Chlorine in PDB 8ueh: Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 31

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 31:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 31, PDB code: 8ueh was solved by F.Forouhar, H.Liu, A.Zack, S.Iketani, A.Williams, D.R.Vaz, D.L.Habashi, K.Choi, 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)	40.83 / 1.88
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	96.957, 81.67, 54.505, 90, 117.37, 90
R / Rfree (%)	16.4 / 19.9

The structure of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 31 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 Inhibitor 31 (pdb code 8ueh). 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 with Inhibitor 31, PDB code: 8ueh:
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 with Inhibitor 31


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 Inhibitor 31 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:43.1 occ:1.00 CL1 A:WEX401 0.0 43.1 1.0 C6 A:WEX401 1.7 42.5 1.0 C7 A:WEX401 2.7 41.6 1.0 C5 A:WEX401 2.7 48.2 1.0 C4 A:WEX401 3.1 48.8 1.0 C18 A:WEX401 3.4 57.9 1.0 O A:HOH564 3.4 46.2 1.0 C19 A:WEX401 3.5 56.0 1.0 C3 A:WEX401 3.7 42.2 1.0 O A:GLU166 3.9 28.4 1.0 SD A:MET165 3.9 46.6 1.0 CA A:GLN189 3.9 40.2 1.0 C8 A:WEX401 4.0 56.5 1.0 C10 A:WEX401 4.0 50.9 1.0 CB A:MET165 4.1 33.0 1.0 O A:ARG188 4.1 38.8 1.0 N3 A:WEX401 4.3 46.4 1.0 O A:THR190 4.3 43.8 1.0 C11 A:WEX401 4.4 49.3 1.0 CG A:GLN189 4.4 51.3 1.0 C9 A:WEX401 4.5 57.0 1.0 CB A:GLN189 4.5 45.0 1.0 C17 A:WEX401 4.5 65.1 1.0 N A:THR190 4.6 46.4 1.0 CG A:MET165 4.7 31.9 1.0 C14 A:WEX401 4.7 56.0 1.0 C A:GLN189 4.7 44.9 1.0 N A:GLN189 4.7 39.1 1.0 C A:ARG188 4.7 39.6 1.0 C A:GLU166 4.9 29.1 1.0 N2 A:WEX401 5.0 43.5 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 31


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 Inhibitor 31 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:69.2 occ:1.00 CL2 A:WEX401 0.0 69.2 1.0 C8 A:WEX401 1.7 56.5 1.0 C7 A:WEX401 2.7 41.6 1.0 C9 A:WEX401 2.7 57.0 1.0 ND1 A:HIS41 3.4 32.8 1.0 C A:ASP187 3.5 33.4 1.0 CA A:ASP187 3.6 28.9 1.0 CB A:ASP187 3.7 27.0 1.0 N A:ARG188 3.7 31.4 1.0 O A:ASP187 3.8 32.3 1.0 CG A:HIS41 3.8 33.2 1.0 SD A:MET49 4.0 59.3 1.0 C6 A:WEX401 4.0 42.5 1.0 CE1 A:HIS41 4.0 32.0 1.0 C10 A:WEX401 4.0 50.9 1.0 CB A:HIS41 4.0 30.7 1.0 CA A:ARG188 4.1 34.0 1.0 C A:ARG188 4.3 39.6 1.0 OH A:TYR54 4.4 33.5 1.0 C5 A:WEX401 4.5 48.2 1.0 CG A:MET49 4.6 60.4 1.0 CD2 A:HIS41 4.6 31.8 1.0 NE2 A:HIS41 4.6 34.0 1.0 N A:GLN189 4.7 39.1 1.0 O A:ARG188 4.7 38.8 1.0 O A:HIS164 4.7 31.7 1.0 O A:HOH620 4.8 25.4 1.0 SD A:MET165 4.8 46.6 1.0 CB A:MET165 4.8 33.0 1.0 CG A:ASP187 4.9 29.1 1.0 CE A:MET49 4.9 68.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 31


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 with Inhibitor 31 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:68.7 occ:1.00 O A:HOH536 4.0 34.3 1.0 O A:HOH596 4.4 28.4 1.0 O A:HOH556 4.4 52.3 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.