Chlorine in PDB 8u9t: Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI97

All present enzymatic activity of Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI97:
3.4.22.69;

The structure of Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI97, PDB code: 8u9t 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)	29.29 / 1.65
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	51.903, 80.757, 90.32, 90, 96.86, 90
R / Rfree (%)	20.4 / 23.6

The binding sites of Chlorine atom in the Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI97 (pdb code 8u9t). 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 MPI97, PDB code: 8u9t:
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 MPI97


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 MPI97 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:46.3 occ:1.00 CL28 A:W1L401 0.0 46.3 1.0 C4 A:W1L401 1.8 35.1 1.0 C5 A:W1L401 2.7 35.6 1.0 C3 A:W1L401 2.8 31.8 1.0 C A:THR190 3.3 35.8 1.0 O A:THR190 3.4 35.9 1.0 C A:GLN189 3.4 37.0 1.0 N A:THR190 3.5 37.1 1.0 O A:GLN189 3.5 38.8 1.0 CA A:THR190 3.6 37.2 1.0 N A:ALA191 3.9 38.6 1.0 O A:HOH595 3.9 32.9 1.0 CG A:GLN189 3.9 38.3 1.0 C6 A:W1L401 4.0 31.8 1.0 C2 A:W1L401 4.1 30.2 1.0 CA A:GLN189 4.2 37.6 1.0 CA A:ALA191 4.4 36.6 1.0 C1 A:W1L401 4.6 30.2 1.0 CB A:GLN189 4.6 38.8 1.0 O A:HOH609 5.0 27.6 1.0

Chlorine binding site 2 out of 2 in the Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI97


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 MPI97 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:40.7 occ:1.00 CL29 A:W1L401 0.0 40.7 1.0 C11 A:W1L401 1.8 29.3 1.0 C10 A:W1L401 2.8 27.2 1.0 C26 A:W1L401 2.8 28.9 1.0 OE2 A:GLU166 3.6 23.3 1.0 C9 A:W1L401 4.1 26.9 1.0 C27 A:W1L401 4.1 27.0 1.0 CD A:GLU166 4.1 23.4 1.0 O A:HOH544 4.2 28.0 1.0 O A:HOH760 4.3 36.6 1.0 OE1 A:GLU166 4.5 20.9 1.0 C7 A:W1L401 4.6 27.1 1.0 C22 A:W1L401 4.7 24.0 1.0 CG A:GLU166 4.9 22.7 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.