Chlorine in PDB 8uei: Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 28

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 28:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 28, PDB code: 8uei 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)	27.16 / 1.71
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	97.055, 83.204, 54.685, 90, 117.5, 90
R / Rfree (%)	16.2 / 19.2

The structure of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 28 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 28 (pdb code 8uei). 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 28, PDB code: 8uei:
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 28


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 28 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:36.2 occ:1.00 CL1 A:WF2401 0.0 36.2 1.0 C6 A:WF2401 1.7 25.8 1.0 C7 A:WF2401 2.7 25.4 1.0 C5 A:WF2401 2.7 27.6 1.0 C4 A:WF2401 3.1 23.4 1.0 C18 A:WF2401 3.3 29.9 1.0 C19 A:WF2401 3.5 27.4 1.0 O A:HOH645 3.6 29.4 1.0 C3 A:WF2401 3.6 22.2 1.0 SD A:MET165 3.9 37.3 1.0 C8 A:WF2401 4.0 37.1 1.0 CA A:GLN189 4.0 29.1 1.0 C10 A:WF2401 4.0 32.7 1.0 CB A:MET165 4.0 20.2 1.0 O A:GLU166 4.1 18.9 1.0 O A:ARG188 4.1 27.0 1.0 N3 A:WF2401 4.2 21.4 1.0 C11 A:WF2401 4.3 26.5 1.0 O A:THR190 4.4 36.9 1.0 CG A:GLN189 4.4 41.1 1.0 C9 A:WF2401 4.5 33.9 1.0 C17 A:WF2401 4.5 41.5 1.0 CB A:GLN189 4.6 35.4 1.0 CG A:MET165 4.6 29.5 1.0 N A:THR190 4.6 28.8 1.0 C14 A:WF2401 4.7 31.2 1.0 C A:GLN189 4.7 33.6 1.0 C A:ARG188 4.8 27.4 1.0 N A:GLN189 4.8 30.2 1.0 N2 A:WF2401 4.8 23.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 28


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 28 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:56.9 occ:1.00 CL2 A:WF2401 0.0 56.9 1.0 C8 A:WF2401 1.7 37.1 1.0 C7 A:WF2401 2.7 25.4 1.0 C9 A:WF2401 2.7 33.9 1.0 ND1 A:HIS41 3.3 27.4 1.0 C A:ASP187 3.5 25.2 1.0 CB A:ASP187 3.6 21.7 1.0 CA A:ASP187 3.6 19.1 1.0 CG A:HIS41 3.6 25.4 1.0 O A:ASP187 3.8 24.0 1.0 N A:ARG188 3.8 23.2 1.0 CB A:HIS41 3.8 22.9 1.0 CE1 A:HIS41 4.0 28.3 1.0 C6 A:WF2401 4.0 25.8 1.0 C10 A:WF2401 4.0 32.7 1.0 CA A:ARG188 4.2 25.5 1.0 C A:ARG188 4.4 27.4 1.0 CD2 A:HIS41 4.4 29.3 1.0 OH A:TYR54 4.4 26.5 1.0 C5 A:WF2401 4.5 27.6 1.0 O A:HOH638 4.5 19.2 1.0 NE2 A:HIS41 4.6 26.7 1.0 O A:ARG188 4.6 27.0 1.0 O A:HIS164 4.7 19.4 1.0 N A:GLN189 4.8 30.2 1.0 CG A:ASP187 4.8 21.4 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.