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Structure paper

TitleHighly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: design, synthesis and X-ray crystal structures of enzyme inhibitor complexes.
Journal, issue, pagesBioorg. Med. Chem., Vol. 20, Page 4377-4389, Year 2012
Publish dateFeb 13, 2012 (structure data deposition date)
AuthorsSandgren, V. / Agback, T. / Johansson, P.O. / Lindberg, J. / Kvarnstrom, I. / Samuelsson, B. / Belda, O. / Dahlgren, A.
External linksBioorg. Med. Chem. / PubMed:22698785
MethodsX-ray diffraction
Resolution1.8 - 1.9 Å
Structure data

PDB-4dpf:
BACE-1 in complex with a HEA-macrocyclic type inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-4dpi:
BACE-1 in complex with HEA-macrocyclic inhibitor, MV078512
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

Chemicals

ChemComp-0LG:
N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methylmethanesulfonamide

ChemComp-HOH:
WATER

ChemComp-0N1:
(4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione

Source
  • homo sapiens (human)
KeywordsHydrolase/Hydrolase inhibitor / BACE1 / ASP2 / BACE / macrocycle / Hydrolase-Hydrolase inhibitor complex

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