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Structure paper

TitleUtilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 3223-3252, Year 2015
Publish dateJan 21, 2015 (structure data deposition date)
AuthorsBrodney, M.A. / Beck, E.M. / Butler, C.R. / Barreiro, G. / Johnson, E.F. / Riddell, D. / Parris, K. / Nolan, C.E. / Fan, Y. / Atchison, K. ...Brodney, M.A. / Beck, E.M. / Butler, C.R. / Barreiro, G. / Johnson, E.F. / Riddell, D. / Parris, K. / Nolan, C.E. / Fan, Y. / Atchison, K. / Gonzales, C. / Robshaw, A.E. / Doran, S.D. / Bundesmann, M.W. / Buzon, L. / Dutra, J. / Henegar, K. / LaChapelle, E. / Hou, X. / Rogers, B.N. / Pandit, J. / Lira, R. / Martinez-Alsina, L. / Mikochik, P. / Murray, J.C. / Ogilvie, K. / Price, L. / Sakya, S.M. / Yu, A. / Zhang, Y. / O'Neill, B.T.
External linksJ. Med. Chem. / PubMed:25781223
MethodsX-ray diffraction
Resolution1.86 - 2.5 Å
Structure data

PDB-4xry:
Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-4xrz:
Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-4xxs:
Crystal structure of BACE1 with a pyrazole-substituted tetrahydropyran thioamidine
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-SI5:
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-SI6:
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine

ChemComp-GOL:
GLYCEROL

ChemComp-NA:
Unknown entry

ChemComp-IOD:
IODIDE ION

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

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / CYP2D6 / P450 2D6 / Cytochrome P450 / MONOOXYGENASE / BACE1 / OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / oxidoreductase-oxidoreductase inhibitor complex / hydrolase/hydrolase inhibitor / Amyloid Precursor Protein Secretases / Aspartic Acid Endopeptidases / Drug Design / Structure-Activity Relationship / hydrolase-hydrolase inhibitor complex

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