Adenine Methylation Enhances the Conformational Flexibility of an RNA Hairpin Tetraloop.

ABSTRACT: The N⁶-methyladenosine modification is one of the most abundant post-transcriptional modifications in ribonucleic acid (RNA) molecules. Using molecular dynamics simulations and alchemical free-energy calculations, we studied the structural and energetic implications of incorporating this modification in an adenine mononucleotide and an RNA hairpin structure. At the mononucleotide level, we found that the syn configuration is more favorable than the anti configuration by 2.05 ± 0.15 kcal/mol. The unfavorable effect of methylation was due to the steric overlap between the methyl group and a nitrogen atom in the purine ring. We then probed the effect of methylation in an RNA hairpin structure containing an AUCG tetraloop, which is recognized by a "reader" protein (YTH

SUBMITTER: Levintov L 

PROVIDER: S-EPMC11000223 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature