2HHN

Cathepsin S in complex with non covalent arylaminoethyl amide.

Summary for 2HHN

• Entry DOI: 10.2210/pdb2hhn/pdb
• Related: 2F1G 2HH5
• Descriptor: Cathepsin S, SULFATE ION, N-[(1R)-1-[(BENZYLSULFONYL)METHYL]-2-{[(1S)-1-METHYL-2-{[4-(TRIFLUOROMETHOXY)PHENYL]AMINO}ETHYL]AMINO}-2-OXOETHYL]MORPHOLINE-4-CARBOXAMIDE, ... (4 entities in total)
• Functional Keywords: cathepsin s, noncovalent, inhibition, arylaminoethyl amide, protease, hydrolase
• Biological source: Homo sapiens (human)
• Cellular location: Lysosome: P25774
• Total number of polymer chains: 2
• Total formula weight: 49739.64

Authors

Spraggon, G.,Hornsby, M.,Lesley, S.A.,Tully, D.C.,Harris, J.L.,Karenewsky, D.S.,Kulathila, R.,Clark, K. (deposition date: 2006-06-28, release date: 2007-05-08, Last modification date: 2023-08-30)

Primary citation

Tully, D.C.,Liu, H.,Chatterjee, A.K.,Alper, P.B.,Epple, R.,Williams, J.A.,Roberts, M.J.,Woodmansee, D.H.,Masick, B.T.,Tumanut, C.,Li, J.,Spraggon, G.,Hornsby, M.,Chang, J.,Tuntland, T.,Hollenbeck, T.,Gordon, P.,Harris, J.L.,Karanewsky, D.S.
Synthesis and SAR of arylaminoethyl amides as noncovalent inhibitors of cathepsin S: P3 cyclic ethers
Bioorg.Med.Chem.Lett., 16:5112-5117, 2006

PubMed Abstract: The synthesis and structure-activity relationship of a series of arylaminoethyl amide cathepsin S inhibitors are reported. Optimization of P3 and P2 groups to improve overall physicochemical properties resulted in significant improvements in oral bioavailability over early lead compounds. An X-ray structure of compound 37 bound to the active site of cathepsin S is also reported.

PubMed: 16876402
DOI: 10.1016/j.bmcl.2006.07.033

Experimental method

X-RAY DIFFRACTION (1.55 Å)