Chlorine in PDB 4bpv: 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: 4bpv 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)	45.11 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	72.855, 128.917, 97.132, 90.00, 97.44, 90.00
R / Rfree (%)	21.225 / 25.537

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

Fluorine

(F)

30 atoms

The binding sites of Chlorine atom in the Mouse Cathepsin S with Covalent Ligand (pdb code 4bpv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Mouse Cathepsin S with Covalent Ligand, PDB code: 4bpv:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 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:Cl1341 b:48.2 occ:1.00 CL A:OFH1341 0.0 48.2 1.0 C16 A:OFH1341 1.8 28.0 1.0 C21 A:OFH1341 2.6 30.2 1.0 O A:HOH2098 2.8 15.3 1.0 C6 A:OFH1341 2.8 23.1 1.0 O22 A:OFH1341 3.0 21.8 1.0 S2 A:OFH1341 3.2 21.8 1.0 C5 A:OFH1341 3.4 21.3 1.0 CB A:TYR334 3.9 19.0 1.0 C29 A:OFH1341 3.9 27.7 1.0 C20 A:OFH1341 4.0 23.0 1.0 CD1 A:TYR193 4.0 24.2 1.0 CE A:MET194 4.1 17.4 1.0 C9 A:OFH1341 4.3 20.7 1.0 CG A:TYR334 4.4 21.1 1.0 C38 A:OFH1341 4.4 26.0 1.0 CD2 A:TYR334 4.6 21.9 1.0 O23 A:OFH1341 4.6 20.6 1.0 O A:HOH2252 4.6 20.4 1.0 SD A:MET194 4.7 18.2 1.0 C10 A:OFH1341 4.7 19.9 1.0 O A:TYR334 4.7 21.5 1.0 CE1 A:TYR193 4.8 24.5 1.0 CA A:TYR193 4.8 20.2 1.0 O A:HOH2153 4.9 38.4 1.0 CB A:TYR193 4.9 23.0 1.0 CG A:TYR193 5.0 22.5 1.0

Chlorine binding site 2 out of 5 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:60.0 occ:1.00 CL B:OFH1341 0.0 60.0 1.0 C16 B:OFH1341 1.8 32.1 1.0 C6 B:OFH1341 2.7 28.1 1.0 O22 B:OFH1341 2.8 24.2 1.0 C21 B:OFH1341 2.8 30.6 1.0 O B:HOH2064 2.8 18.5 1.0 S2 B:OFH1341 3.1 24.9 1.0 C5 B:OFH1341 3.4 22.4 1.0 CE B:MET194 3.8 22.3 1.0 CB B:TYR334 3.8 23.1 1.0 C20 B:OFH1341 4.0 28.5 1.0 O B:HOH2065 4.0 39.9 1.0 C29 B:OFH1341 4.1 29.9 1.0 CD1 B:TYR193 4.2 23.0 1.0 O B:HOH2172 4.3 26.3 1.0 C9 B:OFH1341 4.4 21.8 1.0 CG B:TYR334 4.4 23.5 1.0 SD B:MET194 4.4 22.0 1.0 O23 B:OFH1341 4.5 25.7 1.0 C38 B:OFH1341 4.6 29.3 1.0 O B:TYR334 4.6 26.9 1.0 C10 B:OFH1341 4.7 22.1 1.0 O B:HOH2060 4.8 41.8 1.0 CE1 B:TYR193 4.8 23.1 1.0 CD2 B:TYR334 4.8 24.6 1.0 CA B:GLY260 5.0 21.1 1.0

