Chlorine in PDB 8ezz: Sars-Cov-2 Main Protease (Mpro) in Complex with ML2006A2

All present enzymatic activity of Sars-Cov-2 Main Protease (Mpro) in Complex with ML2006A2:
3.4.22.69;

The structure of Sars-Cov-2 Main Protease (Mpro) in Complex with ML2006A2, PDB code: 8ezz was solved by M.Westberg, D.Fernandez, M.Z.Lin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.10 / 1.85
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	45.494, 63.18, 103.655, 90, 90, 90
R / Rfree (%)	19 / 25.4

The structure of Sars-Cov-2 Main Protease (Mpro) in Complex with ML2006A2 also contains other interesting chemical elements:

Fluorine

(F)

5 atoms

The binding sites of Chlorine atom in the Sars-Cov-2 Main Protease (Mpro) in Complex with ML2006A2 (pdb code 8ezz). 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 Sars-Cov-2 Main Protease (Mpro) in Complex with ML2006A2, PDB code: 8ezz:

Chlorine binding site 1 out of 1 in the Sars-Cov-2 Main Protease (Mpro) in Complex with ML2006A2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Sars-Cov-2 Main Protease (Mpro) in Complex with ML2006A2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:50.8 occ:0.50 N A:ALA285 3.6 39.1 1.0 OG A:SER284 3.7 70.5 1.0 N A:LEU286 4.1 37.1 1.0 CB A:ALA285 4.1 38.4 1.0 CG A:LEU286 4.3 46.4 1.0 CA A:ALA285 4.3 39.2 1.0 CA A:SER284 4.4 39.6 1.0 CD1 A:LEU286 4.4 45.8 1.0 C A:SER284 4.5 38.2 1.0 CB A:SER284 4.6 43.0 1.0 C A:ALA285 4.6 37.5 1.0 CB A:LEU286 4.6 41.5 1.0

M.Westberg, D.Fernandez, M.Z.Lin. Rational Design of A New Class of Protease Inhibitors For the Potential Treatment of Coronavirus Diseases To Be Published.