Chlorine in PDB 8tbe: Co-Crystal Structure of Sars-Cov-2 Mpro with Pomotrelvir

All present enzymatic activity of Co-Crystal Structure of Sars-Cov-2 Mpro with Pomotrelvir:
3.4.22.69;

The structure of Co-Crystal Structure of Sars-Cov-2 Mpro with Pomotrelvir, PDB code: 8tbe was solved by A.Olland, E.Fontano, A.White, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.10 / 2.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.003, 53.042, 112.201, 90, 101.65, 90
R / Rfree (%)	22.9 / 29.9

The binding sites of Chlorine atom in the Co-Crystal Structure of Sars-Cov-2 Mpro with Pomotrelvir (pdb code 8tbe). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Co-Crystal Structure of Sars-Cov-2 Mpro with Pomotrelvir, PDB code: 8tbe:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Co-Crystal Structure of Sars-Cov-2 Mpro with Pomotrelvir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Co-Crystal Structure of Sars-Cov-2 Mpro with Pomotrelvir within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:23.6 occ:1.00 CL1 A:ZQB401 0.0 23.6 1.0 C20 A:ZQB401 1.7 23.4 1.0 C21 A:ZQB401 2.7 24.0 1.0 C17 A:ZQB401 2.7 22.5 1.0 N A:PRO168 3.1 22.3 1.0 C A:LEU167 3.1 22.3 1.0 O A:GLU166 3.2 20.1 1.0 N5 A:ZQB401 3.2 21.4 1.0 O A:LEU167 3.4 23.4 1.0 CA A:PRO168 3.5 23.0 1.0 CA A:LEU167 3.6 21.5 1.0 CD A:PRO168 3.6 22.4 1.0 C A:GLU166 3.7 20.8 1.0 O A:HOH524 3.9 17.7 1.0 N A:LEU167 3.9 21.0 1.0 C22 A:ZQB401 4.0 24.4 1.0 C18 A:ZQB401 4.0 22.9 1.0 O A:HOH555 4.1 27.7 1.0 CG A:PRO168 4.3 22.8 1.0 CB A:PRO168 4.3 22.8 1.0 CB A:GLU166 4.5 24.2 1.0 C23 A:ZQB401 4.5 23.9 1.0 C16 A:ZQB401 4.6 20.8 1.0 CA A:GLU166 4.8 22.2 1.0 CG A:GLU166 4.8 26.7 1.0 C A:PRO168 4.8 22.8 1.0 C19 A:ZQB401 5.0 21.4 1.0

Chlorine binding site 2 out of 2 in the Co-Crystal Structure of Sars-Cov-2 Mpro with Pomotrelvir


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Co-Crystal Structure of Sars-Cov-2 Mpro with Pomotrelvir within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:32.3 occ:1.00 CL1 B:ZQB401 0.0 32.3 1.0 C20 B:ZQB401 1.7 29.1 1.0 C17 B:ZQB401 2.7 27.9 1.0 C21 B:ZQB401 2.7 31.1 1.0 N5 B:ZQB401 3.2 25.9 1.0 O B:GLU166 3.2 22.0 1.0 N B:PRO168 3.3 23.9 1.0 C B:LEU167 3.3 22.9 1.0 O B:LEU167 3.6 23.1 1.0 CA B:PRO168 3.7 25.0 1.0 C B:GLU166 3.7 22.2 1.0 CA B:LEU167 3.8 23.1 1.0 CD B:PRO168 3.8 23.9 1.0 C22 B:ZQB401 4.0 33.2 1.0 C18 B:ZQB401 4.0 29.0 1.0 N B:LEU167 4.0 22.4 1.0 O B:HOH577 4.2 31.9 1.0 CG B:PRO168 4.3 24.5 1.0 O B:HOH556 4.5 21.8 1.0 C16 B:ZQB401 4.5 25.3 1.0 C23 B:ZQB401 4.5 31.8 1.0 CB B:PRO168 4.5 24.8 1.0 CB B:GLU166 4.6 23.6 1.0 CA B:GLU166 4.8 22.5 1.0 CG B:GLU166 4.8 25.2 1.0 C B:PRO168 4.9 25.3 1.0 C19 B:ZQB401 4.9 27.0 1.0

X.Tong, W.Keung, L.D.Arnold, L.J.Stevens, U.Lopatin, M.Denison, A.D.Kwong. Evaluation of in Vitro Antiviral Activity of Sars-Cov-2 Mpro Inhibitor Pomotrelvir (Pbi-0451) and Cross-Resistance to Nirmatrelvir Resistance Substitutions To Be Published.