 A:LEU167 4.2 30.7 1.0 CA A:LEU167 4.2 31.2 1.0 N A:GLN192 4.4 35.5 1.0 C14 A:4WI401 4.5 26.2 1.0 CG A:PRO168 4.6 33.8 1.0 C A:GLU166 4.6 30.4 1.0 N A:PRO168 4.6 33.6 1.0 CB A:GLN192 4.6 34.5 1.0 C17 A:4WI401 4.7 24.1 1.0 C A:GLN192 4.7 35.8 1.0 C A:LEU167 4.8 33.3 1.0 CA A:GLN192 4.8 37.0 1.0 N A:LEU167 4.9 28.9 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor Nirmatrelvir


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 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor Nirmatrelvir within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:40.2 occ:1.00 F2 A:4WI401 0.0 40.2 1.0 C22 A:4WI401 1.4 35.2 1.0 F3 A:4WI401 2.2 41.5 1.0 F1 A:4WI401 2.2 43.1 1.0 C21 A:4WI401 2.4 34.6 1.0 O A:GLU166 2.8 31.0 1.0 N4 A:4WI401 2.9 29.9 1.0 CD2 A:LEU167 3.2 30.7 1.0 O4 A:4WI401 3.4 33.0 1.0 SD A:MET165 3.5 48.1 1.0 C A:GLU166 3.7 30.4 1.0 CG A:LEU167 3.9 32.1 1.0 CA A:LEU167 3.9 31.2 1.0 N A:LEU167 4.1 28.9 1.0 CG A:MET165 4.2 29.4 1.0 C14 A:4WI401 4.3 26.2 1.0 CB A:LEU167 4.5 30.2 1.0 CB A:MET165 4.5 29.6 1.0 CB A:GLN192 4.5 34.5 1.0 N A:GLU166 4.6 30.9 1.0 O3 A:4WI401 4.6 27.5 1.0 C13 A:4WI401 4.7 27.9 1.0 CE A:MET165 4.7 33.7 1.0 NE2 A:GLN192 4.7 36.2 1.0 O A:HOH506 4.7 39.2 1.0 O A:GLN192 4.8 40.4 1.0 CA A:GLU166 4.8 29.7 1.0 O A:THR190 4.9 38.7 1.0 CD A:GLN192 4.9 34.2 1.0 CD A:PRO168 4.9 31.5 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor Nirmatrelvir


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor Nirmatrelvir within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:41.5 occ:1.00 F3 A:4WI401 0.0 41.5 1.0 C22 A:4WI401 1.4 35.2 1.0 F2 A:4WI401 2.2 40.2 1.0 F1 A:4WI401 2.2 43.1 1.0 C21 A:4WI401 2.4 34.6 1.0 O4 A:4WI401 2.6 33.0 1.0 O A:THR190 2.7 38.7 1.0 NE2 A:GLN192 3.4 36.2 1.0 CB A:GLN192 3.5 34.5 1.0 O A:HOH506 3.7 39.2 1.0 N4 A:4WI401 3.7 29.9 1.0 CG A:GLN192 3.7 33.1 1.0 CD A:GLN192 3.8 34.2 1.0 N A:GLN192 3.8 35.5 1.0 C A:THR190 3.9 35.4 1.0 O A:ARG188 4.0 28.2 1.0 N A:THR190 4.2 32.4 1.0 CA A:GLN192 4.2 37.0 1.0 O A:GLN192 4.4 40.4 1.0 CD2 A:LEU167 4.4 30.7 1.0 SD A:MET165 4.5 48.1 1.0 C A:ALA191 4.6 42.1 1.0 OE1 A:GLN192 4.6 38.3 1.0 CA A:THR190 4.7 38.8 1.0 C A:GLN192 4.7 35.8 1.0 O A:GLU166 4.8 31.0 1.0 N A:ALA191 4.9 37.7 1.0 C14 A:4WI401 4.9 26.2 1.0 CA A:ALA191 4.9 37.8 1.0 CA A:GLN189 5.0 33.8 1.0

M.Lin, X.Liu. Crystal Structure of Sars-Cov-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor Nirmatrelvir To Be Published.