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Halogen bonds in biological molecules.

Pascal Auffinger1, Franklin A Hays, Eric Westhof

  • 1Institut de Biologie Moléculaire et Cellulaire, Centre National de la Recherche Scientifique, Unité Propre de Recherche 9002, Université Louis Pasteur, 15 Rue René Descartes, F-67084 Strasbourg, France. p.auffinger@ibmc.u-stasbg.fr

Proceedings of the National Academy of Sciences of the United States of America
|November 24, 2004
PubMed
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Halogen bonds, short interactions involving halogens and oxygen, are found in biomolecules. These interactions stabilize molecular structures and influence ligand binding, offering new design tools for drugs and nanomaterials.

Area of Science:

  • Biochemistry
  • Structural Biology
  • Medicinal Chemistry

Background:

  • Short oxygen-halogen interactions are established in organic chemistry and supramolecular assembly.
  • Recent studies indicate similar interactions, termed halogen bonds, are present in protein and nucleic acid structures.

Purpose of the Study:

  • To survey biomolecular structures for evidence of halogen bonds.
  • To define the characteristics and geometric preferences of halogen bonds in biological contexts.
  • To explore the potential applications of halogen bonds in drug design and nanotechnology.

Main Methods:

  • Analysis of existing protein and nucleic acid structural data.
  • Identification and characterization of C-X...O-Y interactions based on distance and angular criteria.

Related Experiment Videos

  • Comparison of observed geometries with those found in small molecules.

    • Main Results:

    • Halogen bonds (C-X...O-Y) are identified as potentially stabilizing inter- and intramolecular forces in biomolecules.
    • Specific geometric parameters (distance and angles) for chlorine, bromine, and iodine halogen bonds are defined.
    • Two types of donor systems (lone pair electrons and delocalized pi-electrons) influence halogen bond geometry in biomolecules.

    Conclusions:

    • Halogen bonds are versatile interactions in biomolecules, impacting molecular folding and ligand binding.
    • The diverse geometries and interacting partners of halogen bonds present opportunities for designing novel ligands for therapeutic purposes.
    • Halogen bonds can be exploited as valuable tools in the development of new materials for nanotechnology.