Chlorine in PDB 8u9n: Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI64

All present enzymatic activity of Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI64:
3.4.22.69;

The structure of Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI64, PDB code: 8u9n was solved by L.R.Blankenship, W.R.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.72 / 1.70
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	51.849, 81.018, 90.307, 90, 96.77, 90
R / Rfree (%)	21.9 / 24.2

The binding sites of Chlorine atom in the Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI64 (pdb code 8u9n). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI64, PDB code: 8u9n:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI64


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI64 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:57.0 occ:1.00 CL28 A:W0L401 0.0 57.0 1.0 C4 A:W0L401 1.8 41.3 1.0 O A:HOH683 2.2 38.7 1.0 O A:THR190 2.6 51.1 1.0 C3 A:W0L401 2.7 38.2 1.0 C5 A:W0L401 2.8 40.7 1.0 C A:THR190 3.0 46.0 1.0 N A:THR190 3.2 47.6 1.0 CA A:THR190 3.7 47.7 1.0 N A:ALA191 3.8 49.0 1.0 C A:GLN189 3.9 47.2 1.0 C2 A:W0L401 4.0 33.6 1.0 O A:ARG188 4.0 38.5 1.0 N A:GLN192 4.1 41.1 1.0 CA A:ALA191 4.1 45.6 1.0 C6 A:W0L401 4.1 38.7 1.0 NE2 A:GLN192 4.1 32.2 1.0 CG A:GLN192 4.2 37.1 1.0 O A:HOH620 4.3 33.4 1.0 CA A:GLN189 4.3 46.4 1.0 C A:ALA191 4.4 44.0 1.0 C1 A:W0L401 4.5 36.3 1.0 CE A:MET165 4.5 29.0 1.0 CB A:GLN192 4.7 35.6 1.0 CD A:GLN192 4.7 29.8 1.0 O A:GLN189 4.8 48.1 1.0 OG1 A:THR190 4.9 50.2 1.0 CB A:THR190 4.9 49.4 1.0 C A:ARG188 5.0 42.1 1.0 CA A:GLN192 5.0 37.8 1.0

Chlorine binding site 2 out of 2 in the Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI64


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI64 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:44.1 occ:1.00 CL29 A:W0L401 0.0 44.1 1.0 C11 A:W0L401 1.8 32.3 1.0 C26 A:W0L401 2.8 31.9 1.0 C10 A:W0L401 2.8 30.5 1.0 OE2 A:GLU166 3.3 22.0 1.0 O A:HOH529 3.8 28.3 1.0 CD A:GLU166 3.9 24.8 1.0 C27 A:W0L401 4.1 32.8 1.0 C9 A:W0L401 4.1 30.7 1.0 OE1 A:GLU166 4.3 24.0 1.0 C22 A:W0L401 4.4 23.2 1.0 C7 A:W0L401 4.6 30.5 1.0 CG A:GLU166 4.7 24.4 1.0 N23 A:W0L401 5.0 22.3 1.0

L.R.Blankenship, B.Sankaran, W.R.Liu. Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitors To Be Published.