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TitleApplication of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
Journal, issue, pagesJ. Med. Chem., Vol. 50, Page 5912-, Year 2007
Publish dateAug 30, 2007 (structure data deposition date)
AuthorsEdwards, P.D. / Albert, J.S. / Sylvester, M. / Aharony, D. / Andisik, D. / Callaghan, O. / Campbell, J.B. / Carr, R.A. / Chessari, G. / Congreve, M. ...Edwards, P.D. / Albert, J.S. / Sylvester, M. / Aharony, D. / Andisik, D. / Callaghan, O. / Campbell, J.B. / Carr, R.A. / Chessari, G. / Congreve, M. / Frederickson, M. / Folmer, R.H. / Geschwindner, S. / Koether, G. / Kolmodin, K. / Krumrine, J. / Mauger, R.C. / Murray, C.W. / Olsson, L.L. / Patel, S. / Spear, N. / Tian, G.
External linksJ. Med. Chem. / PubMed:17985862
MethodsX-ray diffraction
Resolution2.2 - 2.75 Å
Structure data

PDB-2va5:
X-ray crystal structure of beta secretase complexed with compound 8c
Method: X-RAY DIFFRACTION / Resolution: 2.75 Å

PDB-2va6:
X-ray crystal structure of beta secretase complexed with compound 24
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-2va7:
X-ray crystal structure of beta secretase complexed with compound 27
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-IOD:
IODIDE ION

ChemComp-C8C:
2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one

ChemComp-HOH:
WATER

ChemComp-H24:
(6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one

ChemComp-C27:
(6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one

Source
  • homo sapiens (human)
KeywordsHYDROLASE / BASE / ZYMOGEN / PROTEASE / MEMBRANE / ALZHEIMER'S DISEASE / ALTERNATIVE SPLICING / MEMAPSIN 2 / GLYCOPROTEIN / TRANSMEMBRANE / BETA-SECRETASE / ASPARTYL PROTEASE / ASPARTIC PROTEASE

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