Chlorine in PDB 7set: Sars-Cov-2 Main Protease (Mpro) in Complex with ML1000

All present enzymatic activity of Sars-Cov-2 Main Protease (Mpro) in Complex with ML1000:
3.4.22.69;

The structure of Sars-Cov-2 Main Protease (Mpro) in Complex with ML1000, PDB code: 7set 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)	36.91 / 1.70
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	45.401, 63.26, 104.857, 90, 90, 90
R / Rfree (%)	16.7 / 20.6

The binding sites of Chlorine atom in the Sars-Cov-2 Main Protease (Mpro) in Complex with ML1000 (pdb code 7set). 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 ML1000, PDB code: 7set:

Chlorine binding site 1 out of 1 in the Sars-Cov-2 Main Protease (Mpro) in Complex with ML1000


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 ML1000 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:42.4 occ:0.50 OG A:SER284 3.4 26.6 0.5 N A:ALA285 3.5 24.2 1.0 N A:LEU286 4.1 22.5 1.0 CA A:SER284 4.2 23.3 0.5 CB A:ALA285 4.2 26.2 1.0 CA A:SER284 4.3 24.1 0.5 CB A:SER284 4.3 24.0 0.5 CA A:ALA285 4.3 24.9 1.0 C A:SER284 4.3 24.2 0.5 CG A:LEU286 4.4 30.4 1.0 C A:SER284 4.4 24.9 0.5 CB A:SER284 4.6 25.8 0.5 C A:ALA285 4.6 25.1 1.0 CB A:LEU286 4.6 27.2 1.0 CD1 A:LEU286 4.6 32.6 1.0 OG A:SER284 4.8 28.0 0.5 CA A:LEU286 5.0 23.6 1.0

M.Westberg, Y.Su, X.Zou, A.Rustagi, A.Beck, L.Ning, D.Fernandez, C.Blish, M.Z.Lin. Covalent Adduct Between CYS145 of the SARSCOV2 Main Protease and the Ketoamide-Based Peptidomimetic ML1000 To Be Published.