Validation and Determination of nucleic acid structures from NMR 13C chemical shifts

ALEJANDRO ARIEL ICAZATTI ZUÑIGA; OSVALDO MARTIN; JORGE VILA

Bahía Blanca

Congreso; VI Argentinian Conference on Bioinformatics and Computational Biology; 2015

Asociación Argentina de Bioinformática y Biología Computacional

Nucleic acids are central molecules for the storing, flow and regulation of genetic and epigenetic information in cellular organisms. RNA can adopt a wide variety of 3D structural conformations. This feature is in agreement with the multiplicity of roles that RNA performs on cells. While base pairing and stacking are dominants interactions of RNA 3D structure, specific conformations and interactions of RNA backboneare crucial for RNA functions, intermolecular interactions and binding [1]. Experimental determination of RNA backbone is quite challenging because of the complex variability of the six torsional degrees of freedom (α, β, γ, δ, ε, ζ) as shown in figure 1. As a consequence it is important to develop tools for determination and validation of nucleic acid structures. 13C shieldings have been previously used for protein structure determination, validation and refinement in our work group [2,3] and only recently the theoretical calculation (on a machine learning approach) of 1H and 13C chemical shifts for RNA structure determination has been explored [4]