Chlorine in PDB 8hus: Crystal Structure of Sars Main Protease in Complex with S217622

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

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

Resolution Low / High (Å)	29.84 / 1.97
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	55.698, 60.855, 68.387, 90.21, 102.2, 108.84
R / Rfree (%)	20.6 / 23.7

The structure of Crystal Structure of Sars 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 Main Protease in Complex with S217622 (pdb code 8hus). 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 Main Protease in Complex with S217622, PDB code: 8hus:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Sars 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 Main Protease in Complex with S217622 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:38.9 occ:1.00 CL2 A:7YY301 0.0 38.9 1.0 C22 A:7YY301 1.8 40.6 1.0 C21 A:7YY301 2.7 40.5 1.0 C13 A:7YY301 2.8 38.3 1.0 N12 A:7YY301 3.1 37.9 1.0 N10 A:7YY301 3.2 39.9 1.0 C11 A:7YY301 3.3 38.1 1.0 SG A:CYS145 3.5 32.8 1.0 CB A:CYS145 3.5 31.9 1.0 CD2 A:HIS41 3.6 36.1 1.0 CD2 A:LEU27 3.8 35.6 1.0 C34 A:7YY301 3.9 35.8 1.0 C20 A:7YY301 4.0 42.6 1.0 C14 A:7YY301 4.1 43.0 1.0 C08 A:7YY301 4.1 38.8 1.0 N24 A:7YY301 4.2 37.3 1.0 F33 A:7YY301 4.4 35.9 1.0 CG A:HIS41 4.5 37.1 1.0 CB A:LEU27 4.5 36.7 1.0 C32 A:7YY301 4.5 34.7 1.0 C15 A:7YY301 4.6 45.4 1.0 NE2 A:HIS41 4.6 38.8 1.0 CG A:LEU27 4.7 33.8 1.0 C26 A:7YY301 4.7 37.1 1.0 O09 A:7YY301 4.7 38.9 1.0 CB A:HIS41 4.8 38.4 1.0 O A:THR26 4.8 39.2 1.0 C25 A:7YY301 4.9 36.2 1.0 N07 A:7YY301 4.9 40.4 1.0 C35 A:7YY301 4.9 34.7 1.0 O A:HOH440 5.0 45.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Sars 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 Main Protease in Complex with S217622 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:42.8 occ:1.00 CL2 B:7YY301 0.0 42.8 1.0 C22 B:7YY301 1.8 37.2 1.0 C21 B:7YY301 2.7 38.0 1.0 C13 B:7YY301 2.8 35.8 1.0 N12 B:7YY301 3.1 42.2 1.0 N10 B:7YY301 3.2 39.3 1.0 C11 B:7YY301 3.3 40.2 1.0 SG B:CYS145 3.5 38.2 1.0 CB B:CYS145 3.6 35.4 1.0 CD2 B:HIS41 3.8 39.9 1.0 CD2 B:LEU27 3.8 32.5 1.0 C34 B:7YY301 3.9 36.8 1.0 C20 B:7YY301 4.0 38.5 1.0 C14 B:7YY301 4.1 39.5 1.0 C08 B:7YY301 4.1 37.5 1.0 N24 B:7YY301 4.2 39.3 1.0 F33 B:7YY301 4.4 38.6 1.0 C32 B:7YY301 4.5 37.4 1.0 C15 B:7YY301 4.5 39.7 1.0 CB B:LEU27 4.6 39.6 1.0 CG B:HIS41 4.6 37.7 1.0 CG B:LEU27 4.6 35.5 1.0 O B:HOH436 4.6 43.0 1.0 O B:THR26 4.7 36.2 1.0 O09 B:7YY301 4.7 36.6 1.0 NE2 B:HIS41 4.8 43.9 1.0 C26 B:7YY301 4.8 38.7 1.0 CB B:HIS41 4.8 38.0 1.0 N07 B:7YY301 4.9 38.8 1.0 C25 B:7YY301 4.9 37.0 1.0 C35 B:7YY301 4.9 37.0 1.0

C.Lin, J.Zhang, J.Li. Crystal Structure of Sars Main Protease in Complex with S217622 To Be Published.