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Structure paper

TitleDesign and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 53, Page 1146-1158, Year 2010
Publish dateAug 12, 2009 (structure data deposition date)
AuthorsMalamas, M.S. / Erdei, J. / Gunawan, I. / Turner, J. / Hu, Y. / Wagner, E. / Fan, K. / Chopra, R. / Olland, A. / Bard, J. ...Malamas, M.S. / Erdei, J. / Gunawan, I. / Turner, J. / Hu, Y. / Wagner, E. / Fan, K. / Chopra, R. / Olland, A. / Bard, J. / Jacobsen, S. / Magolda, R.L. / Pangalos, M. / Robichaud, A.J.
External linksJ. Med. Chem. / PubMed:19968289
MethodsX-ray diffraction
Resolution1.8 - 2.246 Å
Structure data

PDB-3ind:
Bace1 with the aminohydantoin Compound 29
Method: X-RAY DIFFRACTION / Resolution: 2.246 Å

PDB-3ine:
Bace1 with the aminohydantoin Compound S-34
Method: X-RAY DIFFRACTION / Resolution: 1.996 Å

PDB-3inf:
Bace1 with the aminohydantoin Compound 37
Method: X-RAY DIFFRACTION / Resolution: 1.852 Å

PDB-3inh:
Bace1 with the aminohydantoin Compound R-58
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-593:
(5S)-2-amino-3-methyl-5-phenyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one

ChemComp-HOH:
WATER

ChemComp-X17:
(5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one

ChemComp-X45:
(5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one

ChemComp-569:
(5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-4H-imidazol-4-one

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Bace1 / xray / inhibitor / Alternative splicing / Aspartyl protease / Disulfide bond / Glycoprotein / Membrane / Polymorphism / Protease / Transmembrane / Zymogen

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