Chlorine in PDB 3e9s: A New Class of Papain-Like Protease/Deubiquitinase Inhibitors Blocks Sars Virus Replication

The structure of A New Class of Papain-Like Protease/Deubiquitinase Inhibitors Blocks Sars Virus Replication, PDB code: 3e9s was solved by A.D.Mesecar, K.Ratia, S.Pegan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.14 / 2.50
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	71.703, 90.684, 109.537, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 26.1

The structure of A New Class of Papain-Like Protease/Deubiquitinase Inhibitors Blocks Sars Virus Replication also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the A New Class of Papain-Like Protease/Deubiquitinase Inhibitors Blocks Sars Virus Replication (pdb code 3e9s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the A New Class of Papain-Like Protease/Deubiquitinase Inhibitors Blocks Sars Virus Replication, PDB code: 3e9s:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the A New Class of Papain-Like Protease/Deubiquitinase Inhibitors Blocks Sars Virus Replication


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of A New Class of Papain-Like Protease/Deubiquitinase Inhibitors Blocks Sars Virus Replication within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl319 b:48.0 occ:1.00 O A:HOH404 2.9 47.8 1.0 N A:PHE128 3.5 45.6 1.0 CG A:GLN134 3.7 45.4 1.0 CA A:GLN134 3.8 38.7 1.0 CB A:GLN134 4.0 40.1 1.0 CD2 A:PHE128 4.0 40.1 1.0 CD2 A:TYR137 4.1 43.4 1.0 CA A:LYS127 4.1 47.5 1.0 CB A:PHE128 4.2 43.8 1.0 C A:LYS127 4.3 46.8 1.0 CA A:PHE128 4.4 44.8 1.0 O A:GLN134 4.4 37.7 1.0 O A:PHE128 4.4 46.0 1.0 CG A:PHE128 4.6 41.4 1.0 C A:GLN134 4.6 38.1 1.0 CG A:LYS127 4.6 56.9 1.0 CB A:LYS127 4.7 50.0 1.0 O A:VAL126 4.7 41.3 1.0 N A:GLN134 4.8 36.3 1.0 NE2 A:GLN134 4.8 47.9 1.0 CD A:GLN134 4.8 46.0 1.0 C A:PHE128 4.9 45.6 1.0 CE2 A:TYR137 4.9 44.4 1.0 CB A:TYR137 4.9 41.4 1.0 NH1 A:ARG141 5.0 56.2 1.0 CG A:TYR137 5.0 43.0 1.0

Chlorine binding site 2 out of 2 in the A New Class of Papain-Like Protease/Deubiquitinase Inhibitors Blocks Sars Virus Replication


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of A New Class of Papain-Like Protease/Deubiquitinase Inhibitors Blocks Sars Virus Replication within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl320 b:46.8 occ:1.00 N A:LYS307 3.2 43.5 1.0 C A:PHE259 3.6 40.2 1.0 N A:LEU260 3.6 41.2 1.0 CA A:PHE259 3.7 40.0 1.0 CA A:TYR306 3.8 38.9 1.0 C A:TYR306 4.0 40.1 1.0 CB A:LYS307 4.1 49.4 1.0 N A:PHE259 4.1 42.3 1.0 CB A:TYR306 4.2 39.2 1.0 O A:THR258 4.2 45.2 1.0 CA A:LYS307 4.2 47.0 1.0 O A:PHE259 4.2 39.5 1.0 C A:THR258 4.4 43.7 1.0 CA A:LEU260 4.4 41.2 1.0 CB A:LEU260 4.5 43.0 1.0 CD1 A:TYR306 4.5 39.4 1.0 O A:LYS307 4.6 46.7 1.0 CG A:TYR306 4.8 39.8 1.0 O A:PHE305 4.9 37.2 1.0 C A:LYS307 4.9 46.6 1.0

A.D.Mesecar, K.Ratia, S.Pegan. A New Class of Papain-Like Protease/Deubiquitinase Inhibitors Blocks Sars Virus Replication To Be Published.