Chlorine in PDB 8e61: Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A M- Chlorophenyl Dimethyl Sulfane Inhibitor

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A M- Chlorophenyl Dimethyl Sulfane Inhibitor:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A M- Chlorophenyl Dimethyl Sulfane Inhibitor, PDB code: 8e61 was solved by S.Lovell, L.Liu, K.P.Battaile, T.K.Madden, W.C.Groutas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.31 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.067, 98.534, 58.837, 90, 107.67, 90
R / Rfree (%)	17.6 / 21.7

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A M- Chlorophenyl Dimethyl Sulfane Inhibitor (pdb code 8e61). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A M- Chlorophenyl Dimethyl Sulfane Inhibitor, PDB code: 8e61:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A M- Chlorophenyl Dimethyl Sulfane Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A M- Chlorophenyl Dimethyl Sulfane Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:65.8 occ:1.00 O A:HOH523 3.2 46.8 1.0 N A:LYS5 3.3 41.4 1.0 CB A:ARG4 3.7 58.8 1.0 CA A:ARG4 3.8 62.6 1.0 NZ B:LYS5 3.9 55.0 1.0 NH1 A:ARG4 3.9 44.8 1.0 C A:ARG4 4.1 38.1 1.0 CB A:LYS5 4.1 38.0 1.0 CD B:LYS5 4.3 47.3 1.0 CA A:LYS5 4.3 35.8 1.0 CG A:LYS5 4.4 52.7 1.0 CE B:LYS5 4.5 50.7 1.0 O A:LYS5 4.6 39.4 1.0 CZ A:ARG4 4.7 52.3 1.0 C A:LYS5 4.9 36.2 1.0 O B:HOH583 5.0 56.9 1.0 CB B:LYS5 5.0 47.5 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A M- Chlorophenyl Dimethyl Sulfane Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A M- Chlorophenyl Dimethyl Sulfane Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:69.2 occ:0.50 CL33 A:VLU402 0.0 69.2 0.5 CL33 A:VM0403 0.0 69.3 0.5 C32 A:VM0403 1.8 57.5 0.5 C32 A:VLU402 1.8 57.5 0.5 C34 A:VM0403 2.7 55.1 0.5 C31 A:VM0403 2.7 59.9 0.5 C34 A:VLU402 2.7 55.1 0.5 C31 A:VLU402 2.8 59.9 0.5 O A:LEU167 3.7 39.0 1.0 CA A:PRO168 3.8 40.3 1.0 C28 A:VM0403 4.0 54.6 0.5 C30 A:VM0403 4.0 57.9 0.5 C A:LEU167 4.0 39.0 1.0 C28 A:VLU402 4.0 54.6 0.5 C30 A:VLU402 4.1 57.9 0.5 N A:PRO168 4.1 49.2 1.0 O A:GLU166 4.4 37.0 1.0 C29 A:VM0403 4.5 59.6 0.5 C29 A:VLU402 4.6 59.6 0.5 O A:PRO168 4.6 45.0 1.0 C A:PRO168 4.6 49.2 1.0 OE2 A:GLU166 4.8 56.3 1.0 CB A:PRO168 4.8 50.3 1.0 CD A:PRO168 4.9 49.9 1.0 CG A:PRO168 4.9 49.6 1.0 CA A:LEU167 4.9 37.6 1.0 C A:GLU166 5.0 41.2 1.0 CG A:GLU166 5.0 41.6 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A M- Chlorophenyl Dimethyl Sulfane Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A M- Chlorophenyl Dimethyl Sulfane Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:69.3 occ:0.50 CL33 A:VM0403 0.0 69.3 0.5 CL33 A:VLU402 0.0 69.2 0.5 C32 A:VM0403 1.8 57.5 0.5 C32 A:VLU402 1.8 57.5 0.5 C34 A:VM0403 2.7 55.1 0.5 C34 A:VLU402 2.8 55.1 0.5 C31 A:VM0403 2.8 59.9 0.5 C31 A:VLU402 2.8 59.9 0.5 O A:LEU167 3.7 39.0 1.0 CA A:PRO168 3.8 40.3 1.0 C A:LEU167 4.0 39.0 1.0 C28 A:VM0403 4.0 54.6 0.5 C28 A:VLU402 4.0 54.6 0.5 C30 A:VM0403 4.1 57.9 0.5 C30 A:VLU402 4.1 57.9 0.5 N A:PRO168 4.1 49.2 1.0 O A:GLU166 4.4 37.0 1.0 C29 A:VM0403 4.6 59.6 0.5 C29 A:VLU402 4.6 59.6 0.5 O A:PRO168 4.6 45.0 1.0 C A:PRO168 4.7 49.2 1.0 OE2 A:GLU166 4.7 56.3 1.0 CB A:PRO168 4.8 50.3 1.0 CD A:PRO168 4.9 49.9 1.0 C A:GLU166 4.9 41.2 1.0 CA A:LEU167 4.9 37.6 1.0 CG A:GLU166 4.9 41.6 1.0 CG A:PRO168 5.0 49.6 1.0

S.Lovell, W.C.Groutas. Crystal Structure of Sars-Cov-2 3CL Protease in Complex with A M-Chlorophenyl Dimethyl Sulfane Inhibitor To Be Published.