Bromine in PDB 8r11: Structure of Compound 7 Bound to Sars-Cov-2 Main Protease

All present enzymatic activity of Structure of Compound 7 Bound to Sars-Cov-2 Main Protease:
3.4.22.69;

The structure of Structure of Compound 7 Bound to Sars-Cov-2 Main Protease, PDB code: 8r11 was solved by A.Mac Sweeney, J.Hazemann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.02 / 1.31
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.088, 102.043, 104.658, 90, 90, 90
R / Rfree (%)	16.8 / 19.3

The structure of Structure of Compound 7 Bound to Sars-Cov-2 Main Protease also contains other interesting chemical elements:

Chlorine	(Cl)	5 atoms
Sodium	(Na)	1 atom

The binding sites of Bromine atom in the Structure of Compound 7 Bound to Sars-Cov-2 Main Protease (pdb code 8r11). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Structure of Compound 7 Bound to Sars-Cov-2 Main Protease, PDB code: 8r11:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Structure of Compound 7 Bound to Sars-Cov-2 Main Protease


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Compound 7 Bound to Sars-Cov-2 Main Protease within 5.0Å range: probe atom residue distance (Å) B Occ A:Br403 b:20.2 occ:0.80 N A:ALA285 3.5 16.5 1.0 N B:ALA285 3.6 19.6 1.0 OG B:SER284 3.7 23.2 1.0 OG A:SER284 3.8 21.4 1.0 N A:LEU286 3.9 17.3 1.0 N B:LEU286 4.1 17.5 1.0 CB A:ALA285 4.1 17.6 1.0 CG B:LEU286 4.2 21.5 1.0 CA A:ALA285 4.2 16.5 1.0 CA B:SER284 4.2 20.6 1.0 CG A:LEU286 4.2 21.3 1.0 CD1 B:LEU286 4.3 23.4 1.0 CD1 A:LEU286 4.4 24.1 1.0 CA A:SER284 4.4 16.9 1.0 C A:ALA285 4.4 16.7 1.0 CB B:ALA285 4.4 20.2 1.0 CB A:LEU286 4.4 19.7 1.0 C B:SER284 4.4 19.8 1.0 CA B:ALA285 4.4 19.6 1.0 C A:SER284 4.4 16.4 1.0 CB B:SER284 4.5 21.9 1.0 CB B:LEU286 4.5 19.2 1.0 C B:ALA285 4.6 19.3 1.0 CB A:SER284 4.6 18.4 1.0 CA A:LEU286 4.8 17.5 1.0 OE2 A:GLU288 4.9 19.1 0.4 CA B:LEU286 4.9 18.4 1.0

Bromine binding site 2 out of 2 in the Structure of Compound 7 Bound to Sars-Cov-2 Main Protease


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of Compound 7 Bound to Sars-Cov-2 Main Protease within 5.0Å range: probe atom residue distance (Å) B Occ A:Br404 b:15.9 occ:1.00 O A:HOH773 3.2 29.7 1.0 N A:GLN107 3.4 14.7 1.0 NE2 A:GLN110 3.4 15.0 1.0 CA A:ILE106 3.9 13.9 1.0 CG A:GLN110 3.9 13.1 1.0 CB A:GLN110 4.0 13.2 1.0 CB A:ILE106 4.0 13.8 1.0 CG A:GLN107 4.0 19.1 1.0 CB A:GLN107 4.1 17.0 1.0 C A:ILE106 4.1 14.2 1.0 O A:HOH533 4.2 24.0 1.0 CD A:GLN110 4.2 13.7 1.0 CG2 A:ILE106 4.3 13.9 1.0 CA A:GLN107 4.3 15.9 1.0 O A:GLN107 4.7 15.2 1.0 O A:HOH554 5.0 25.7 1.0 O A:ARG105 5.0 17.0 1.0

A.Mac Sweeney, J.Hazemann. Identification of Sars-Cov-2 Mpro Inhibitors Through Deep Reinforcement Learning For De Novo Drug Design and Computational Chemistry Approaches To Be Published.