A Comprehensive Ab Initio Study of Halogenated A···U and G···C Base Pair Geometries and Energies.

ABSTRACT: Unraveling the binding preferences involved in the formation of a supramolecular complex is key to properly understand molecular recognition and aggregation phenomena, which are of pivotal importance to biology. The halogenation of nucleic acids has been routinely carried out for decades to assist in their X-ray diffraction analysis. The incorporation of a halogen atom on a DNA/RNA base not only affected its electronic distribution, but also expanded the noncovalent interactions toolbox beyond the classical hydrogen bond (HB) by incorporating the halogen bond (HalB). In this regard, an inspection of the Protein Data Bank (PDB) revealed 187 structures involving halogenated nucleic acids (either unbound or bound to a protein) where at least 1 base pair (BP) exhibited halogenation. Herein, we

SUBMITTER: Gomila RM 

PROVIDER: S-EPMC10056977 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature