Calcium in PDB 7sfi: Sars-Cov-2 Main Protease (Mpro) in Complex with ML104

All present enzymatic activity of Sars-Cov-2 Main Protease (Mpro) in Complex with ML104:
3.4.22.69;

The structure of Sars-Cov-2 Main Protease (Mpro) in Complex with ML104, PDB code: 7sfi 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)	35.24 / 1.95
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	45.49, 63.586, 105.64, 90, 90, 90
R / Rfree (%)	19.5 / 23.9

The structure of Sars-Cov-2 Main Protease (Mpro) in Complex with ML104 also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Fluorine	(F)	3 atoms

The binding sites of Calcium atom in the Sars-Cov-2 Main Protease (Mpro) in Complex with ML104 (pdb code 7sfi). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Sars-Cov-2 Main Protease (Mpro) in Complex with ML104, PDB code: 7sfi:

Calcium binding site 1 out of 1 in the Sars-Cov-2 Main Protease (Mpro) in Complex with ML104


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Sars-Cov-2 Main Protease (Mpro) in Complex with ML104 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca403 b:65.2 occ:1.00 NE2 A:HIS64 2.2 40.7 1.0 CD2 A:HIS64 3.1 42.1 1.0 CE1 A:HIS64 3.3 40.1 1.0 CG A:HIS64 4.3 41.6 1.0 ND1 A:HIS64 4.3 40.0 1.0 NH1 A:ARG76 4.8 49.4 1.0

M.Westberg, Y.Su, X.Zou, A.Rustagi, A.Beck, L.Ning, D.Fernandez, C.Blish, M.Z.Lin. Rational Design of A New Class of Protease Inhibitors For the Potential Treatment of Coronavirus Diseases To Be Published.