Chlorine in PDB 4bs6: Mouse Cathepsin S with Covalent Ligand

All present enzymatic activity of Mouse Cathepsin S with Covalent Ligand:
3.4.22.27;

The structure of Mouse Cathepsin S with Covalent Ligand, PDB code: 4bs6 was solved by D.W.Banner, J.Benz, B.Gsell, M.Stihle, A.Ruf, W.Haap, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.15 / 1.20
Space group	P 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	33.270, 66.740, 97.960, 90.00, 90.36, 90.00
R / Rfree (%)	12.193 / 15.497

The structure of Mouse Cathepsin S with Covalent Ligand also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Mouse Cathepsin S with Covalent Ligand (pdb code 4bs6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Mouse Cathepsin S with Covalent Ligand, PDB code: 4bs6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Mouse Cathepsin S with Covalent Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mouse Cathepsin S with Covalent Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1342 b:22.9 occ:1.00 CL A:JG71342 0.0 22.9 1.0 C15 A:JG71342 1.7 13.1 1.0 C18 A:JG71342 2.6 13.3 1.0 H18 A:JG71342 2.7 13.4 1.0 C6 A:JG71342 2.7 11.7 1.0 O A:HOH2134 2.8 11.2 1.0 H5 A:JG71342 2.9 11.6 1.0 O23 A:JG71342 3.0 14.5 1.0 S2 A:JG71342 3.2 12.2 1.0 HE2 A:MET194 3.3 11.7 1.0 HD2 A:TYR193 3.3 12.7 1.0 HB3 A:TYR334 3.4 10.6 1.0 HE3 A:MET194 3.5 11.5 1.0 C5 A:JG71342 3.5 11.3 1.0 HB2 A:TYR334 3.6 11.1 1.0 CE A:MET194 3.8 11.8 1.0 CB A:TYR334 3.9 10.9 1.0 C19 A:JG71342 3.9 14.3 1.0 C22 A:JG71342 4.0 12.8 1.0 O A:HOH2139 4.1 20.0 1.0 CD1 A:TYR193 4.2 12.8 1.0 HA3 A:GLY260 4.2 8.7 1.0 HA A:TYR193 4.3 11.3 1.0 O A:HOH2343 4.3 13.0 1.0 H A:MET194 4.3 10.3 1.0 C30 A:JG71342 4.4 13.2 1.0 SD A:MET194 4.5 11.2 1.0 HE2 A:TYR193 4.5 13.9 1.0 CG A:TYR334 4.5 11.7 1.0 H91C A:JG71342 4.5 12.7 1.0 C9 A:JG71342 4.5 12.2 1.0 O24 A:JG71342 4.6 13.7 1.0 HD2 A:TYR334 4.6 12.4 1.0 H322 A:JG71342 4.6 19.2 1.0 HB3 A:TYR193 4.6 11.5 1.0 O A:TYR334 4.6 10.5 1.0 HE1 A:MET194 4.7 12.0 1.0 C10 A:JG71342 4.7 11.7 1.0 O A:HOH2233 4.7 31.4 1.0 H92C A:JG71342 4.7 12.2 1.0 HG23 A:VAL285 4.8 11.7 1.0 H101 A:JG71342 4.8 11.8 1.0 CE1 A:TYR193 4.8 14.2 1.0 HG22 A:VAL285 4.8 11.5 1.0 CD2 A:TYR334 4.8 12.4 1.0 H A:GLY260 4.9 8.5 1.0 CA A:GLY260 4.9 8.7 1.0 H22 A:JG71342 4.9 12.8 1.0 HA2 A:GLY260 4.9 8.6 1.0 N A:GLY260 5.0 8.3 1.0

Chlorine binding site 2 out of 2 in the Mouse Cathepsin S with Covalent Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mouse Cathepsin S with Covalent Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1341 b:23.5 occ:1.00 CL B:JG71341 0.0 23.5 1.0 C15 B:JG71341 1.7 14.8 1.0 C18 B:JG71341 2.6 16.1 1.0 H18 B:JG71341 2.7 16.2 1.0 C6 B:JG71341 2.8 12.9 1.0 O B:HOH2135 2.8 13.0 1.0 H5 B:JG71341 2.9 12.0 1.0 O23 B:JG71341 3.0 14.2 1.0 HE2 B:MET194 3.2 12.1 1.0 S2 B:JG71341 3.2 12.6 1.0 HD2 B:TYR193 3.3 14.4 1.0 HB2 B:TYR334 3.5 14.0 1.0 HE3 B:MET194 3.5 11.8 1.0 HB3 B:TYR334 3.6 13.8 1.0 C5 B:JG71341 3.6 11.6 1.0 CE B:MET194 3.8 12.2 1.0 C19 B:JG71341 3.9 17.2 1.0 CB B:TYR334 4.0 14.1 1.0 C22 B:JG71341 4.0 14.7 1.0 O B:HOH2138 4.0 20.9 1.0 HA3 B:GLY260 4.1 8.6 1.0 CD1 B:TYR193 4.2 14.4 1.0 HA B:TYR193 4.2 13.1 1.0 H B:MET194 4.2 12.4 1.0 O B:HOH2352 4.4 15.9 1.0 SD B:MET194 4.4 11.6 1.0 C30 B:JG71341 4.5 16.4 1.0 CG B:TYR334 4.5 15.4 1.0 H91C B:JG71341 4.5 12.7 1.0 H322 B:JG71341 4.5 20.0 1.0 C9 B:JG71341 4.5 12.3 1.0 HE2 B:TYR193 4.6 16.2 1.0 HD2 B:TYR334 4.6 16.9 1.0 HE1 B:MET194 4.6 12.3 1.0 HB3 B:TYR193 4.6 13.6 1.0 O24 B:JG71341 4.6 14.8 1.0 O B:TYR334 4.7 13.7 1.0 H92C B:JG71341 4.7 12.3 1.0 C10 B:JG71341 4.7 11.2 1.0 HG23 B:VAL285 4.8 11.9 1.0 CD2 B:TYR334 4.8 17.9 1.0 H101 B:JG71341 4.8 11.2 1.0 HG22 B:VAL285 4.8 11.5 1.0 H B:GLY260 4.8 8.4 1.0 CA B:GLY260 4.8 8.7 1.0 CE1 B:TYR193 4.8 16.5 1.0 O B:HOH2229 4.9 30.7 1.0 H22 B:JG71341 4.9 14.4 1.0 HA2 B:GLY260 4.9 8.5 1.0 N B:GLY260 4.9 8.2 1.0 HB2 B:MET194 5.0 11.0 1.0

W.Haap, D.W.Banner. Cathepsin S Nitrile Inhibitors To Be Published.