Chlorine in PDB 8huu: Crystal Structure of Hcov-NL63 Main Protease with S217622

The structure of Crystal Structure of Hcov-NL63 Main Protease with S217622, PDB code: 8huu was solved by X.Y.Zeng, J.Zhang, J.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.94 / 1.71
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.866, 81.803, 64.108, 90, 108.49, 90
R / Rfree (%)	18.8 / 21.7

The structure of Crystal Structure of Hcov-NL63 Main Protease with S217622 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Crystal Structure of Hcov-NL63 Main Protease with S217622 (pdb code 8huu). 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 Hcov-NL63 Main Protease with S217622, PDB code: 8huu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Hcov-NL63 Main Protease 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 Hcov-NL63 Main Protease with S217622 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:24.2 occ:1.00 CL2 A:7YY401 0.0 24.2 1.0 C22 A:7YY401 1.8 23.7 1.0 C21 A:7YY401 2.7 19.9 1.0 C13 A:7YY401 2.8 23.1 1.0 N12 A:7YY401 3.1 23.9 1.0 C11 A:7YY401 3.3 22.4 1.0 N10 A:7YY401 3.3 22.5 1.0 CB A:CYS144 3.5 18.2 1.0 CD2 A:HIS41 3.6 24.5 1.0 SG A:CYS144 3.6 19.4 1.0 C34 A:7YY401 3.9 23.6 1.0 C20 A:7YY401 4.0 22.2 1.0 C14 A:7YY401 4.1 26.3 1.0 C08 A:7YY401 4.1 22.4 1.0 CD2 A:LEU27 4.1 15.4 1.0 N24 A:7YY401 4.1 22.6 1.0 CG A:HIS41 4.5 23.3 1.0 F33 A:7YY401 4.5 25.9 1.0 CB A:LEU27 4.5 16.0 1.0 C32 A:7YY401 4.5 25.6 1.0 NE2 A:HIS41 4.5 26.6 1.0 C15 A:7YY401 4.6 25.5 1.0 C26 A:7YY401 4.6 26.6 1.0 O A:HOH531 4.6 23.9 1.0 CB A:HIS41 4.7 22.5 1.0 O09 A:7YY401 4.7 20.3 1.0 CG A:LEU27 4.8 15.4 1.0 C25 A:7YY401 4.8 23.2 1.0 N07 A:7YY401 4.8 23.4 1.0 C35 A:7YY401 4.8 25.5 1.0 CG2 A:THR25 4.9 21.8 1.0 O A:VAL26 4.9 18.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Hcov-NL63 Main Protease 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 Hcov-NL63 Main Protease with S217622 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:25.3 occ:1.00 CL2 B:7YY401 0.0 25.3 1.0 C22 B:7YY401 1.8 26.3 1.0 C21 B:7YY401 2.7 23.4 1.0 C13 B:7YY401 2.8 26.4 1.0 N12 B:7YY401 3.2 26.3 1.0 C11 B:7YY401 3.3 25.6 1.0 N10 B:7YY401 3.3 24.9 1.0 CD2 B:HIS41 3.5 25.5 1.0 CB B:CYS144 3.5 17.7 1.0 SG B:CYS144 3.6 19.4 1.0 C34 B:7YY401 3.9 25.3 1.0 C20 B:7YY401 4.0 25.3 1.0 CD2 B:LEU27 4.1 15.8 1.0 C14 B:7YY401 4.1 31.5 1.0 C08 B:7YY401 4.1 22.1 1.0 N24 B:7YY401 4.1 22.6 1.0 CG B:HIS41 4.4 24.5 1.0 CB B:LEU27 4.5 18.5 1.0 NE2 B:HIS41 4.5 27.6 1.0 C32 B:7YY401 4.6 26.2 1.0 C15 B:7YY401 4.6 29.2 1.0 F33 B:7YY401 4.6 27.3 1.0 CB B:HIS41 4.6 22.2 1.0 C26 B:7YY401 4.6 25.2 1.0 CG B:LEU27 4.7 16.2 1.0 O09 B:7YY401 4.7 24.2 1.0 N07 B:7YY401 4.8 22.3 1.0 C25 B:7YY401 4.8 26.4 1.0 C35 B:7YY401 4.8 24.5 1.0 O B:VAL26 4.9 19.4 1.0 CG2 B:THR25 4.9 20.0 1.0

X.Y.Zeng, J.Zhang, J.Li. Crystal Structure of Hcov-NL63 Main Protease with S217622 To Be Published.