An atlas of RNA base pairs involving modified nucleobases with optimal geometries and accurate energies
KAUST DepartmentChemical Science Program
KAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division
Online Publication Date2015-06-27
Print Publication Date2015-08-18
Permanent link to this recordhttp://hdl.handle.net/10754/558768
MetadataShow full item record
AbstractPosttranscriptional modifications greatly enhance the chemical information of RNA molecules, contributing to explain the diversity of their structures and functions. A significant fraction of RNA experimental structures available to date present modified nucleobases, with half of them being involved in H-bonding interactions with other bases, i.e. ‘modified base pairs’. Herein we present a systematic investigation of modified base pairs, in the context of experimental RNA structures. To this end, we first compiled an atlas of experimentally observed modified base pairs, for which we recorded occurrences and structural context. Then, for each base pair, we selected a representative for subsequent quantum mechanics calculations, to find out its optimal geometry and interaction energy. Our structural analyses show that most of the modified base pairs are non Watson–Crick like and are involved in RNA tertiary structure motifs. In addition, quantum mechanics calculations quantify and provide a rationale for the impact of the different modifications on the geometry and stability of the base pairs they participate in.
CitationAn atlas of RNA base pairs involving modified nucleobases with optimal geometries and accurate energies 2015 Nucleic Acids Research
PublisherOxford University Press (OUP)
JournalNucleic Acids Research
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