2020

Journal of Physical Chemistry Letters

Rocznik: 2020 | Tom: 11 | Numer: 15

artykuł naukowy

angielski

EN The residue 2-thiouridine (s(2)U) provides a remarkable example for the "modified wobble" hypothesis, which postulates that some post-transcriptional modifications at the wobble position of tRNAs restrict recognition of degenerate codons. Through extensive molecular dynamics simulations using our chi(IDRP) force field parameters, we demonstrate how this modification shifts the conformational ensemble from a predominantly disordered, as in the case of an RNA pentamer (GUUUC), to a substantially ordered population in Gs(2)UUUC. Our simulations clearly showed that the van der Waals interaction of sulfur played a major role in driving the disorder-to-order transition. The conformational redistribution and the slowing down of the transition between the clusters within the population in the presence of s(2)U suggest ensemble allostery to be a key mechanism that may play a general role in the functioning of the wobble modifications of tRNAs.

6337 - 6343

10.1021/acs.jpclett.0c00854

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.0c00854

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