Chlorine in PDB 8udp: Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 14

All present enzymatic activity of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 14:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 14, PDB code: 8udp 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)	48.61 / 1.75
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	97.397, 81.758, 54.505, 90, 116.9, 90
R / Rfree (%)	17.4 / 20.4

The structure of Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 14 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 14 (pdb code 8udp). 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 14, PDB code: 8udp:
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 14


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 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:63.2 occ:1.00 CL1 A:WBO401 0.0 63.2 1.0 C5 A:WBO401 1.7 67.9 1.0 C6 A:WBO401 2.7 78.0 1.0 C4 A:WBO401 2.7 66.9 1.0 C3 A:WBO401 3.0 54.2 1.0 O A:HOH633 3.4 47.6 1.0 C17 A:WBO401 3.4 47.5 1.0 C2 A:WBO401 3.5 42.9 1.0 C18 A:WBO401 3.6 47.7 1.0 O A:ARG188 3.9 41.2 1.0 C7 A:WBO401 4.0 90.2 1.0 C9 A:WBO401 4.0 76.9 1.0 CA A:GLN189 4.1 50.8 1.0 O A:THR190 4.2 48.4 1.0 SD A:MET165 4.2 55.3 1.0 O A:GLU166 4.3 31.1 1.0 CB A:MET165 4.3 31.3 1.0 C10 A:WBO401 4.3 50.1 1.0 N2 A:WBO401 4.4 43.4 1.0 CG A:MET165 4.5 33.1 1.0 C8 A:WBO401 4.5 86.4 1.0 C16 A:WBO401 4.5 58.8 1.0 N A:THR190 4.6 43.7 1.0 CG A:GLN189 4.6 62.2 1.0 C A:ARG188 4.6 43.4 1.0 N1 A:WBO401 4.7 39.6 1.0 C A:GLN189 4.8 50.0 1.0 N A:GLN189 4.8 46.1 1.0 CB A:GLN189 4.8 55.2 1.0 C13 A:WBO401 4.8 49.6 1.0 O1 A:WBO401 4.9 42.3 1.0 CE A:MET165 4.9 52.3 1.0 F1 A:WBO401 5.0 61.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 3CL Protease with Inhibitor 14


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 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:100.6 occ:1.00 CL2 A:WBO401 0.0 100.6 1.0 C7 A:WBO401 1.7 90.2 1.0 C6 A:WBO401 2.7 78.0 1.0 C8 A:WBO401 2.7 86.4 1.0 C A:ASP187 3.4 40.7 1.0 ND1 A:HIS41 3.5 40.3 1.0 CA A:ASP187 3.6 37.3 1.0 CB A:ASP187 3.6 35.0 1.0 O A:ASP187 3.7 43.5 1.0 N A:ARG188 3.7 30.6 1.0 CG A:HIS41 3.8 39.1 1.0 CB A:HIS41 3.9 34.9 1.0 C5 A:WBO401 4.0 67.9 1.0 C9 A:WBO401 4.0 76.9 1.0 CA A:ARG188 4.1 38.1 1.0 CE1 A:HIS41 4.2 39.6 1.0 OH A:TYR54 4.3 42.0 1.0 SD A:MET49 4.4 93.2 1.0 C A:ARG188 4.4 43.4 1.0 C4 A:WBO401 4.5 66.9 1.0 CD2 A:HIS41 4.6 41.5 1.0 O A:ARG188 4.8 41.2 1.0 O A:HOH579 4.8 30.5 1.0 SD A:MET165 4.8 55.3 1.0 CE A:MET49 4.8 94.2 1.0 NE2 A:HIS41 4.8 40.7 1.0 CG A:ASP187 4.8 32.9 1.0 N A:GLN189 4.9 46.1 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.