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Structure paper

TitleHydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 23, Page 4459-4464, Year 2013
Publish dateApr 18, 2013 (structure data deposition date)
AuthorsPennington, L.D. / Whittington, D.A. / Bartberger, M.D. / Jordan, S.R. / Monenschein, H. / Nguyen, T.T. / Yang, B.H. / Xue, Q.M. / Vounatsos, F. / Wahl, R.C. ...Pennington, L.D. / Whittington, D.A. / Bartberger, M.D. / Jordan, S.R. / Monenschein, H. / Nguyen, T.T. / Yang, B.H. / Xue, Q.M. / Vounatsos, F. / Wahl, R.C. / Chen, K. / Wood, S. / Citron, M. / Patel, V.F. / Hitchcock, S.A. / Zhong, W.
External linksBioorg. Med. Chem. Lett. / PubMed:23769639
MethodsX-ray diffraction
Resolution1.91 - 2.39 Å
Structure data

PDB-4k8s:
Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity
Method: X-RAY DIFFRACTION / Resolution: 2.39 Å

PDB-4k9h:
Bace-1 inhibitor complex
Method: X-RAY DIFFRACTION / Resolution: 2.29 Å

PDB-4ke0:
Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 13
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-4ke1:
Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 19
Method: X-RAY DIFFRACTION / Resolution: 1.91 Å

Chemicals

ChemComp-1QT:
(3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one

ChemComp-1QU:
1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide

ChemComp-HOH:
WATER

ChemComp-1R8:
(3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one

ChemComp-GOL:
GLYCEROL

ChemComp-SO4:
SULFATE ION

ChemComp-IOD:
IODIDE ION

ChemComp-1R6:
(12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione

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

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