Chlorine in PDB 8ueb: Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 30

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 30:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 30, PDB code: 8ueb 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)	32.84 / 2.03
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	96.436, 82.113, 54.634, 90, 117.2, 90
R / Rfree (%)	16.3 / 19.9

The structure of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 30 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 30 (pdb code 8ueb). 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 30, PDB code: 8ueb:
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 30


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 30 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:43.2 occ:1.00 CL1 A:WE8401 0.0 43.2 1.0 C6 A:WE8401 1.7 40.0 1.0 C7 A:WE8401 2.7 44.1 1.0 C5 A:WE8401 2.7 43.3 1.0 C4 A:WE8401 3.0 41.1 1.0 C18 A:WE8401 3.4 44.0 1.0 C19 A:WE8401 3.5 42.6 1.0 C3 A:WE8401 3.6 34.7 1.0 O A:HOH554 3.8 46.3 1.0 CA A:GLN189 3.9 47.0 1.0 SD A:MET165 3.9 44.0 1.0 C8 A:WE8401 4.0 61.1 1.0 C10 A:WE8401 4.0 49.5 1.0 O A:ARG188 4.1 43.8 1.0 CB A:MET165 4.1 33.4 1.0 O A:GLU166 4.2 32.6 1.0 CG A:GLN189 4.2 48.8 1.0 N3 A:WE8401 4.2 36.7 1.0 C11 A:WE8401 4.2 38.3 1.0 C17 A:WE8401 4.4 53.2 1.0 CB A:GLN189 4.4 48.6 1.0 O A:THR190 4.4 41.1 1.0 C9 A:WE8401 4.5 57.3 1.0 N A:THR190 4.5 50.8 1.0 C14 A:WE8401 4.6 47.5 1.0 C A:GLN189 4.6 50.5 1.0 N A:GLN189 4.6 45.8 1.0 C A:ARG188 4.7 45.7 1.0 CG A:MET165 4.7 36.3 1.0 F1 A:WE8401 4.9 48.5 1.0 N2 A:WE8401 4.9 36.5 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 30


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 30 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:72.0 occ:1.00 CL2 A:WE8401 0.0 72.0 1.0 C8 A:WE8401 1.7 61.1 1.0 C7 A:WE8401 2.7 44.1 1.0 C9 A:WE8401 2.7 57.3 1.0 ND1 A:HIS41 3.3 44.3 1.0 C A:ASP187 3.4 37.7 1.0 CA A:ASP187 3.5 30.3 1.0 CB A:ASP187 3.5 30.4 1.0 CE A:MET49 3.6 59.3 1.0 O A:ASP187 3.7 34.2 1.0 CG A:HIS41 3.7 45.5 1.0 N A:ARG188 3.8 31.8 1.0 CE1 A:HIS41 3.9 42.1 1.0 C6 A:WE8401 4.0 40.0 1.0 CB A:HIS41 4.0 38.1 1.0 C10 A:WE8401 4.0 49.5 1.0 CA A:ARG188 4.3 40.9 1.0 O A:HIS164 4.4 33.5 1.0 O A:HOH548 4.4 36.1 1.0 CD2 A:HIS41 4.5 47.7 1.0 OH A:TYR54 4.5 39.3 1.0 C A:ARG188 4.5 45.7 1.0 C5 A:WE8401 4.5 43.3 1.0 NE2 A:HIS41 4.5 42.2 1.0 SD A:MET49 4.7 67.8 1.0 O A:ARG188 4.8 43.8 1.0 CB A:MET165 4.8 33.4 1.0 CG A:ASP187 4.8 37.1 1.0 N A:GLN189 4.9 45.8 1.0 N A:ASP187 5.0 28.6 1.0 SD A:MET165 5.0 44.0 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 30


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 30 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:75.3 occ:1.00 O A:HOH514 4.0 42.1 1.0 O A:HOH591 4.3 29.1 1.0 O A:HOH674 4.7 40.5 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.