2F1G

Cathepsin S in complex with non-covalent 2-(Benzoxazol-2-ylamino)-acetamide

Summary for 2F1G

• Entry DOI: 10.2210/pdb2f1g/pdb
• Descriptor: Cathepsin S, N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE, GLYCEROL, ... (4 entities in total)
• Functional Keywords: cathepsin s, noncovalent, inhibition, 2-(benzooxazol-2-ylamino) acetamides, hydrolase
• Biological source: Homo sapiens (human)
• Cellular location: Lysosome: P25774
• Total number of polymer chains: 2
• Total formula weight: 49747.97

Authors

Spraggon, G.,Hornsby, M.,Lesley, S.A.,Tully, D.C.,Harris, J.L.,Karenewsky, D.S.,Kulathila, R.,Clark, K. (deposition date: 2005-11-14, release date: 2006-04-04, Last modification date: 2024-10-09)

Primary citation

Tully, D.C.,Liu, H.,Alper, P.B.,Chatterjee, A.K.,Epple, R.,Roberts, M.J.,Williams, J.A.,Nguyen, K.T.,Woodmansee, D.H.,Tumanut, C.,Li, J.,Spraggon, G.,Chang, J.,Tuntland, T.,Harris, J.L.,Karanewsky, D.S.
Synthesis and evaluation of arylaminoethyl amides as noncovalent inhibitors of cathepsin S. Part 3: Heterocyclic P3.
Bioorg.Med.Chem.Lett., 16:1975-1980, 2006

PubMed Abstract: A series of N(alpha)-2-benzoxazolyl-alpha-amino acid-(arylaminoethyl)amides were identified as potent, selective, and noncovalent inhibitors of cathepsin S. Structure-activity relationships including strategies for modulating the selectivities among cathepsins S, K, and L, and in vivo pharmacokinetics are discussed. A X-ray structure of compound 3 bound to the active site of cathepsin S is also reported.

PubMed: 16446091
DOI: 10.1016/j.bmcl.2005.12.095

Experimental method

X-RAY DIFFRACTION (1.9 Å)