Chlorine in PDB 8uef: Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 32

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 32:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 32, PDB code: 8uef 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)	43.53 / 1.96
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	96.74, 81.28, 54.635, 90, 116.97, 90
R / Rfree (%)	16.6 / 20.4

The structure of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 32 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 32 (pdb code 8uef). 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 Inhibitor 32, PDB code: 8uef:
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 Inhibitor 32


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 32 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:47.6 occ:1.00 CL1 A:WEK401 0.0 47.6 1.0 C6 A:WEK401 1.7 49.6 1.0 C7 A:WEK401 2.7 56.3 1.0 C5 A:WEK401 2.7 56.5 1.0 C4 A:WEK401 3.0 54.4 1.0 C18 A:WEK401 3.4 52.7 1.0 O A:HOH533 3.4 47.6 1.0 C3 A:WEK401 3.6 48.5 1.0 C19 A:WEK401 3.6 55.5 1.0 O A:ARG188 4.0 36.8 1.0 C8 A:WEK401 4.0 67.4 1.0 O A:GLU166 4.0 29.6 1.0 C10 A:WEK401 4.0 61.0 1.0 CA A:GLN189 4.1 49.4 1.0 O A:THR190 4.1 36.0 1.0 CB A:MET165 4.2 29.4 1.0 SD A:MET165 4.2 51.7 1.0 C11 A:WEK401 4.3 54.4 1.0 N3 A:WEK401 4.4 46.9 1.0 C9 A:WEK401 4.5 65.6 1.0 N A:THR190 4.6 48.1 1.0 CG A:GLN189 4.6 59.1 1.0 C17 A:WEK401 4.7 60.0 1.0 CG A:MET165 4.7 35.0 1.0 C A:ARG188 4.7 42.7 1.0 CB A:GLN189 4.7 54.1 1.0 N2 A:WEK401 4.8 45.1 1.0 C A:GLN189 4.8 48.4 1.0 N A:GLN189 4.8 40.3 1.0 C14 A:WEK401 4.8 55.5 1.0 O4 A:WEK401 4.9 44.9 1.0 C A:GLU166 4.9 32.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 32


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 32 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:76.4 occ:1.00 CL2 A:WEK401 0.0 76.4 1.0 C8 A:WEK401 1.7 67.4 1.0 C7 A:WEK401 2.7 56.3 1.0 C9 A:WEK401 2.7 65.6 1.0 CE A:MET49 3.3 66.9 1.0 ND1 A:HIS41 3.4 37.0 1.0 C A:ASP187 3.5 38.4 1.0 CA A:ASP187 3.7 30.7 1.0 CB A:ASP187 3.7 30.0 1.0 N A:ARG188 3.8 36.4 1.0 O A:ASP187 3.9 35.5 1.0 CG A:HIS41 3.9 41.1 1.0 C6 A:WEK401 4.0 49.6 1.0 C10 A:WEK401 4.0 61.0 1.0 CE1 A:HIS41 4.1 37.9 1.0 CB A:HIS41 4.1 36.7 1.0 CA A:ARG188 4.2 39.3 1.0 SD A:MET49 4.3 67.3 1.0 C A:ARG188 4.4 42.7 1.0 C5 A:WEK401 4.5 56.5 1.0 OH A:TYR54 4.5 39.1 1.0 SD A:MET165 4.6 51.7 1.0 CD2 A:HIS41 4.6 38.5 1.0 O A:ARG188 4.7 36.8 1.0 O A:HIS164 4.7 38.6 1.0 NE2 A:HIS41 4.7 41.9 1.0 O A:HOH613 4.7 30.9 1.0 CB A:MET165 4.7 29.4 1.0 N A:GLN189 4.9 40.3 1.0 CG A:ASP187 5.0 34.2 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.