Chlorine in PDB 7gro: Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-11

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-11:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-11, PDB code: 7gro was solved by C.-Y.Huang, A.Metz, M.Sharpe, A.Sweeney, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.68 / 1.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.62, 99.49, 103.93, 90, 90, 90
R / Rfree (%)	19.2 / 23.2

The structure of Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-11 also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Sodium	(Na)	2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-11 (pdb code 7gro). 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 Sars-Cov-2 Main Protease in Complex with Cpd-11, PDB code: 7gro:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-11


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 Sars-Cov-2 Main Protease in Complex with Cpd-11 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:32.0 occ:1.00 N B:ALA285 3.2 19.3 1.0 N A:ALA285 3.4 19.5 1.0 OG A:SER284 3.5 29.1 1.0 N A:LEU286 3.8 19.3 1.0 N B:LEU286 3.8 17.8 1.0 CA B:ALA285 3.9 16.9 1.0 CA B:SER284 4.0 15.4 1.0 CB B:ALA285 4.0 20.3 1.0 CG A:LEU286 4.0 23.3 1.0 C B:SER284 4.1 17.9 1.0 CB B:SER284 4.1 19.7 1.0 CB A:LEU286 4.1 26.6 1.0 CA A:SER284 4.1 23.7 1.0 C B:ALA285 4.1 19.7 1.0 CA A:ALA285 4.2 19.9 1.0 CG B:LEU286 4.2 29.1 1.0 C A:SER284 4.2 23.8 1.0 CD1 A:LEU286 4.3 28.9 1.0 CB A:ALA285 4.3 27.4 1.0 C A:ALA285 4.3 23.1 1.0 CB A:SER284 4.3 22.9 1.0 CB B:LEU286 4.4 20.3 1.0 CA A:LEU286 4.6 20.1 1.0 CD1 B:LEU286 4.6 28.6 1.0 CA B:LEU286 4.7 18.9 1.0 O B:HOH624 4.9 49.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with Cpd-11


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 Sars-Cov-2 Main Protease in Complex with Cpd-11 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl509 b:17.2 occ:1.00 N B:GLN107 3.2 17.6 1.0 NE2 B:GLN110 3.2 17.5 1.0 CA B:ILE106 3.7 15.3 1.0 CB B:GLN110 3.8 13.7 1.0 CG B:GLN110 3.9 14.9 1.0 CB B:ILE106 3.9 18.8 1.0 CB B:GLN107 3.9 22.1 1.0 C B:ILE106 4.0 17.7 1.0 CD B:GLN110 4.1 20.4 1.0 CG B:GLN107 4.1 19.9 1.0 CA B:GLN107 4.1 14.1 1.0 CG2 B:ILE106 4.2 15.8 1.0 O B:HOH818 4.3 43.2 1.0 O B:GLN107 4.5 15.6 1.0 O B:ARG105 4.8 19.1 1.0 C B:GLN107 4.8 15.0 1.0 O B:HOH852 4.8 30.3 1.0 N B:ILE106 5.0 14.4 1.0

C.Y.Huang, A.Metz, R.Lange, N.Artico, C.Potot, J.Hazemann, M.Muller, M.Dos Santos, A.Chambovey, D.Ritz, D.Eris, S.Meyer, G.Bourquin, M.Sharpe, A.Mac Sweeney. Fragment-Based Screening Targeting An Open Form of the Sars-Cov-2 Main Protease Binding Pocket. Acta Crystallogr D Struct V. 80 123 2024BIOL.
ISSN: ISSN 2059-7983
PubMed: 38289714
DOI: 10.1107/S2059798324000329