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Structure paper

TitleFragment-based discovery and optimization of BACE1 inhibitors.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 20, Page 5329-5333, Year 2010
Publish dateApr 29, 2010 (structure data deposition date)
AuthorsMadden, J. / Dod, J.R. / Godemann, R. / Kraemer, J. / Smith, M. / Biniszkiewicz, M. / Hallett, D.J. / Barker, J. / Dyekjaer, J.D. / Hesterkamp, T.
External linksBioorg. Med. Chem. Lett. / PubMed:20656487
MethodsX-ray diffraction
Resolution1.8 - 2.6 Å
Structure data

PDB-3msj:
Structure of bace (beta secretase) in complex with inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3msk:
Fragment Based Discovery and Optimisation of BACE-1 Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3msl:
Fragment Based Discovery and Optimisation of BACE-1 Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-3s2o:
Fragment based discovery and optimisation of bace-1 inhibitors
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

ChemComp-EV3:
3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-IOD:
IODIDE ION

ChemComp-EV4:
4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbutanamide

ChemComp-EV5:
(3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(cyclohexylmethyl)pentanamide

ChemComp-EV6:
(3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]pentanamide

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / PROTEASE / ALZHEIMER'S DISEASE / ASPARTIC PROTEASE / ASPARTYL PROTEASE / BASE / BETA-SECRETASE / GLYCOPROTEIN / HYDROLASE / MEMAPSIN 2 / AMYLOID PRECURSOR PROTEIN SECRETASES / ASPARTIC ENDOPEPTIDASES / FRAGMENT-BASED DRUG DESIGN / FLUORESCENCE POLARISATION / TRANSMEMBRANE / ZYMOGEN / HYDROLASE-HYDROLASE INHIBITOR complex

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