Chlorine binding site 3 out of 5 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 3 of Mouse Cathepsin S with Covalent Ligand within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1341 b:75.0 occ:1.00 CL C:OFH1341 0.0 75.0 1.0 C16 C:OFH1341 1.8 40.2 1.0 O C:HOH2064 2.5 17.4 1.0 C21 C:OFH1341 2.7 39.4 1.0 C6 C:OFH1341 2.8 33.2 1.0 O22 C:OFH1341 3.0 26.8 1.0 S2 C:OFH1341 3.2 24.4 1.0 C5 C:OFH1341 3.5 23.2 1.0 CB C:TYR334 3.9 25.6 1.0 O C:HOH2066 4.0 32.3 1.0 C29 C:OFH1341 4.0 37.4 1.0 CD1 C:TYR193 4.0 26.0 1.0 CE C:MET194 4.0 23.3 1.0 C20 C:OFH1341 4.1 32.5 1.0 O C:HOH2165 4.3 23.7 1.0 C9 C:OFH1341 4.3 25.0 1.0 SD C:MET194 4.5 24.4 1.0 CG C:TYR334 4.5 26.5 1.0 C38 C:OFH1341 4.5 36.7 1.0 O23 C:OFH1341 4.6 24.5 1.0 O C:TYR334 4.7 29.8 1.0 C10 C:OFH1341 4.7 23.4 1.0 CE1 C:TYR193 4.8 27.5 1.0 N C:MET194 4.9 23.3 1.0 CB C:TYR193 4.9 23.8 1.0 CA C:TYR193 4.9 24.1 1.0 CG C:TYR193 4.9 25.2 1.0 CD2 C:TYR334 4.9 29.5 1.0

Chlorine binding site 4 out of 5 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 4 of Mouse Cathepsin S with Covalent Ligand within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1341 b:61.4 occ:1.00 CL D:OFH1341 0.0 61.4 1.0 C16 D:OFH1341 1.8 31.9 1.0 O D:HOH2049 2.7 16.3 1.0 C21 D:OFH1341 2.7 31.1 1.0 C6 D:OFH1341 2.8 29.6 1.0 O22 D:OFH1341 3.0 25.9 1.0 S2 D:OFH1341 3.2 26.1 1.0 C5 D:OFH1341 3.4 26.2 1.0 CE D:MET194 3.9 27.0 1.0 CB D:TYR334 4.0 22.0 1.0 C29 D:OFH1341 4.1 32.3 1.0 C20 D:OFH1341 4.1 27.7 1.0 CD1 D:TYR193 4.1 25.2 1.0 C9 D:OFH1341 4.4 25.1 1.0 SD D:MET194 4.4 27.8 1.0 C38 D:OFH1341 4.6 28.8 1.0 O D:HOH2156 4.6 26.0 1.0 C10 D:OFH1341 4.6 24.2 1.0 CG D:TYR334 4.6 22.6 1.0 O23 D:OFH1341 4.6 26.8 1.0 O D:TYR334 4.7 24.7 1.0 CE1 D:TYR193 4.8 26.0 1.0 CD2 D:TYR334 4.8 22.0 1.0 N D:MET194 4.9 25.6 1.0 CA D:TYR193 4.9 24.8 1.0

Chlorine binding site 5 out of 5 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 5 of Mouse Cathepsin S with Covalent Ligand within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl1341 b:67.4 occ:1.00 CL E:OFH1341 0.0 67.4 1.0 C16 E:OFH1341 1.8 43.2 1.0 C6 E:OFH1341 2.7 39.1 1.0 C21 E:OFH1341 2.7 45.2 1.0 O E:HOH2040 2.8 26.1 1.0 O22 E:OFH1341 2.8 40.5 1.0 S2 E:OFH1341 3.1 36.1 1.0 C5 E:OFH1341 3.6 32.0 1.0 CB E:TYR334 3.8 35.8 1.0 C20 E:OFH1341 4.0 39.6 1.0 C29 E:OFH1341 4.0 44.2 1.0 CE E:MET194 4.2 32.9 1.0 CD1 E:TYR193 4.3 38.1 1.0 CG E:TYR334 4.4 37.0 1.0 O23 E:OFH1341 4.5 33.7 1.0 C38 E:OFH1341 4.5 41.2 1.0 C9 E:OFH1341 4.5 29.8 1.0 CD2 E:TYR334 4.6 40.7 1.0 O E:HOH2114 4.7 34.0 1.0 SD E:MET194 4.7 33.6 1.0 O E:TYR334 4.7 30.9 1.0 C10 E:OFH1341 4.8 29.9 1.0 CE1 E:TYR193 4.8 38.9 1.0 CA E:GLY260 4.9 29.1 1.0

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