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TitleStructure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE).
Journal, issue, pagesJ. Med. Chem., Vol. 49, Page 4544-4567, Year 2006
Publish dateNov 21, 2005 (structure data deposition date)
AuthorsHanessian, S. / Yang, G. / Rondeau, J.-M. / Neumann, U. / Betschart, C. / Tintelnot-Blomley, M.
External linksJ. Med. Chem. / PubMed:16854060
MethodsX-ray diffraction
Resolution2.11 - 2.3 Å
Structure data

PDB-2f3e:
Crystal Structure of the Bace complex with AXQ093, a macrocyclic inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.11 Å

PDB-2f3f:
Crystal Structure of the Bace complex with BDF488, a macrocyclic inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-AXQ:
{(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER

ChemComp-HOH:
WATER

ChemComp-AXF:
(2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE

Source
  • homo sapiens (human)
KeywordsHYDROLASE / BETA-SECRETASE / MEMAPSIN2 / ALZHEIMER'S DISEASE / ASPARTIC PROTEASE / MACROCYCLIC PEPTIDOMIMETIC INHIBITOR

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