Chlorine in PDB 8u9u: Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI98

All present enzymatic activity of Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI98:
3.4.22.69;

The structure of Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI98, PDB code: 8u9u 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)	24.38 / 1.85
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	51.946, 81.63, 90.152, 90, 96.07, 90
R / Rfree (%)	25.4 / 28.7

The binding sites of Chlorine atom in the Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI98 (pdb code 8u9u). 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 MPI98, PDB code: 8u9u:
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 MPI98


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 MPI98 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:95.9 occ:1.00 CL29 A:W0W401 0.0 95.9 1.0 C4 A:W0W401 1.8 78.3 1.0 C3 A:W0W401 2.8 74.0 1.0 C5 A:W0W401 2.8 73.0 1.0 C2 A:W0W401 4.1 68.9 1.0 C6 A:W0W401 4.1 65.1 1.0 C1 A:W0W401 4.6 64.0 1.0

Chlorine binding site 2 out of 2 in the Structure of the Sars-Cov-2 Main Protease in Complex with Inhibitor MPI98


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 MPI98 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:70.4 occ:1.00 CL30 A:W0W401 0.0 70.4 1.0 C26 A:W0W401 1.8 57.1 1.0 C10 A:W0W401 2.7 56.0 1.0 C27 A:W0W401 2.8 55.3 1.0 N A:GLN192 3.2 47.9 1.0 O A:GLN192 3.4 42.7 1.0 CG A:PRO168 3.4 38.6 1.0 O A:THR190 3.5 55.6 1.0 CA A:ALA191 3.7 55.0 1.0 C A:ALA191 3.9 53.5 1.0 CD A:PRO168 3.9 35.8 1.0 C9 A:W0W401 4.0 57.6 1.0 C28 A:W0W401 4.1 53.5 1.0 CA A:GLN192 4.1 41.9 1.0 C A:GLN192 4.2 40.2 1.0 C A:THR190 4.3 56.1 1.0 N A:ALA191 4.4 56.6 1.0 CB A:GLN192 4.5 40.5 1.0 C7 A:W0W401 4.6 53.8 1.0 CB A:ALA191 4.7 57.0 1.0 CB A:PRO168 4.7 33.9 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.