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Structure paper

TitleStructure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 20, Page 1924-1927, Year 2010
Publish dateOct 7, 2009 (structure data deposition date)
AuthorsHanessian, S. / Shao, Z. / Betschart, C. / Rondeau, J.M. / Neumann, U. / Tintelnot-Blomley, M.
External linksBioorg. Med. Chem. Lett. / PubMed:20172717
MethodsX-ray diffraction
Resolution2 - 2.9 Å
Structure data

PDB-3k5d:
Crystal Structure of BACE-1 in complex with AHM178
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

PDB-3k5f:
Human BACE-1 COMPLEX WITH AYH011
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-3k5g:
Human bace-1 complex with bjc060
Method: X-RAY DIFFRACTION / Resolution: 2 Å

Chemicals

ChemComp-XLI:
N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide

ChemComp-HOH:
WATER

ChemComp-AYH:
(1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)-1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl]cyclohexanecarboxamide

ChemComp-BJC:
(1R,3S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(1-methylethyl)benzyl]amino}propyl]-3-[1-methyl-1-(2-oxopiperidin-1-yl)ethy

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / aspartyl protease / alzheimer's disease / Endoplasmic reticulum / Endosome / Glycoprotein / Golgi apparatus / Membrane / Protease / Transmembrane / HYDROLASE-HYDROLASE INHIBITOR COMPLEX / structure-based design / Disulfide bond

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