Hydrogen-Bonding Patterns of Minor Groove-Binder-DNA Complexes Reveal Criteria for Discovery of New Scaffolds

@article{Spitzer2009HydrogenBondingPO,
  title={Hydrogen-Bonding Patterns of Minor Groove-Binder-DNA Complexes Reveal Criteria for Discovery of New Scaffolds},
  author={Gudrun M. Spitzer and Bernd Wellenzohn and Patrick Markt and Johannes Kirchmair and Thierry Langer and Klaus R. Liedl},
  journal={Journal of chemical information and modeling},
  year={2009},
  volume={49 4},
  pages={
          1063-9
        }
}
Minor groove-binding ligands are able to control gene expression and are of great interest for therapeutic applications. We extracted hydrogen-bonding geometries from all available structures of minor groove-binder-DNA complexes of two noncovalent binding modes, namely 1:1 (including hairpin and cyclic ligands) and 2:1 ligand/DNA binding. Positions of the ligand atoms involved in hydrogen bonding deviate from idealized hydrogen bond geometries and do not exploit the possibilities indicated by… CONTINUE READING
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