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PDBsum entry 2bua
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Hydrolase/inhibitor
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PDB id
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2bua
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References listed in PDB file
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Key reference
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Title
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The reversed binding of beta-Phenethylamine inhibitors of dpp-Iv: X-Ray structures and properties of novel fragment and elaborated inhibitors.
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Authors
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S.Nordhoff,
S.Cerezo-Gálvez,
A.Feurer,
O.Hill,
V.G.Matassa,
G.Metz,
C.Rummey,
M.Thiemann,
P.J.Edwards.
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Ref.
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Bioorg Med Chem Lett, 2006,
16,
1744-1748.
[DOI no: ]
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PubMed id
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Abstract
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The co-crystal structure of beta-phenethylamine fragment inhibitor 5 bound to
DPP-IV revealed that the phenyl ring occupied the proline pocket of the enzyme.
This finding provided the basis for a general hypothesis of a reverse binding
mode for beta-phenethylamine-based DPP-IV inhibitors. Novel inhibitor design
concepts that obviate substrate-like structure-activity relationships (SAR) were
thereby enabled, and novel, potent inhibitors were discovered.
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