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PDBsum entry 4tyd
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References listed in PDB file
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Key reference
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Title
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Structure-Based design of a novel series of azetidine inhibitors of the hepatitis c virus ns3/4a serine protease.
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Authors
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C.Parsy,
F.R.Alexandre,
G.Brandt,
C.Caillet,
S.Cappelle,
D.Chaves,
T.Convard,
M.Derock,
D.Gloux,
Y.Griffon,
L.Lallos,
F.Leroy,
M.Liuzzi,
A.G.Loi,
L.Moulat,
C.Musiu,
H.Rahali,
V.Roques,
M.Seifer,
D.Standring,
D.Surleraux.
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Ref.
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Bioorg Med Chem Lett, 2014,
24,
4444-4449.
[DOI no: ]
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PubMed id
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Abstract
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Structural homology between thrombin inhibitors and the early tetrapeptide HCV
protease inhibitor led to the bioisosteric replacement of the P2 proline by a
2,4-disubstituted azetidine within the macrocyclic β-strand mimic. Molecular
modeling guided the design of the series. This approach was validated by the
excellent activity and selectivity in biochemical and cell based assays of this
novel series and confirmed by the co-crystal structure of the inhibitor with the
NS3/4A protein (PDB code: 4TYD).
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