Journal
PROTEIN SCIENCE
Volume 22, Issue 2, Pages 139-152Publisher
WILEY
DOI: 10.1002/pro.2201
Keywords
halogen bond; molecular recognition; protein-inhibitor complexes; drug design
Categories
Funding
- National Science Foundation [CHE-1152494]
- Colorado State University
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1152494] Funding Source: National Science Foundation
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The concept of the halogen bond (or X-bond) has become recognized as contributing significantly to the specificity in recognition of a large class of halogenated compounds. The interaction is most easily understood as primarily an electrostatically driven molecular interaction, where an electropositive crown, or s-hole, serves as a Lewis acid to attract a variety of electron-rich Lewis bases, in analogous fashion to a classic hydrogen bonding (H-bond) interaction. We present here a broad overview of X-bonds from the perspective of a biologist who may not be familiar with this recently rediscovered class of interactions and, consequently, may be interested in how they can be applied as a highly directional and specific component of the molecular toolbox. This overview includes a discussion for where X-bonds are found in biomolecular structures, and how their structureenergy relationships are studied experimentally and modeled computationally. In total, our understanding of these basic concepts will allow X-bonds to be incorporated into strategies for the rational design of new halogenated inhibitors against biomolecular targets or toward molecular engineering of new biological-based materials.
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