Chlorine in PDB 8hur: Crystal Structure of Sars-Cov-2 Main Protease in Complex with S217622

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease in Complex with S217622:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 Main Protease in Complex with S217622, PDB code: 8hur was solved by X.L.Zhou, J.Zhang, J.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.58 / 1.64
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.72, 98.965, 59.359, 90, 108.48, 90
R / Rfree (%)	20.1 / 22.6

The structure of Crystal Structure of Sars-Cov-2 Main Protease in Complex with S217622 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with S217622 (pdb code 8hur). 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 Main Protease in Complex with S217622, PDB code: 8hur:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with S217622


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 Main Protease in Complex with S217622 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:27.3 occ:1.00 CL2 A:7YY401 0.0 27.3 1.0 C22 A:7YY401 1.8 30.0 1.0 C21 A:7YY401 2.7 28.4 1.0 C13 A:7YY401 2.8 28.9 1.0 N12 A:7YY401 3.1 28.0 1.0 N10 A:7YY401 3.2 27.5 1.0 C11 A:7YY401 3.3 24.3 1.0 SG A:CYS145 3.5 23.3 1.0 CB A:CYS145 3.5 19.4 1.0 CD2 A:HIS41 3.7 26.6 1.0 C34 A:7YY401 3.9 25.3 1.0 CD2 A:LEU27 4.0 23.9 1.0 C08 A:7YY401 4.1 27.0 1.0 C20 A:7YY401 4.1 28.8 1.0 C14 A:7YY401 4.1 30.5 1.0 N24 A:7YY401 4.2 25.7 1.0 F33 A:7YY401 4.3 25.9 1.0 CB A:LEU27 4.5 23.3 1.0 C32 A:7YY401 4.5 26.7 1.0 C15 A:7YY401 4.6 29.0 1.0 CG A:HIS41 4.6 22.7 1.0 O09 A:7YY401 4.6 26.5 1.0 CG A:LEU27 4.7 22.5 1.0 O A:THR26 4.7 23.0 1.0 C26 A:7YY401 4.8 23.9 1.0 NE2 A:HIS41 4.8 25.4 1.0 CB A:HIS41 4.8 23.5 1.0 N07 A:7YY401 4.8 28.9 1.0 C35 A:7YY401 4.9 25.6 1.0 C25 A:7YY401 4.9 25.4 1.0 CA A:CYS145 5.0 18.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 Main Protease in Complex with S217622


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 Main Protease in Complex with S217622 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:25.0 occ:1.00 CL2 B:7YY401 0.0 25.0 1.0 C22 B:7YY401 1.8 25.1 1.0 C21 B:7YY401 2.7 27.4 1.0 C13 B:7YY401 2.8 25.9 1.0 N12 B:7YY401 3.1 25.9 1.0 N10 B:7YY401 3.2 25.4 1.0 C11 B:7YY401 3.3 27.2 1.0 SG B:CYS145 3.5 23.2 1.0 CB B:CYS145 3.5 21.3 1.0 CD2 B:HIS41 3.8 26.8 1.0 CD2 B:LEU27 3.9 24.2 1.0 C34 B:7YY401 4.0 26.3 1.0 C08 B:7YY401 4.0 23.8 1.0 C20 B:7YY401 4.0 29.4 1.0 C14 B:7YY401 4.1 30.1 1.0 N24 B:7YY401 4.2 23.3 1.0 F33 B:7YY401 4.3 23.2 1.0 C32 B:7YY401 4.5 25.1 1.0 CB B:LEU27 4.6 21.9 1.0 C15 B:7YY401 4.6 28.7 1.0 CG B:HIS41 4.6 26.3 1.0 O09 B:7YY401 4.6 24.0 1.0 CB B:HIS41 4.7 25.2 1.0 CG B:LEU27 4.7 21.7 1.0 O B:HOH558 4.7 30.4 1.0 N07 B:7YY401 4.8 23.3 1.0 O B:THR26 4.8 25.4 1.0 C26 B:7YY401 4.8 24.9 1.0 NE2 B:HIS41 4.8 28.1 1.0 C35 B:7YY401 4.9 24.4 1.0 C25 B:7YY401 4.9 26.6 1.0 O B:HOH532 4.9 26.4 1.0

X.L.Zhou, J.Zhang, J.Li. Crystal Structure of Sars-Cov-2 Main Protease in Complex with S217622 To Be Published.