Chlorine in PDB 8iny: Crystal Structure of Sars-Cov-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor Ensitrelvir

The structure of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor Ensitrelvir, PDB code: 8iny 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)	29.30 / 1.59
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	96.351, 82.076, 51.476, 90, 114.7, 90
R / Rfree (%)	19.1 / 21.5

The structure of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor Ensitrelvir also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor Ensitrelvir (pdb code 8iny). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Sars-Cov-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor Ensitrelvir, PDB code: 8iny:

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Sars-Cov-2 Main Protease (Mpro) K90R Mutant in Complex with Inhibitor Ensitrelvir within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:28.1 occ:1.00 CL2 A:7YY401 0.0 28.1 1.0 C22 A:7YY401 1.8 25.8 1.0 C21 A:7YY401 2.5 28.6 1.0 C13 A:7YY401 2.9 29.9 1.0 N10 A:7YY401 3.2 28.3 1.0 N12 A:7YY401 3.2 28.2 1.0 C11 A:7YY401 3.3 25.8 1.0 SG A:CYS145 3.5 25.5 1.0 CB A:CYS145 3.5 20.6 1.0 CD2 A:HIS41 3.7 29.2 1.0 C20 A:7YY401 3.9 33.5 1.0 CD2 A:LEU27 3.9 31.4 1.0 C34 A:7YY401 4.1 26.3 1.0 C08 A:7YY401 4.1 28.4 1.0 C14 A:7YY401 4.1 33.7 1.0 N24 A:7YY401 4.3 26.4 1.0 F33 A:7YY401 4.5 28.4 1.0 CB A:LEU27 4.5 26.0 1.0 C15 A:7YY401 4.5 31.7 1.0 CG A:HIS41 4.6 26.6 1.0 O09 A:7YY401 4.6 29.3 1.0 O A:THR26 4.7 29.9 1.0 C32 A:7YY401 4.7 26.9 1.0 O A:HOH593 4.7 36.6 1.0 NE2 A:HIS41 4.7 28.3 1.0 CB A:HIS41 4.8 27.6 1.0 CG A:LEU27 4.9 25.2 1.0 C26 A:7YY401 4.9 25.2 1.0 N07 A:7YY401 5.0 27.9 1.0 CG2 A:THR25 5.0 35.4 1.0

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