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TitleConformational restriction approach to beta-secretase (BACE1) inhibitors III: Effective investigation of the binding mode by combinational use of X-ray analysis, isothermal titration calorimetry and theoretical calculations
Journal, issue, pagesBioorg. Med. Chem., Vol. 21, Page 6506-6522, Year 2013
Publish dateMay 13, 2013 (structure data deposition date)
AuthorsYonezawa, S. / Fujiwara, K. / Yamamoto, T. / Hattori, K. / Yamakawa, H. / Muto, C. / Hosono, M. / Tanaka, Y. / Nakano, T. / Takemoto, H. ...Yonezawa, S. / Fujiwara, K. / Yamamoto, T. / Hattori, K. / Yamakawa, H. / Muto, C. / Hosono, M. / Tanaka, Y. / Nakano, T. / Takemoto, H. / Arisawa, M. / Shuto, S.
External linksBioorg. Med. Chem. / PubMed:24051074
MethodsX-ray diffraction
Resolution2.25 - 2.501 Å
Structure data

PDB-3wb4:
Crystal Structure of beta secetase in complex with 2-amino-3,6-dimethyl-6-(2-phenylethyl)-3,4,5,6-tetrahydropyrimidin-4-one
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

PDB-3wb5:
Crystal Structure of beta secetase in complex with (6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-3,4,5,6-tetrahydropyrimidin-4-one
Method: X-RAY DIFFRACTION / Resolution: 2.501 Å

Chemicals

ChemComp-GOL:
GLYCEROL

ChemComp-IOD:
IODIDE ION

ChemComp-0B3:
(6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydropyrimidin-4(3H)-one

ChemComp-HOH:
WATER

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

ChemComp-0B4:
(6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-5,6-dihydropyrimidin-4(3H)-one

Source
  • homo sapiens (human)
KeywordsHYDROLASE / PROTEASE 2 / ASP2 / MEMBRANE-ASSOCIATED ASPARTIC PROTEASE 2 / MEMAPSIN-2

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