Chlorine in PDB 2hh5: Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide

All present enzymatic activity of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide:
3.4.22.27;

The structure of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide, PDB code: 2hh5 was solved by G.Spraggon, M.Hornsby, S.A.Lesley, D.C.Tully, J.L.Harris, D.S.Karenewsky, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.20 / 1.80
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	109.542, 109.542, 98.529, 90.00, 90.00, 120.00
R / Rfree (%)	17.3 / 22

The structure of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide also contains other interesting chemical elements:

Fluorine	(F)	12 atoms
Zinc	(Zn)	6 atoms

The binding sites of Chlorine atom in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide (pdb code 2hh5). 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 Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide, PDB code: 2hh5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide


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 Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl801 b:24.4 occ:1.00 ZN B:ZN601 2.2 21.5 1.0 NE2 B:GLN19 3.0 23.3 1.0 C4 B:GNQ501 3.3 17.0 1.0 ND1 B:HIS164 3.3 19.2 1.0 CE1 B:HIS164 3.4 21.5 1.0 N1 B:GNQ501 3.5 20.9 1.0 C8 B:GNQ501 3.5 21.4 1.0 NE1 B:TRP186 3.6 21.5 1.0 CD B:GLN19 3.7 25.6 1.0 SG B:CYS25 3.7 20.4 1.0 CB B:CYS25 3.7 21.1 1.0 OE1 B:GLN19 3.7 23.3 1.0 C7 B:GNQ501 3.8 18.6 1.0 C9 B:GNQ501 4.1 22.5 1.0 CZ2 B:TRP186 4.1 22.7 1.0 CE2 B:TRP186 4.2 20.4 1.0 C3 B:GNQ501 4.4 21.5 1.0 CE2 A:PHE146 4.4 28.9 1.0 CD2 A:LEU147 4.4 30.6 1.0 CA B:GLY23 4.5 22.0 1.0 N B:CYS25 4.6 20.4 1.0 CD1 A:LEU147 4.6 25.2 1.0 CG B:HIS164 4.7 19.5 1.0 NE2 B:HIS164 4.7 19.7 1.0 CA B:CYS25 4.7 20.1 1.0 CD2 A:PHE146 4.7 28.4 1.0 CD1 B:TRP186 4.7 21.6 1.0 CG A:LEU147 4.8 25.5 1.0 C B:GLY23 4.9 22.9 1.0 CG B:GLN19 5.0 27.6 1.0 O B:CYS22 5.0 24.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide


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 Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl802 b:24.8 occ:1.00 ZN A:ZN701 2.3 22.8 1.0 NE2 A:GLN19 3.0 25.1 1.0 C4 A:GNQ401 3.2 20.6 1.0 N1 A:GNQ401 3.4 21.2 1.0 ND1 A:HIS164 3.4 22.9 1.0 CE1 A:HIS164 3.5 21.5 1.0 C8 A:GNQ401 3.5 23.1 1.0 NE1 A:TRP186 3.6 23.8 1.0 C7 A:GNQ401 3.7 23.9 1.0 SG A:CYS25 3.7 23.6 1.0 CD A:GLN19 3.7 31.1 1.0 CB A:CYS25 3.8 24.8 1.0 OE1 A:GLN19 3.9 24.6 1.0 C9 A:GNQ401 4.0 23.8 1.0 CZ2 A:TRP186 4.1 21.3 1.0 CD2 B:LEU147 4.1 25.9 1.0 CE2 A:TRP186 4.2 21.7 1.0 CE2 B:PHE146 4.3 28.8 1.0 C3 A:GNQ401 4.4 22.2 1.0 CA A:GLY23 4.4 26.4 1.0 CD1 B:LEU147 4.5 25.1 1.0 N A:CYS25 4.6 25.0 1.0 CG A:HIS164 4.7 20.6 1.0 CD2 B:PHE146 4.7 26.1 1.0 CG B:LEU147 4.7 23.8 1.0 NE2 A:HIS164 4.7 20.4 1.0 CD1 A:TRP186 4.8 23.1 1.0 CA A:CYS25 4.8 25.6 1.0 C A:GLY23 4.9 26.2 1.0 O A:CYS22 4.9 26.0 1.0 CG A:GLN19 4.9 30.8 1.0 C10 A:GNQ401 5.0 23.5 1.0

D.C.Tully, H.Liu, A.K.Chatterjee, P.B.Alper, R.Epple, J.A.Williams, M.J.Roberts, D.H.Woodmansee, B.T.Masick, C.Tumanut, J.Li, G.Spraggon, M.Hornsby, J.Chang, T.Tuntland, T.Hollenbeck, P.Gordon, J.L.Harris, D.S.Karanewsky. Synthesis and Sar of Arylaminoethyl Amides As Noncovalent Inhibitors of Cathepsin S: P3 Cyclic Ethers. Bioorg.Med.Chem.Lett. V. 16 5112 2006.
ISSN: ISSN 0960-894X
PubMed: 16876402
DOI: 10.1016/J.BMCL.2006.07.033