Chlorine in PDB 8huw: Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex with S217622

All present enzymatic activity of Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex with S217622:
3.4.22.69;

The structure of Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex with S217622, PDB code: 8huw was solved by J.Wang, J.Zhang, J.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.43 / 1.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.888, 99.11, 59.235, 90, 108.61, 90
R / Rfree (%)	19.6 / 22.8

The structure of Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant 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 K90R Mutant in Complex with S217622 (pdb code 8huw). 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 K90R Mutant in Complex with S217622, PDB code: 8huw:
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 K90R Mutant 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 K90R Mutant in Complex with S217622 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:26.1 occ:1.00 CL2 A:7YY401 0.0 26.1 1.0 C22 A:7YY401 1.8 25.3 1.0 C21 A:7YY401 2.8 25.8 1.0 C13 A:7YY401 2.8 27.2 1.0 N12 A:7YY401 3.1 24.9 1.0 N10 A:7YY401 3.2 24.7 1.0 C11 A:7YY401 3.3 23.1 1.0 SG A:CYS145 3.4 21.8 1.0 CB A:CYS145 3.5 20.1 1.0 CD2 A:HIS41 3.7 28.1 1.0 C34 A:7YY401 3.8 25.6 1.0 CD2 A:LEU27 4.0 20.9 1.0 C20 A:7YY401 4.1 26.8 1.0 C08 A:7YY401 4.1 23.2 1.0 C14 A:7YY401 4.1 29.8 1.0 N24 A:7YY401 4.1 27.0 1.0 F33 A:7YY401 4.4 24.3 1.0 C32 A:7YY401 4.4 25.1 1.0 CG A:HIS41 4.5 26.7 1.0 CB A:LEU27 4.6 18.0 1.0 C15 A:7YY401 4.6 29.5 1.0 O09 A:7YY401 4.7 25.4 1.0 C26 A:7YY401 4.7 23.9 1.0 O A:HOH549 4.7 27.7 1.0 NE2 A:HIS41 4.7 28.6 1.0 CG A:LEU27 4.7 22.6 1.0 CB A:HIS41 4.7 21.4 1.0 O A:THR26 4.8 21.5 1.0 N07 A:7YY401 4.8 24.6 1.0 C25 A:7YY401 4.8 24.7 1.0 C35 A:7YY401 4.8 24.7 1.0 O A:HOH530 4.9 29.4 1.0 CA A:CYS145 5.0 19.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant 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 K90R Mutant in Complex with S217622 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:22.8 occ:1.00 CL2 B:7YY401 0.0 22.8 1.0 C22 B:7YY401 1.8 22.0 1.0 C21 B:7YY401 2.7 21.0 1.0 C13 B:7YY401 2.8 21.2 1.0 N12 B:7YY401 3.1 21.2 1.0 N10 B:7YY401 3.2 22.2 1.0 C11 B:7YY401 3.3 22.3 1.0 SG B:CYS145 3.5 20.5 1.0 CB B:CYS145 3.5 21.4 1.0 CD2 B:HIS41 3.8 24.1 1.0 CD2 B:LEU27 4.0 19.2 1.0 C34 B:7YY401 4.0 24.6 1.0 C20 B:7YY401 4.0 25.0 1.0 C08 B:7YY401 4.1 20.6 1.0 C14 B:7YY401 4.1 23.0 1.0 N24 B:7YY401 4.2 22.6 1.0 F33 B:7YY401 4.4 21.3 1.0 CB B:LEU27 4.5 16.8 1.0 C15 B:7YY401 4.6 26.8 1.0 C32 B:7YY401 4.6 22.9 1.0 O09 B:7YY401 4.6 23.2 1.0 CG B:HIS41 4.6 23.9 1.0 O B:HOH557 4.7 26.2 1.0 CG B:LEU27 4.7 20.9 1.0 O B:THR26 4.7 21.1 1.0 CB B:HIS41 4.7 20.4 1.0 C26 B:7YY401 4.8 23.5 1.0 N07 B:7YY401 4.8 20.8 1.0 O B:HOH532 4.9 27.2 1.0 C35 B:7YY401 4.9 20.8 1.0 NE2 B:HIS41 4.9 26.0 1.0 C25 B:7YY401 4.9 23.3 1.0 CA B:CYS145 5.0 19.0 1.0

J.Wang, J.Zhang, J.Li. Crystal Structure of Sars-Cov-2 Main Protease K90R Mutant in Complex with S217622 To Be Published.