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

The structure of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) G15S Mutant in Complex with Inhibitor Ensitrelvir, PDB code: 8inx 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)	29.68 / 1.66
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	97.75, 83.137, 51.632, 90, 115.14, 90
R / Rfree (%)	19.7 / 22.1

The structure of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) G15S Mutant in Complex with Inhibitor Ensitrelvir also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) G15S Mutant in Complex with Inhibitor Ensitrelvir (pdb code 8inx). 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 Ensitrelvir, PDB code: 8inx:
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 Ensitrelvir


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 Ensitrelvir within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:41.0 occ:1.00 F28 A:7YY401 0.0 41.0 1.0 C27 A:7YY401 1.4 35.0 1.0 C26 A:7YY401 2.4 31.6 1.0 C29 A:7YY401 2.4 34.2 1.0 C25 A:7YY401 2.8 31.6 1.0 CA A:GLN189 3.2 42.9 1.0 CG A:GLN189 3.2 47.5 1.0 CB A:GLN189 3.2 45.2 1.0 O A:HOH603 3.2 47.7 1.0 O A:HOH629 3.5 47.0 1.0 C30 A:7YY401 3.6 38.4 1.0 C34 A:7YY401 3.6 35.0 1.0 O A:HOH556 3.7 36.5 1.0 NE2 A:GLN189 3.7 56.5 1.0 CD A:GLN189 3.8 53.5 1.0 N A:GLN189 3.9 41.1 1.0 O A:ARG188 3.9 42.9 1.0 C32 A:7YY401 4.1 33.4 1.0 C A:ARG188 4.2 43.9 1.0 N24 A:7YY401 4.2 30.9 1.0 C A:GLN189 4.3 48.5 1.0 O36 A:7YY401 4.6 32.7 1.0 CB A:MET165 4.6 34.1 1.0 NE2 A:HIS41 4.7 32.3 1.0 F31 A:7YY401 4.8 43.8 1.0 OE1 A:GLN189 4.8 51.6 1.0 N A:THR190 4.8 41.2 1.0 SD A:MET165 4.9 37.7 1.0 C35 A:7YY401 4.9 27.6 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 Ensitrelvir


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 Ensitrelvir within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:43.8 occ:1.00 F31 A:7YY401 0.0 43.8 1.0 C30 A:7YY401 1.4 38.4 1.0 C32 A:7YY401 2.4 33.4 1.0 C29 A:7YY401 2.4 34.2 1.0 F33 A:7YY401 2.7 34.8 1.0 CB A:ASP187 3.0 28.9 1.0 CA A:ASP187 3.0 26.6 1.0 C A:ASP187 3.2 33.9 1.0 ND1 A:HIS41 3.5 31.8 1.0 O A:ASP187 3.5 32.2 1.0 C27 A:7YY401 3.6 35.0 1.0 C34 A:7YY401 3.6 35.0 1.0 N A:ARG188 3.7 33.9 1.0 CG A:HIS41 3.8 33.3 1.0 CE1 A:HIS41 3.9 36.3 1.0 SD A:MET165 4.1 37.7 1.0 C26 A:7YY401 4.1 31.6 1.0 CB A:HIS41 4.2 30.9 1.0 CD2 A:HIS41 4.3 33.3 1.0 NE2 A:HIS41 4.4 32.3 1.0 O A:HOH622 4.4 29.9 1.0 CG A:ASP187 4.4 29.4 1.0 N A:ASP187 4.5 28.3 1.0 CA A:ARG188 4.5 43.9 1.0 OH A:TYR54 4.5 37.9 1.0 C A:ARG188 4.5 43.9 1.0 O A:ARG188 4.6 42.9 1.0 ND1 A:HIS164 4.6 31.6 1.0 CB A:HIS164 4.7 27.7 1.0 O A:VAL186 4.7 29.4 1.0 F28 A:7YY401 4.8 41.0 1.0 CG A:MET165 4.9 35.0 1.0 OD2 A:ASP187 5.0 28.4 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 Ensitrelvir


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 Ensitrelvir within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:34.8 occ:1.00 F33 A:7YY401 0.0 34.8 1.0 C32 A:7YY401 1.4 33.4 1.0 C30 A:7YY401 2.4 38.4 1.0 C34 A:7YY401 2.4 35.0 1.0 F31 A:7YY401 2.7 43.8 1.0 CB A:HIS41 3.4 30.9 1.0 O A:HIS164 3.4 33.0 1.0 SG A:CYS145 3.4 30.4 1.0 CG A:HIS41 3.5 33.3 1.0 C29 A:7YY401 3.6 34.2 1.0 C26 A:7YY401 3.7 31.6 1.0 CD2 A:HIS41 3.7 33.3 1.0 ND1 A:HIS164 3.8 31.6 1.0 CB A:HIS164 3.8 27.7 1.0 C A:HIS164 3.9 29.5 1.0 CA A:HIS164 4.0 28.6 1.0 C27 A:7YY401 4.1 35.0 1.0 O A:HOH622 4.1 29.9 1.0 ND1 A:HIS41 4.2 31.8 1.0 CG A:HIS164 4.3 31.8 1.0 CL2 A:7YY401 4.4 33.5 1.0 NE2 A:HIS41 4.5 32.3 1.0 CB A:PRO39 4.7 24.2 1.0 CE1 A:HIS41 4.7 36.3 1.0 CA A:HIS41 4.9 34.4 1.0 N A:MET165 4.9 29.1 1.0 CB A:ASP187 4.9 28.9 1.0 N24 A:7YY401 4.9 30.9 1.0 C25 A:7YY401 4.9 31.6 1.0 CE1 A:HIS164 5.0 28.6 1.0 CB A:CYS145 5.0 29.8 1.0

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