Structure and stability of RNA/RNA kissing complex: With application to HIV dimerization initiation signal

Song Cao, Shi Jie Chen

Research output: Contribution to journalArticlepeer-review

27 Scopus citations

Abstract

We develop a statistical mechanical model to predict the structure and folding stability of the RNA/RNA kissing-loop complex. One of the key ingredients of the theory is the conformational entropy for the RNA/RNA kissing complex. We employ the recently developed virtual bond-based RNA folding model (Vfold model) to evaluate the entropy parameters for the different types of kissing loops. A benchmark test against experiments suggests that the entropy calculation is reliable. As an application of the model, we apply the model to investigate the structure and folding thermodynamics for the kissing complex of the HIV-1 dimerization initiation signal. With the physics-based energetic parameters, we compute the free energy landscape for the HIV-1 dimer. From the energy landscape, we identify two minimal free energy structures, which correspond to the kissing-loop dimer and the extended-duplex dimer, respectively. The results support the two-step dimerization process for the HIV-1 replication cycle. Furthermore, based on the Vfold model and energy minimization, the theory can predict the native structure as well as the local minima in the free energy landscape. The root-mean-square deviations (RMSDs) for the predicted kissing-loop dimer and extended-duplex dimer are ∼ 3.0 Å. The method developed here provides a new method to study the RNA/RNA kissing complex. Published by Cold Spring Harbor Laboratory Press.

Original languageEnglish
Pages (from-to)2130-2143
Number of pages14
JournalRNA
Volume17
Issue number12
DOIs
StatePublished - Dec 2011

Keywords

  • Energy landscape
  • Folding thermodynamics
  • HIV dimerization
  • RNA/RNA kissing complex
  • Structural predictions
  • Three-dimensional structure (3D)

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