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TitleDiscovery of inhibitors of the channel-activating protease prostasin (CAP1/PRSS8) utilizing structure-based design.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 18, Page 5895-5899, Year 2008
Publish dateJul 31, 2008 (structure data deposition date)
AuthorsTully, D.C. / Vidal, A. / Chatterjee, A.K. / Williams, J.A. / Roberts, M.J. / Petrassi, H.M. / Spraggon, G. / Bursulaya, B. / Pacoma, R. / Shipway, A. ...Tully, D.C. / Vidal, A. / Chatterjee, A.K. / Williams, J.A. / Roberts, M.J. / Petrassi, H.M. / Spraggon, G. / Bursulaya, B. / Pacoma, R. / Shipway, A. / Schumacher, A.M. / Danahay, H. / Harris, J.L.
External linksBioorg. Med. Chem. Lett. / PubMed:18752942
MethodsX-ray diffraction
Resolution1.6 - 1.7 Å
Structure data

PDB-3e0p:
The X-ray structure of Human Prostasin in complex with a covalent benzoxazole inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-3e16:
X-ray structure of human prostasin in complex with Benzoxazole warhead peptidomimic, lysine in P3
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-B3C:
benzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-B4C:
benzyl [(1S)-5-amino-1-{[(1S)-1-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-3-phenylpropyl]carbamoyl}pentyl]carbamate

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

Source
  • homo sapiens (human)
KeywordsHYDROLASE / PROSTASIN / PROTEASE / benzoxazole / warhead / Channel / ENaC / Cell membrane / Glycoprotein / Membrane / Secreted / Serine protease / Transmembrane / Zymogen / HCAP-1 / Channel Activating Protease / inhibitor

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