Chlorine in PDB 7l14: Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 26

All present enzymatic activity of Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 26:
3.4.22.69;

The structure of Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 26, PDB code: 7l14 was solved by M.G.Deshmukh, J.A.Ippolito, E.A.Stone, W.L.Jorgensen, K.S.Anderson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.54 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.111, 100.59, 104.02, 90, 90, 90
R / Rfree (%)	17.6 / 20.4

The binding sites of Chlorine atom in the Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 26 (pdb code 7l14). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 26, PDB code: 7l14:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 26


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 the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 26 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl400 b:18.3 occ:1.00 CL1 A:XFD400 0.0 18.3 1.0 C20 A:XFD400 1.8 16.9 1.0 C21 A:XFD400 2.7 16.2 1.0 C19 A:XFD400 2.8 13.0 1.0 C A:ASP187 3.4 15.3 1.0 O A:ASP187 3.4 12.7 1.0 CB A:HIS41 3.6 12.4 1.0 CE A:MET49 3.7 26.0 1.0 CG A:HIS41 3.8 10.6 1.0 N A:ARG188 3.8 12.5 1.0 CD2 A:HIS41 3.8 12.4 1.0 CA A:ASP187 3.8 10.4 1.0 CB A:ASP187 3.8 11.3 1.0 OH A:TYR54 3.9 11.5 1.0 CA A:ARG188 4.0 14.1 1.0 C22 A:XFD400 4.0 15.0 1.0 C18 A:XFD400 4.1 14.1 1.0 ND1 A:HIS41 4.6 14.6 1.0 C A:ARG188 4.6 17.6 1.0 C25 A:XFD400 4.6 15.5 1.0 NE2 A:HIS41 4.6 13.5 1.0 SD A:MET165 4.7 25.3 1.0 CG A:MET165 4.7 19.0 1.0 CG A:ASP187 5.0 13.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 26


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Sars-Cov-2(2019-Ncov) Main Protease in Complex with Compound 26 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl400 b:26.8 occ:1.00 CL1 B:XFD400 0.0 26.8 1.0 C20 B:XFD400 1.8 20.9 1.0 C21 B:XFD400 2.7 20.6 1.0 C19 B:XFD400 2.8 18.9 1.0 C B:ASP187 3.4 14.9 1.0 O B:ASP187 3.6 14.5 1.0 CA B:ASP187 3.7 12.7 1.0 CB B:HIS41 3.7 12.8 1.0 CB B:ASP187 3.7 11.9 1.0 N B:ARG188 3.7 14.5 1.0 CD2 B:HIS41 3.7 13.8 1.0 CG B:HIS41 3.8 11.3 1.0 SD B:MET49 3.8 44.4 1.0 C22 B:XFD400 4.0 21.3 1.0 CG B:MET49 4.1 25.5 1.0 C18 B:XFD400 4.1 15.4 1.0 OH B:TYR54 4.1 14.2 1.0 CA B:ARG188 4.2 16.5 1.0 C B:ARG188 4.5 18.4 1.0 C25 B:XFD400 4.6 16.0 1.0 NE2 B:HIS41 4.6 16.3 1.0 CG B:MET165 4.6 18.5 1.0 ND1 B:HIS41 4.6 15.2 1.0 SD B:MET165 4.7 29.1 1.0 N B:GLN189 4.7 18.0 1.0 CE B:MET49 4.8 26.2 1.0 CG B:ASP187 4.9 13.2 1.0 O B:ARG188 4.9 15.6 1.0 O B:HOH600 5.0 12.1 1.0

C.H.Zhang, E.A.Stone, M.Deshmukh, J.A.Ippolito, M.M.Ghahremanpour, J.Tirado-Rives, K.A.Spasov, S.Zhang, Y.Takeo, S.N.Kudalkar, Z.Liang, F.Isaacs, B.Lindenbach, S.J.Miller, K.S.Anderson, W.L.Jorgensen. Potent Noncovalent Inhibitors of the Main Protease of Sars-Cov-2 From Molecular Sculpting of the Drug Perampanel Guided By Free Energy Perturbation Calculations Acs Central Science 2021.
DOI: 10.1021/ACSCENTSCI.1C00039