Chlorine in PDB 8hut: Crystal Structure of Mers Main Protease in Complex with S217622

The structure of Crystal Structure of Mers Main Protease in Complex with S217622, PDB code: 8hut 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)	61.36 / 1.98
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	80.201, 95.284, 98.678, 90, 90, 90
R / Rfree (%)	21.4 / 25.4

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

Chlorine binding site 1 out of 2 in the Crystal Structure of Mers 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 Mers Main Protease in Complex with S217622 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:27.6 occ:1.00 CL2 A:7YY401 0.0 27.6 1.0 C22 A:7YY401 1.8 24.8 1.0 C21 A:7YY401 2.7 28.0 1.0 C13 A:7YY401 2.8 29.2 1.0 N12 A:7YY401 3.1 29.4 1.0 N10 A:7YY401 3.3 27.2 1.0 C11 A:7YY401 3.3 29.5 1.0 CB A:ALA148 3.4 30.1 1.0 CD2 A:HIS41 3.8 31.2 1.0 CD2 A:LEU27 3.8 19.3 1.0 C34 A:7YY401 3.8 29.3 1.0 C20 A:7YY401 4.0 30.9 1.0 C08 A:7YY401 4.1 26.0 1.0 N24 A:7YY401 4.1 29.0 1.0 C14 A:7YY401 4.1 28.0 1.0 F33 A:7YY401 4.2 27.4 1.0 C32 A:7YY401 4.3 30.6 1.0 CE A:MET25 4.5 28.7 1.0 CB A:LEU27 4.6 23.1 1.0 C15 A:7YY401 4.6 32.6 1.0 C26 A:7YY401 4.6 31.4 1.0 CG A:HIS41 4.7 28.2 1.0 NE2 A:HIS41 4.7 31.8 1.0 O09 A:7YY401 4.7 28.6 1.0 CG A:LEU27 4.7 24.4 1.0 N07 A:7YY401 4.8 26.8 1.0 C35 A:7YY401 4.8 28.6 1.0 C25 A:7YY401 4.8 29.5 1.0 O A:HOH527 4.8 30.7 1.0 CA A:ALA148 4.9 22.0 1.0 CB A:HIS41 5.0 28.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Mers 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 Mers Main Protease in Complex with S217622 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:26.6 occ:1.00 CL2 B:7YY401 0.0 26.6 1.0 C22 B:7YY401 1.8 28.6 1.0 C21 B:7YY401 2.7 23.4 1.0 C13 B:7YY401 2.8 28.4 1.0 N12 B:7YY401 3.2 25.8 1.0 C11 B:7YY401 3.3 29.7 1.0 N10 B:7YY401 3.3 24.6 1.0 CB B:ALA148 3.4 25.8 1.0 CD2 B:HIS41 3.7 27.7 1.0 CD2 B:LEU27 3.7 20.6 1.0 C34 B:7YY401 3.8 28.3 1.0 C20 B:7YY401 4.0 27.0 1.0 C14 B:7YY401 4.1 29.3 1.0 N24 B:7YY401 4.2 30.0 1.0 C08 B:7YY401 4.2 27.3 1.0 F33 B:7YY401 4.3 25.8 1.0 C32 B:7YY401 4.4 28.8 1.0 CE B:MET25 4.5 32.6 1.0 CB B:LEU27 4.5 19.0 1.0 CG B:HIS41 4.6 30.0 1.0 C15 B:7YY401 4.6 30.8 1.0 CG B:LEU27 4.6 20.7 1.0 C26 B:7YY401 4.6 27.2 1.0 NE2 B:HIS41 4.6 27.9 1.0 O B:HOH520 4.6 30.8 1.0 CB B:HIS41 4.8 27.6 1.0 C25 B:7YY401 4.8 27.5 1.0 O09 B:7YY401 4.8 28.7 1.0 O B:THR26 4.9 23.6 1.0 C35 B:7YY401 4.9 27.9 1.0 N07 B:7YY401 4.9 28.0 1.0 CA B:ALA148 5.0 18.6 1.0

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