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PDBsum entry 3buf
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References listed in PDB file
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Key reference
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Title
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Tyramine fragment binding to bace-1.
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Authors
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A.Kuglstatter,
M.Stahl,
J.U.Peters,
W.Huber,
M.Stihle,
D.Schlatter,
J.Benz,
A.Ruf,
D.Roth,
T.Enderle,
M.Hennig.
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Ref.
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Bioorg Med Chem Lett, 2008,
18,
1304-1307.
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PubMed id
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Abstract
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Fragment screening revealed that tyramine binds to the active site of the
Alzheimer's disease drug target BACE-1. Hit expansion by selection of compounds
from the Roche compound library identified tyramine derivatives with improved
binding affinities as monitored by surface plasmon resonance. X-ray structures
show that the amine of the tyramine fragment hydrogen-bonds to the catalytic
water molecule. Structure-guided ligand design led to the synthesis of further
low molecular weight compounds that are starting points for chemical leads.
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