Determination of the Conformation of the 2′OH Group in RNA by NMR Spectroscopy and DFT Calculations

Abstract

Pucker up! The 2′OH group in RNA is responsible for the change in the predominant sugar conformation, which is key to the catalytic activity and involved in critical H-bonding interactions. In a combined NMR spectroscopic and quantum chemical investigation, the conformational dependence of 1J(C1′,H1′) and 1J(C2′,H2′) coupling constants is derived. The precise conformation of the sugar, nucleobase, and the 2′OH group can be determined based on these coupling constants.