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Structure paper

TitleConformational restriction approach to beta-secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 8838-8858, Year 2012
Publish dateJul 17, 2012 (structure data deposition date)
AuthorsYonezawa, S. / Yamamoto, T. / Yamakawa, H. / Muto, C. / Hosono, M. / Hattori, K. / Higashino, K. / Yutsudo, T. / Iwamoto, H. / Kondo, Y. ...Yonezawa, S. / Yamamoto, T. / Yamakawa, H. / Muto, C. / Hosono, M. / Hattori, K. / Higashino, K. / Yutsudo, T. / Iwamoto, H. / Kondo, Y. / Sakagami, M. / Togame, H. / Tanaka, Y. / Nakano, T. / Takemoto, H. / Arisawa, M. / Shuto, S.
External linksJ. Med. Chem. / PubMed:22998419
MethodsX-ray diffraction
Resolution2.05 - 2.5 Å
Structure data

PDB-3vv6:
Crystal Structure of beta secetase in complex with 2-amino-3-methyl-6-((1S, 2R)-2-phenylcyclopropyl)pyrimidin-4(3H)-one
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-3vv7:
Crystal Structure of beta secetase in complex with 2-amino-6-((1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl)-3-methylpyrimidin-4(3H)-one
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-3vv8:
Crystal structure of beta secetase in complex with 2-amino-3-methyl-6-((1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl)pyrimidin-4(3H)-one
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

Chemicals

ChemComp-IOD:
IODIDE ION

ChemComp-GOL:
GLYCEROL

ChemComp-B00:
2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4(3H)-one

ChemComp-HOH:
WATER

ChemComp-0B1:
2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl]-3-methylpyrimidin-4(3H)-one

ChemComp-B02:
2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl]pyrimidin-4(3H)-one

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / ASPARTYL PROTEASE / BACE / BATA SECRETASE / HYDROLASE-HYDROLASE INHIBITOR complex / BASE / BETA-SECRETASE

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