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TitleStructure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer's Disease.
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 9156-9169, Year 2012
Publish dateJun 26, 2012 (structure data deposition date)
AuthorsHuang, H. / La, D.S. / Cheng, A.C. / Whittington, D.A. / Patel, V.F. / Chen, K. / Dineen, T.A. / Epstein, O. / Graceffa, R. / Hickman, D. ...Huang, H. / La, D.S. / Cheng, A.C. / Whittington, D.A. / Patel, V.F. / Chen, K. / Dineen, T.A. / Epstein, O. / Graceffa, R. / Hickman, D. / Kiang, Y.H. / Louie, S. / Luo, Y. / Wahl, R.C. / Wen, P.H. / Wood, S. / Fremeau, R.T.
External linksJ. Med. Chem. / PubMed:22928914
MethodsX-ray diffraction
Resolution1.95 - 2.3 Å
Structure data

PDB-4fri:
Crystal structure of BACE1 in complex with biarylspiro aminooxazoline 6
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-4frj:
Crystal structure of BACE1 in complex with aminooxazoline xanthene 9l
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-4frk:
Crystal structure of BACE1 in complex with aminooxazoline xanthene 11a
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-IOD:
IODIDE ION

ChemComp-DWA:
(4R)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine

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

ChemComp-HOH:
WATER

ChemComp-DWB:
(4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine

ChemComp-GOL:
GLYCEROL

ChemComp-DWD:
(4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine

Source
  • homo sapiens (human)
KeywordsHYDROLASE/INHIBITOR / membrane protein / Alzheimer's disease / aspartic protease / HYDROLASE-INHIBITOR complex

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