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Structure paper

TitleDiscovery of Cathepsin S Inhibitor LY3000328 for the Treatment of Abdominal Aortic Aneurysm.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 5, Page 1138-1142, Year 2014
Publish dateMar 24, 2014 (structure data deposition date)
AuthorsJadhav, P.K. / Schiffler, M.A. / Gavardinas, K. / Kim, E.J. / Matthews, D.P. / Staszak, M.A. / Coffey, D.S. / Shaw, B.W. / Cassidy, K.C. / Brier, R.A. ...Jadhav, P.K. / Schiffler, M.A. / Gavardinas, K. / Kim, E.J. / Matthews, D.P. / Staszak, M.A. / Coffey, D.S. / Shaw, B.W. / Cassidy, K.C. / Brier, R.A. / Zhang, Y. / Christie, R.M. / Matter, W.F. / Qing, K. / Durbin, J.D. / Wang, Y. / Deng, G.G.
External linksAcs Med. Chem. Lett. / PubMed:25313327
MethodsX-ray diffraction
Resolution1.58 - 1.8 Å
Structure data

PDB-4p6e:
Crystal Structure of Human Cathepsin S Bound to a Non-covalent Inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-4p6g:
Crystal Structure of Human Cathepsin S Bound to a Non-covalent Inhibitor.
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

Chemicals

ChemComp-SO4:
SULFATE ION

ChemComp-2FC:
N-[(8R)-8-(benzoylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-methylpiperazine-1-carboxamide

ChemComp-HOH:
WATER

ChemComp-2FZ:
(3R,4S)-4-[(4-fluorobenzoyl)amino]-6-[4-(oxetan-3-yl)piperazin-1-yl]-3,4-dihydro-2H-chromen-3-yl methylcarbamate

Source
  • homo sapiens (human)
Keywordshydrolase/hydrolase inhibitor / cysteine protease / cathepsin S / inhibitor / non-covalent / hydrolase-hydrolase inhibitor complex / cathespsin S / non-covalent inhibitor

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