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Structure paper

TitleAminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 386-402, Year 2017
Publish dateAug 22, 2016 (structure data deposition date)
AuthorsButler, C.R. / Ogilvie, K. / Martinez-Alsina, L. / Barreiro, G. / Beck, E.M. / Nolan, C.E. / Atchison, K. / Benvenuti, E. / Buzon, L. / Doran, S. ...Butler, C.R. / Ogilvie, K. / Martinez-Alsina, L. / Barreiro, G. / Beck, E.M. / Nolan, C.E. / Atchison, K. / Benvenuti, E. / Buzon, L. / Doran, S. / Gonzales, C. / Helal, C.J. / Hou, X. / Hsu, M.H. / Johnson, E.F. / Lapham, K. / Lanyon, L. / Parris, K. / O'Neill, B.T. / Riddell, D. / Robshaw, A. / Vajdos, F. / Brodney, M.A.
External linksJ. Med. Chem. / PubMed:27997172
MethodsX-ray diffraction
Resolution1.78 - 2.96 Å
Structure data

PDB-5t1u:
Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality
Method: X-RAY DIFFRACTION / Resolution: 1.78 Å

PDB-5t1w:
Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality
Method: X-RAY DIFFRACTION / Resolution: 2.96 Å

PDB-5tft:
Structure of cytochrome P450 2D6 (CYP2D6) BACE1 inhibitor complex
Method: X-RAY DIFFRACTION / Resolution: 2.71 Å

PDB-5tfu:
Structure of cytochrome P450 2D6 (CYP2D6) BACE1 inhibitor complex
Method: X-RAY DIFFRACTION / Resolution: 2.75 Å

Chemicals

ChemComp-P6U:
(4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine

ChemComp-IOD:
IODIDE ION

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-74B:
(4aR,6R,8aS)-8a-(2,4-difluoro-5-{[(2,2,2-trifluoroethyl)amino]methyl}phenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine

ChemComp-NA:
Unknown entry

ChemComp-GOL:
GLYCEROL

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

ChemComp-CL:
Unknown entry

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-ZN:
Unknown entry

ChemComp-P6M:
(4S,6R)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE inhibitor / beta secretase / alzheimer's / inhibitor / HYDROLASE-HYDROLASE inhibitor complex / OXIDOREDUCTASE/OXIDOREDUCTASE inhibitor / CYP2D6 / P450 2D6 / CYTOCHROME P450 / MONOOXYGENASE / BACE1 / OXIDOREDUCTASE-OXIDOREDUCTASE inhibitor complex

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