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TitleDesign and Synthesis of Reversible Inhibitors of Cathepsin S: alpha,alpha-Disubstitution at the P1 Residue Provides Potent Inhibitors in Cellular Assays and In Vivo Models of Antigen Presentation
Journal, issue, pagesTo be Published
Publish dateSep 13, 2007 (structure data deposition date)
AuthorsWard, Y.D. / Emmanuel, M.J. / Thomson, D.S. / Liu, W. / Bekkali, Y. / Frye, L.L. / Girardot, M. / Morwick, T. / Young, E.R.R. / Zindell, R. ...Ward, Y.D. / Emmanuel, M.J. / Thomson, D.S. / Liu, W. / Bekkali, Y. / Frye, L.L. / Girardot, M. / Morwick, T. / Young, E.R.R. / Zindell, R. / Hrapchak, M. / DeTuri, M. / White, A. / Crane, K.M. / White, D.M. / Wang, Y. / Hao, M.-H. / Grygon, C.A. / Labadia, M.E. / Wildeson, J. / Freeman, D. / Nelson, R. / Capolino, A. / Peterson, J.D. / Raymond, E.L. / Brown, M.L. / Spero, D.M.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.97 - 2 Å
Structure data

PDB-2r9m:
Cathepsin S complexed with Compound 15
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

PDB-2r9n:
Cathepsin S complexed with Compound 26
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-2r9o:
Cathepsin S complexed with Compound 8
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-Y11:
N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide

ChemComp-HOH:
WATER

ChemComp-Y14:
N-[(1S)-2-{[(3S)-1-benzyl-3-cyanopyrrolidin-3-yl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide

ChemComp-Y15:
N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE / CATHEPSIN / PROTEASE / Glycoprotein / Lysosome / Polymorphism / Thiol protease / Zymogen

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