Chlorine in PDB 8udx: Crystal Structure of Sars-Cov-2 3CL Protease with C145 Sulfinic Acid in Complex with Inhibitor 17

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CL Protease with C145 Sulfinic Acid in Complex with Inhibitor 17:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 3CL Protease with C145 Sulfinic Acid in Complex with Inhibitor 17, PDB code: 8udx was solved by F.Forouhar, H.Liu, A.Zack, S.Iketani, A.Williams, D.R.Vaz, D.L.Habashi, S.J.Resnick, A.Chavez, D.D.Ho, B.R.Stockwell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.94 / 1.79
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	99.254, 80.994, 52.249, 90, 115.11, 90
R / Rfree (%)	18 / 21.2

The structure of Crystal Structure of Sars-Cov-2 3CL Protease with C145 Sulfinic Acid in Complex with Inhibitor 17 also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 3CL Protease with C145 Sulfinic Acid in Complex with Inhibitor 17 (pdb code 8udx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Sars-Cov-2 3CL Protease with C145 Sulfinic Acid in Complex with Inhibitor 17, PDB code: 8udx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Sars-Cov-2 3CL Protease with C145 Sulfinic Acid in Complex with Inhibitor 17


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 with C145 Sulfinic Acid in Complex with Inhibitor 17 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:57.7 occ:1.00 CL1 A:WCZ401 0.0 57.7 1.0 C6 A:WCZ401 1.7 59.5 1.0 C7 A:WCZ401 2.7 71.0 1.0 C5 A:WCZ401 2.7 57.2 1.0 C4 A:WCZ401 3.0 45.7 1.0 O A:HOH577 3.5 49.5 1.0 C3 A:WCZ401 3.5 45.2 1.0 C18 A:WCZ401 3.5 54.0 1.0 C19 A:WCZ401 3.6 49.7 1.0 O A:ARG188 3.9 43.1 1.0 O A:GLU166 4.0 33.7 1.0 C8 A:WCZ401 4.0 79.7 1.0 C10 A:WCZ401 4.0 69.9 1.0 CB A:MET165 4.1 34.6 1.0 O A:THR190 4.1 50.8 1.0 SD A:MET165 4.1 54.1 1.0 CA A:GLN189 4.3 52.7 1.0 C11 A:WCZ401 4.4 50.3 1.0 N3 A:WCZ401 4.4 42.0 1.0 CG A:MET165 4.5 39.5 1.0 C9 A:WCZ401 4.5 76.6 1.0 N A:THR190 4.6 48.9 1.0 N2 A:WCZ401 4.6 43.5 1.0 O3 A:WCZ401 4.6 43.2 1.0 C A:ARG188 4.7 51.3 1.0 C17 A:WCZ401 4.8 58.7 1.0 CE A:MET165 4.8 49.5 1.0 NE2 A:GLN192 4.9 40.4 1.0 C A:GLN189 4.9 53.9 1.0 C14 A:WCZ401 4.9 50.7 1.0 C A:GLU166 4.9 33.8 1.0 N A:GLN189 4.9 50.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 3CL Protease with C145 Sulfinic Acid in Complex with Inhibitor 17


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 with C145 Sulfinic Acid in Complex with Inhibitor 17 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:88.9 occ:1.00 CL2 A:WCZ401 0.0 88.9 1.0 C8 A:WCZ401 1.7 79.7 1.0 C7 A:WCZ401 2.7 71.0 1.0 C9 A:WCZ401 2.7 76.6 1.0 C A:ASP187 3.3 43.6 1.0 CA A:ASP187 3.5 36.3 1.0 N A:ARG188 3.5 41.0 1.0 O A:ASP187 3.6 48.9 1.0 CB A:ASP187 3.6 40.2 1.0 CD2 A:HIS41 3.7 37.9 1.0 CG A:HIS41 3.9 36.3 1.0 CA A:ARG188 3.9 46.6 1.0 C6 A:WCZ401 4.0 59.5 1.0 C10 A:WCZ401 4.0 69.9 1.0 SD A:MET49 4.0 82.2 1.0 CB A:HIS41 4.1 31.4 1.0 C A:ARG188 4.2 51.3 1.0 OH A:TYR54 4.4 43.3 1.0 NE2 A:HIS41 4.4 39.2 1.0 CE A:MET49 4.4 85.5 1.0 C5 A:WCZ401 4.5 57.2 1.0 O A:ARG188 4.6 43.1 1.0 N A:GLN189 4.6 50.5 1.0 ND1 A:HIS41 4.7 42.3 1.0 SD A:MET165 4.8 54.1 1.0 CG A:ASP187 4.9 40.1 1.0 N A:ASP187 4.9 32.7 1.0 CE1 A:HIS41 5.0 36.2 1.0

H.Liu, A.Zack, F.Forouhar, S.Iketani, A.Williams, D.R.Vaz, D.L.Habashi, K.Choi, S.J.Resnick, A.Chavez, D.D.Ho, B.R.Stockwell. Development of Small Molecule Non-Covalent Coronavirus 3CL Protease Inhibitors From Dna-Encoded Chemical Library Screening To Be Published.