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Structure paper

TitlePiperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 20, Page 2837-2842, Year 2010
Publish dateFeb 2, 2010 (structure data deposition date)
AuthorsCumming, J. / Babu, S. / Huang, Y. / Carrol, C. / Chen, X. / Favreau, L. / Greenlee, W. / Guo, T. / Kennedy, M. / Kuvelkar, R. ...Cumming, J. / Babu, S. / Huang, Y. / Carrol, C. / Chen, X. / Favreau, L. / Greenlee, W. / Guo, T. / Kennedy, M. / Kuvelkar, R. / Le, T. / Li, G. / McHugh, N. / Orth, P. / Ozgur, L. / Parker, E. / Saionz, K. / Stamford, A. / Strickland, C. / Tadesse, D. / Voigt, J. / Zhang, L. / Zhang, Q.
External linksBioorg. Med. Chem. Lett. / PubMed:20347593
MethodsX-ray diffraction
Resolution1.79 - 2.05 Å
Structure data

PDB-3lnk:
Structure of BACE bound to SCH743813
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3lpi:
Structure of BACE Bound to SCH745132
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-3lpj:
Structure of BACE Bound to SCH743641
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-3lpk:
Structure of BACE Bound to SCH747123
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

Chemicals

ChemComp-74A:
N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylcarbonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide

ChemComp-TLA:
L(+)-TARTARIC ACID

ChemComp-HOH:
WATER

ChemComp-Z74:
N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide

ChemComp-Z75:
N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide

ChemComp-Z76:
N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R)-4-[(3-methylphenyl)sulfonyl]piperazin-2-yl}ethyl]-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Alzheimer's / BACE1 / Alternative splicing / Aspartyl protease / Disulfide bond / Endoplasmic reticulum / Endosome / Glycoprotein / Golgi apparatus / Membrane / Polymorphism / Protease / Transmembrane / Zymogen

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