Chlorine in PDB 8udj: Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor DEL_2

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor DEL_2:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor DEL_2, PDB code: 8udj 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)	48.46 / 1.85
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	97.626, 81.922, 54.594, 90, 117.42, 90
R / Rfree (%)	16.9 / 20.3

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor DEL_2 (pdb code 8udj). 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 DEL_2, PDB code: 8udj:
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 DEL_2


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 DEL_2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:129.7 occ:1.00 CL1 A:WB5401 0.0 129.7 1.0 C18 A:WB5401 1.7 104.2 1.0 C17 A:WB5401 2.7 97.9 1.0 C19 A:WB5401 2.8 90.9 1.0 CB A:ASP187 3.5 32.7 1.0 ND1 A:HIS41 3.5 56.8 1.0 CE A:MET49 3.5 102.3 1.0 CA A:ASP187 3.6 35.0 1.0 C A:ASP187 3.6 40.5 1.0 CG A:HIS41 3.8 51.5 1.0 N A:ARG188 3.9 37.1 1.0 O A:ASP187 4.0 37.6 1.0 C16 A:WB5401 4.0 98.2 1.0 CB A:HIS41 4.0 43.9 1.0 C20 A:WB5401 4.1 85.0 1.0 CE1 A:HIS41 4.1 52.9 1.0 CA A:ARG188 4.4 44.9 1.0 C15 A:WB5401 4.5 86.0 1.0 O A:HIS164 4.6 33.8 1.0 CD2 A:HIS41 4.6 55.3 1.0 O A:HOH583 4.6 31.8 1.0 OH A:TYR54 4.7 42.5 1.0 SD A:MET165 4.7 58.6 1.0 SD A:MET49 4.7 102.4 1.0 NE2 A:HIS41 4.7 54.2 1.0 C A:ARG188 4.7 52.7 1.0 CB A:MET165 4.8 40.7 1.0 CG A:ASP187 4.8 35.6 1.0 N A:ASP187 5.0 31.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor DEL_2


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 DEL_2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:115.7 occ:1.00 CL2 A:WB5401 0.0 115.7 1.0 C16 A:WB5401 1.7 98.2 1.0 C17 A:WB5401 2.7 97.9 1.0 C15 A:WB5401 2.7 86.0 1.0 C14 A:WB5401 3.0 77.4 1.0 C7 A:WB5401 3.4 72.3 1.0 C8 A:WB5401 3.5 71.3 1.0 C13 A:WB5401 3.6 71.3 1.0 CA A:GLN189 3.9 59.3 1.0 C18 A:WB5401 4.0 104.2 1.0 C20 A:WB5401 4.0 85.0 1.0 N2 A:WB5401 4.1 66.3 1.0 CG A:GLN189 4.1 70.0 1.0 O A:GLU166 4.2 37.1 1.0 C12 A:WB5401 4.2 70.8 1.0 CB A:MET165 4.3 40.7 1.0 CB A:GLN189 4.4 65.3 1.0 O A:ARG188 4.4 50.9 1.0 O A:THR190 4.5 63.1 1.0 C19 A:WB5401 4.5 90.9 1.0 SD A:MET165 4.6 58.6 1.0 C6 A:WB5401 4.7 72.5 1.0 C A:GLN189 4.7 61.6 1.0 N A:THR190 4.8 59.9 1.0 N A:GLN189 4.8 57.0 1.0 N3 A:WB5401 4.8 64.4 1.0 C A:ARG188 4.9 52.7 1.0 CG A:MET165 4.9 46.3 1.0 C9 A:WB5401 4.9 73.1 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.