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Structure paper

TitleSynthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 21, Page 537-541, Year 2011
Publish dateAug 17, 2010 (structure data deposition date)
AuthorsMarcin, L.R. / Higgins, M.A. / Zusi, F.C. / Zhang, Y. / Dee, M.F. / Parker, M.F. / Muckelbauer, J.K. / Camac, D.M. / Morin, P.E. / Ramamurthy, V. ...Marcin, L.R. / Higgins, M.A. / Zusi, F.C. / Zhang, Y. / Dee, M.F. / Parker, M.F. / Muckelbauer, J.K. / Camac, D.M. / Morin, P.E. / Ramamurthy, V. / Tebben, A.J. / Lentz, K.A. / Grace, J.E. / Marcinkeviciene, J.A. / Kopcho, L.M. / Burton, C.R. / Barten, D.M. / Toyn, J.H. / Meredith, J.E. / Albright, C.F. / Bronson, J.J. / Macor, J.E. / Thompson, L.A.
External linksBioorg. Med. Chem. Lett. / PubMed:21078556
MethodsX-ray diffraction
Resolution2.01 - 2.1 Å
Structure data

PDB-3ohf:
Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with bms-655295 aka n~3~-((1s,2r)-1- benzyl-2-hydroxy-3-((3-methoxybenzyl)amino)propyl)-n~1~, n~1~-dibutyl-1h-indole-1,3-dicarboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-3ohh:
Crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with bms-681889 aka n~1~-butyl-5-cyano- n~3~-((1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-((3- methoxybenzyl)amino)propyl)-n~1~-methyl-1h-indole-1,3- dicarboxamide
Method: X-RAY DIFFRACTION / Resolution: 2.01 Å

Chemicals

ChemComp-3HF:
N~3~-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~,N~1~-dibutyl-1H-indole-1,3-dicarboxamide

ChemComp-IOD:
IODIDE ION

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-3HH:
N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methyl-1H-indole-1,3-dicarboxamide

ChemComp-SO4:
SULFATE ION

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Alzheimer's disease / beta-secretase / memapsin 2 / aspartic protease / hydrolase-hydrolase inhibitor complex

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