Bromine in PDB 8jcj: The Crystal Structure of Sars-Cov-2 Main Protease in Complex with Compound 18

All present enzymatic activity of The Crystal Structure of Sars-Cov-2 Main Protease in Complex with Compound 18:
3.4.22.69;

The structure of The Crystal Structure of Sars-Cov-2 Main Protease in Complex with Compound 18, PDB code: 8jcj was solved by Y.Zhao, Y.Zhu, Z.Rao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.76 / 1.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	97.704, 82.073, 51.777, 90, 114.91, 90
R / Rfree (%)	16.2 / 18.8

The binding sites of Bromine atom in the The Crystal Structure of Sars-Cov-2 Main Protease in Complex with Compound 18 (pdb code 8jcj). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the The Crystal Structure of Sars-Cov-2 Main Protease in Complex with Compound 18, PDB code: 8jcj:

Bromine binding site 1 out of 1 in the The Crystal Structure of Sars-Cov-2 Main Protease in Complex with Compound 18


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of The Crystal Structure of Sars-Cov-2 Main Protease in Complex with Compound 18 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:55.4 occ:0.65 BR A:PBP401 0.0 55.4 0.7 CZ A:PBP401 1.9 35.9 0.7 CE1 A:PBP401 2.9 40.0 1.0 CE2 A:PBP401 2.9 35.2 0.7 N A:ARG188 3.5 34.7 1.0 O A:ARG188 3.7 40.6 1.0 C A:ASP187 3.8 37.1 1.0 C A:ARG188 3.8 41.8 1.0 SD A:MET165 3.9 52.5 1.0 CA A:ARG188 3.9 37.1 1.0 O A:HOH749 3.9 55.4 1.0 CA A:ASP187 4.0 33.3 1.0 CD1 A:PBP401 4.2 35.0 0.7 CD2 A:PBP401 4.2 31.6 0.7 O A:ASP187 4.4 37.5 1.0 CB A:MET165 4.4 30.8 1.0 O A:VAL186 4.4 31.9 1.0 CE1 A:HIS41 4.6 53.2 1.0 N A:GLN189 4.6 45.4 1.0 ND1 A:HIS41 4.6 51.7 1.0 CG A:PBP401 4.6 32.4 0.7 CB A:ASP187 4.7 29.4 1.0 CG A:MET165 4.8 33.3 1.0 O A:HOH677 4.9 43.8 1.0

Y.Zhao, Y.Zhu, Z.Rao. The Crystal Structure of Sars-Cov-2 Main Protease in Complex with Compound 18 To Be Published.