Fluorine in PDB 8inu: Crystal Structure of Sars-Cov-2 Main Protease (Mpro) G15S Mutant in Complex with Inhibitor Nirmatrelvir

The structure of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) G15S Mutant in Complex with Inhibitor Nirmatrelvir, PDB code: 8inu 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)	27.88 / 1.69
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	45.604, 63.769, 105.672, 90, 90, 90
R / Rfree (%)	18.9 / 21.4

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) G15S Mutant in Complex with Inhibitor Nirmatrelvir (pdb code 8inu). 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) G15S Mutant in Complex with Inhibitor Nirmatrelvir, PDB code: 8inu:
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) G15S 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) G15S Mutant in Complex with Inhibitor Nirmatrelvir within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:40.4 occ:1.00 F1 A:4WI401 0.0 40.4 1.0 C22 A:4WI401 1.4 29.2 1.0 F2 A:4WI401 2.2 33.9 1.0 F3 A:4WI401 2.2 30.9 1.0 C21 A:4WI401 2.4 24.1 1.0 O A:HOH598 2.8 36.8 1.0 O A:HOH782 2.9 44.4 1.0 O4 A:4WI401 2.9 28.1 1.0 O A:THR190 3.4 25.3 1.0 N4 A:4WI401 3.4 16.6 1.0 O A:HOH668 3.6 35.8 1.0 N A:GLN192 3.7 30.6 1.0 O A:HOH713 4.0 28.2 1.0 O A:GLN192 4.0 27.7 1.0 C A:THR190 4.2 28.2 1.0 O A:GLU166 4.3 19.3 1.0 CA A:ALA191 4.3 31.3 1.0 CB A:GLN192 4.4 25.9 1.0 CD A:PRO168 4.4 25.9 1.0 C A:ALA191 4.5 28.0 1.0 CA A:GLN192 4.5 28.5 1.0 CD2 A:LEU167 4.7 25.1 1.0 N A:ALA191 4.7 26.5 1.0 C A:GLN192 4.7 29.4 1.0 C14 A:4WI401 4.7 17.4 1.0 C17 A:4WI401 4.8 17.9 1.0 CG A:GLN192 4.9 26.2 1.0 CA A:LEU167 5.0 21.5 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) G15S 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) G15S Mutant in Complex with Inhibitor Nirmatrelvir within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:33.9 occ:1.00 F2 A:4WI401 0.0 33.9 1.0 C22 A:4WI401 1.4 29.2 1.0 F3 A:4WI401 2.2 30.9 1.0 F1 A:4WI401 2.2 40.4 1.0 C21 A:4WI401 2.4 24.1 1.0 O A:GLU166 2.6 19.3 1.0 N4 A:4WI401 2.7 16.6 1.0 CD2 A:LEU167 3.3 25.1 1.0 O4 A:4WI401 3.5 28.1 1.0 C A:GLU166 3.5 18.0 1.0 O A:HOH668 3.6 35.8 1.0 CA A:LEU167 3.7 21.5 1.0 N A:LEU167 4.0 18.2 1.0 CG A:LEU167 4.0 20.4 1.0 C14 A:4WI401 4.1 17.4 1.0 CB A:LEU167 4.3 20.9 1.0 CD A:PRO168 4.5 25.9 1.0 O A:HOH598 4.5 36.8 1.0 O A:HOH782 4.6 44.4 1.0 CB A:GLN192 4.6 25.9 1.0 O A:GLN192 4.6 27.7 1.0 N A:GLU166 4.7 16.3 1.0 C13 A:4WI401 4.7 17.4 1.0 C A:LEU167 4.7 25.9 1.0 CA A:GLU166 4.8 16.0 1.0 O3 A:4WI401 4.8 17.9 1.0 SD A:MET165 4.8 27.7 1.0 O A:THR190 4.8 25.3 1.0 CG A:MET165 4.9 19.4 1.0 CB A:MET165 5.0 17.6 1.0 NE2 A:GLN192 5.0 23.7 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) G15S 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) G15S Mutant in Complex with Inhibitor Nirmatrelvir within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:30.9 occ:1.00 F3 A:4WI401 0.0 30.9 1.0 C22 A:4WI401 1.4 29.2 1.0 F2 A:4WI401 2.2 33.9 1.0 F1 A:4WI401 2.2 40.4 1.0 C21 A:4WI401 2.4 24.1 1.0 O4 A:4WI401 2.8 28.1 1.0 O A:THR190 2.9 25.3 1.0 NE2 A:GLN192 3.1 23.7 1.0 N4 A:4WI401 3.5 16.6 1.0 CD A:GLN192 3.6 23.3 1.0 CB A:GLN192 3.7 25.9 1.0 CG A:GLN192 3.7 26.2 1.0 O A:ARG188 3.8 20.1 1.0 C A:THR190 4.1 28.2 1.0 N A:GLN192 4.2 30.6 1.0 N A:THR190 4.3 21.7 1.0 CD2 A:LEU167 4.4 25.1 1.0 CA A:GLN192 4.5 28.5 1.0 OE1 A:GLN192 4.6 26.4 1.0 O A:HOH598 4.7 36.8 1.0 C14 A:4WI401 4.7 17.4 1.0 O A:GLU166 4.7 19.3 1.0 SD A:MET165 4.7 27.7 1.0 C A:ALA191 4.8 28.0 1.0 CA A:THR190 4.9 27.1 1.0 O A:GLN192 4.9 27.7 1.0 C A:ARG188 4.9 17.6 1.0 O A:HOH713 5.0 28.2 1.0 CA A:GLN189 5.0 20.5 1.0

M.Lin, X.Liu. Crystal Structure of Sars-Cov-2 Main Protease (Mpro) G15S Mutant To Be Published.