89 research outputs found
Backbone–Base Interactions Critical to Quantum Stabilization of Transfer RNA Anticodon Structure
Transfer
RNA (tRNA) anticodons adopt a highly ordered 3′-stack
without significant base overlap. Density functional theory at the
M06-2X/6-31+G(d,p) level in combination with natural bond orbital
analysis was utilized to calculate the intramolecular interactions
within the tRNA anticodon that are responsible for stabilizing the
stair-stepped conformation. Ten tRNA X-ray crystal structures were
obtained from the PDB databank and were trimmed to include only the
anticodon bases. Hydrogenic positions were added and optimized for
the structures in the stair-stepped conformation. The sugar–phosphate
backbone has been retained for these calculations, revealing the role
it plays in RNA structural stability. It was found that electrostatic
interactions between the sugar–phosphate backbone and the base
provide the most stability, rather than the traditionally studied
interbase stacking. Base-stacking interactions, though present, were
weak and inconsistent. Aqueous solvation was found to have little
effect on the intramolecular interactions
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