Bromine in PDB 8r16: Structure of Compound 12 Bound to Sars-Cov-2 Main Protease

All present enzymatic activity of Structure of Compound 12 Bound to Sars-Cov-2 Main Protease:
3.4.22.69;

The structure of Structure of Compound 12 Bound to Sars-Cov-2 Main Protease, PDB code: 8r16 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)	19.03 / 1.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.01, 101.83, 105.04, 90, 90, 90
R / Rfree (%)	18.1 / 20.7

The structure of Structure of Compound 12 Bound to Sars-Cov-2 Main Protease also contains other interesting chemical elements:

Chlorine	(Cl)	8 atoms
Sodium	(Na)	1 atom

The binding sites of Bromine atom in the Structure of Compound 12 Bound to Sars-Cov-2 Main Protease (pdb code 8r16). 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 12 Bound to Sars-Cov-2 Main Protease, PDB code: 8r16:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Structure of Compound 12 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 12 Bound to Sars-Cov-2 Main Protease within 5.0Å range: probe atom residue distance (Å) B Occ A:Br405 b:17.2 occ:0.70 N A:ALA285 3.5 15.9 1.0 N B:ALA285 3.6 18.1 1.0 OG B:SER284 3.7 23.3 1.0 OG A:SER284 3.7 17.2 0.5 N A:LEU286 3.9 15.7 1.0 CB A:ALA285 4.1 17.2 1.0 N B:LEU286 4.1 17.9 1.0 CA B:SER284 4.1 19.7 1.0 CG B:LEU286 4.2 21.4 1.0 CA A:ALA285 4.2 16.0 1.0 CG A:LEU286 4.3 20.9 1.0 CD1 B:LEU286 4.3 23.1 1.0 CA A:SER284 4.4 16.2 0.5 CA A:SER284 4.4 16.2 0.5 C B:SER284 4.4 18.9 1.0 C A:SER284 4.4 16.3 1.0 C A:ALA285 4.4 16.6 1.0 CB B:SER284 4.4 21.1 1.0 CA B:ALA285 4.4 18.3 1.0 CB A:LEU286 4.4 18.4 1.0 CB B:ALA285 4.5 19.4 1.0 CD1 A:LEU286 4.5 23.4 1.0 CB B:LEU286 4.5 20.3 1.0 CB A:SER284 4.6 16.8 0.5 CB A:SER284 4.7 16.6 0.5 C B:ALA285 4.7 18.7 1.0 CA A:LEU286 4.8 16.6 1.0

Bromine binding site 2 out of 2 in the Structure of Compound 12 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 12 Bound to Sars-Cov-2 Main Protease within 5.0Å range: probe atom residue distance (Å) B Occ B:Br408 b:14.3 occ:1.00 N B:THR224 3.5 15.2 1.0 O B:THR224 3.9 19.6 1.0 CA B:PHE223 3.9 14.6 1.0 CD1 B:PHE223 4.0 15.1 1.0 CB B:PHE223 4.1 14.6 1.0 C B:PHE223 4.2 15.1 1.0 CG2 B:THR224 4.4 18.4 1.0 CA B:THR224 4.5 16.1 1.0 CG B:PHE223 4.5 14.6 1.0 C B:THR224 4.6 16.9 1.0 O B:ARG222 4.9 15.4 1.0 CB B:THR224 4.9 16.9 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.