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PDBsum entry 2jh6
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Hydrolase/hydrolase inhibitor
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PDB id
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2jh6
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References listed in PDB file
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Key reference
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Title
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Sulfonamide-Related conformational effects and their importance in structure-Based design.
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Authors
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S.Senger,
C.Chan,
M.A.Convery,
J.A.Hubbard,
G.P.Shah,
N.S.Watson,
R.J.Young.
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Ref.
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Bioorg Med Chem Lett, 2007,
17,
2931-2934.
[DOI no: ]
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PubMed id
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Abstract
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Structure-based design (SBD) is a challenging endeavour since even localised SAR
can hardly ever be explained by the variation of just one dominating factor.
Here, we present a rare example where structural information combined with ab
initio calculations clearly indicate that the observed difference in biological
activity is dominated by conformational effects. The learnings discussed are
successfully put to the test and have the potential to be of general use as a
qualitative guide in SBD efforts.
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