Chlorine in PDB 7dk1: Crystal Structure of Zinc Bound Sars-Cov-2 Main Protease

All present enzymatic activity of Crystal Structure of Zinc Bound Sars-Cov-2 Main Protease:
3.4.22.69;

The structure of Crystal Structure of Zinc Bound Sars-Cov-2 Main Protease, PDB code: 7dk1 was solved by K.S.Sonkar, L.Panchariya, S.Kuila, W.A.Khan, A.Arockiasamy, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	72.32 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.62, 102.2, 102.35, 90, 90, 90
R / Rfree (%)	19 / 20.9

The structure of Crystal Structure of Zinc Bound Sars-Cov-2 Main Protease also contains other interesting chemical elements:

Zinc

(Zn)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of Zinc Bound Sars-Cov-2 Main Protease (pdb code 7dk1). 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 Zinc Bound Sars-Cov-2 Main Protease, PDB code: 7dk1:

Chlorine binding site 1 out of 1 in the Crystal Structure of Zinc Bound Sars-Cov-2 Main Protease


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 Zinc Bound Sars-Cov-2 Main Protease within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:54.4 occ:1.00 OD2 B:ASP187 2.8 43.1 1.0 ND1 B:HIS164 2.9 32.2 1.0 ND1 B:HIS41 2.9 39.1 1.0 N B:HIS41 3.3 36.1 1.0 CB B:ASP187 3.4 39.9 1.0 CE1 B:HIS164 3.5 32.6 1.0 CG B:ASP187 3.5 41.8 1.0 CB B:HIS41 3.5 36.6 1.0 CG B:HIS41 3.6 37.8 1.0 N B:ARG40 3.7 33.0 1.0 CG B:ARG40 3.8 35.4 1.0 CB B:PRO39 3.8 31.8 1.0 O B:CYS85 3.9 30.5 1.0 CA B:HIS41 4.0 36.4 1.0 CE1 B:HIS41 4.0 39.5 1.0 CG B:HIS164 4.1 30.9 1.0 C B:PRO39 4.2 32.9 1.0 C B:ARG40 4.2 36.2 1.0 CA B:PRO39 4.3 31.8 1.0 CA B:ARG40 4.3 34.4 1.0 OH B:TYR54 4.5 47.1 1.0 CB B:CYS85 4.5 31.4 1.0 CB B:HIS164 4.6 28.4 1.0 CB B:ARG40 4.6 34.4 1.0 OD1 B:ASP187 4.7 41.7 1.0 NE2 B:HIS164 4.8 32.2 1.0 NE B:ARG40 4.8 36.8 1.0 CA B:ASP187 4.9 39.3 1.0 CD2 B:HIS41 4.9 38.6 1.0 CZ B:TYR54 4.9 46.2 1.0 C B:CYS85 4.9 31.1 1.0 CD B:ARG40 4.9 35.8 1.0 O B:PRO39 5.0 33.5 1.0

L.Panchariya, W.A.Khan, S.Kuila, K.S.Sonkar, S.Sahoo, A.Ghoshal, A.Kumar, D.P.Verma, A.Hasan, S.Das, J.K.Thakur, R.Halder, S.Sunil, A.Arockiasamy. ZINC2+ Ion Inhibits Sars-Cov-2 Main Protease and Viral Replication in Vitro Biorxiv 2021.
DOI: 10.1101/2021.06.15.448551