Chlorine in PDB 3ovx: Cathepsin S in Complex with A Covalent Inhibitor with An Aldehyde Warhead

All present enzymatic activity of Cathepsin S in Complex with A Covalent Inhibitor with An Aldehyde Warhead:
3.4.22.27;

The structure of Cathepsin S in Complex with A Covalent Inhibitor with An Aldehyde Warhead, PDB code: 3ovx was solved by X.Fradera, M.Van Zeeland, J.C.M.Uitdehaag, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	74.38 / 1.49
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	85.545, 85.545, 150.571, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 22.6

The structure of Cathepsin S in Complex with A Covalent Inhibitor with An Aldehyde Warhead also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Cathepsin S in Complex with A Covalent Inhibitor with An Aldehyde Warhead (pdb code 3ovx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Cathepsin S in Complex with A Covalent Inhibitor with An Aldehyde Warhead, PDB code: 3ovx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Cathepsin S in Complex with A Covalent Inhibitor with An Aldehyde Warhead


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cathepsin S in Complex with A Covalent Inhibitor with An Aldehyde Warhead within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl218 b:23.7 occ:0.50 CL7 A:O64218 0.0 23.7 0.5 C6 A:O64218 1.8 21.5 0.5 C1 A:O64218 2.7 22.1 0.5 C5 A:O64218 2.8 21.3 0.5 F17 A:O64218 2.9 23.1 0.5 F18 A:O64218 3.0 22.2 0.5 C16 A:O64218 3.0 22.3 0.5 C8 A:O64218 3.1 20.7 0.5 O10 A:O64218 3.2 17.4 0.5 N A:GLY165 3.3 13.8 1.0 O A:GLY69 3.3 14.4 1.0 CB A:TRP26 3.5 13.9 1.0 CA A:GLY165 3.6 13.2 1.0 SD A:MET71 3.9 17.2 1.0 CA A:TRP26 4.0 13.6 1.0 N9 A:O64218 4.0 18.9 0.5 C A:HIS164 4.0 14.8 1.0 C2 A:O64218 4.1 22.4 0.5 SG A:CYS25 4.1 22.2 1.0 C4 A:O64218 4.1 22.1 0.5 N A:TRP26 4.2 13.8 1.0 F19 A:O64218 4.3 24.5 0.5 CA A:HIS164 4.4 15.6 1.0 C A:GLY69 4.5 14.6 1.0 N A:HIS164 4.6 15.9 1.0 C3 A:O64218 4.6 21.6 0.5 CG A:TRP26 4.6 14.3 1.0 O A:HIS164 4.7 15.7 1.0 C A:ASN163 4.8 16.6 1.0 O A:ASN163 4.8 16.8 1.0 CE A:MET71 4.9 18.5 1.0 C11 A:O64218 5.0 19.8 0.5 CD1 A:TRP26 5.0 15.7 1.0

Chlorine binding site 2 out of 2 in the Cathepsin S in Complex with A Covalent Inhibitor with An Aldehyde Warhead


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cathepsin S in Complex with A Covalent Inhibitor with An Aldehyde Warhead within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl218 b:30.7 occ:0.75 CL7 B:O64218 0.0 30.7 0.8 C6 B:O64218 1.8 28.9 0.8 C1 B:O64218 2.8 29.5 0.8 C5 B:O64218 2.8 28.3 0.8 F17 B:O64218 2.8 30.4 0.8 F18 B:O64218 3.0 32.9 0.8 C16 B:O64218 3.0 30.2 0.8 C8 B:O64218 3.1 27.6 0.8 O10 B:O64218 3.2 21.7 0.8 N B:GLY165 3.4 13.6 1.0 O B:GLY69 3.6 16.1 1.0 CA B:GLY165 3.6 13.1 1.0 CB B:TRP26 3.6 14.7 1.0 SD B:MET71 3.8 17.0 1.0 CA B:TRP26 3.9 14.1 1.0 N9 B:O64218 3.9 26.9 0.8 SG B:CYS25 4.0 20.9 1.0 C2 B:O64218 4.1 29.4 0.8 C4 B:O64218 4.1 29.4 0.8 N B:TRP26 4.1 14.2 1.0 C B:HIS164 4.2 13.7 1.0 F19 B:O64218 4.3 32.5 0.8 C3 B:O64218 4.6 29.2 0.8 CA B:HIS164 4.7 13.8 1.0 C B:GLY69 4.7 15.9 1.0 CG B:TRP26 4.7 14.2 1.0 N B:HIS164 4.8 14.1 1.0 CE B:MET71 4.9 16.2 1.0 C11 B:O64218 4.9 26.3 0.8 O B:HIS164 4.9 13.9 1.0 C B:CYS25 4.9 14.9 1.0

J.Cai, J.Robinson, S.Belshaw, K.Everett, X.Fradera, M.Van Zeeland, L.Van Berkom, P.Van Rijnsbergen, L.Popplestone, M.Baugh, M.Dempster, J.Bruin, W.Hamilton, E.Kinghorn, P.Westwood, J.Kerr, Z.Rankovic, W.Arbuckle, D.J.Bennett, P.S.Jones, C.Long, I.Martin, J.C.Uitdehaag, T.Meulemans. Trifluoromethylphenyl As P2 For Ketoamide-Based Cathepsin S Inhibitors. Bioorg.Med.Chem.Lett. V. 20 6890 2010.
ISSN: ISSN 0960-894X
PubMed: 21030256
DOI: 10.1016/J.BMCL.2010.10.012