Allostery in the dengue virus NS3 helicase: Insights into the NTPase cycle from molecular simulations

PLoS Comput Biol. 2018 Apr 16;14(4):e1006103. doi: 10.1371/journal.pcbi.1006103. eCollection 2018 Apr.

Abstract

The C-terminus domain of non-structural 3 (NS3) protein of the Flaviviridae viruses (e.g. HCV, dengue, West Nile, Zika) is a nucleotide triphosphatase (NTPase) -dependent superfamily 2 (SF2) helicase that unwinds double-stranded RNA while translocating along the nucleic polymer. Due to these functions, NS3 is an important target for antiviral development yet the biophysics of this enzyme are poorly understood. Microsecond-long molecular dynamic simulations of the dengue NS3 helicase domain are reported from which allosteric effects of RNA and NTPase substrates are observed. The presence of a bound single-stranded RNA catalytically enhances the phosphate hydrolysis reaction by affecting the dynamics and positioning of waters within the hydrolysis active site. Coupled with results from the simulations, electronic structure calculations of the reaction are used to quantify this enhancement to be a 150-fold increase, in qualitative agreement with the experimental enhancement factor of 10-100. Additionally, protein-RNA interactions exhibit NTPase substrate-induced allostery, where the presence of a nucleotide (e.g. ATP or ADP) structurally perturbs residues in direct contact with the phosphodiester backbone of the RNA. Residue-residue network analyses highlight pathways of short ranged interactions that connect the two active sites. These analyses identify motif V as a highly connected region of protein structure through which energy released from either active site is hypothesized to move, thereby inducing the observed allosteric effects. These results lay the foundation for the design of novel allosteric inhibitors of NS3.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Adenosine Triphosphate / metabolism
  • Allosteric Regulation
  • Allosteric Site
  • Amino Acid Motifs
  • Antiviral Agents / chemistry
  • Antiviral Agents / pharmacology
  • Catalytic Domain
  • Computational Biology
  • Dengue Virus / drug effects
  • Dengue Virus / enzymology*
  • Drug Design
  • Enzyme Inhibitors / chemistry
  • Enzyme Inhibitors / pharmacology
  • Humans
  • Hydrolysis
  • Molecular Dynamics Simulation
  • Nucleoside-Triphosphatase / antagonists & inhibitors
  • Nucleoside-Triphosphatase / chemistry*
  • Nucleoside-Triphosphatase / metabolism
  • RNA Helicases / antagonists & inhibitors
  • RNA Helicases / chemistry
  • RNA Helicases / metabolism
  • RNA, Viral / chemistry
  • RNA, Viral / metabolism
  • Serine Endopeptidases / chemistry
  • Serine Endopeptidases / metabolism
  • Static Electricity
  • Viral Nonstructural Proteins / antagonists & inhibitors
  • Viral Nonstructural Proteins / chemistry*
  • Viral Nonstructural Proteins / metabolism

Substances

  • Antiviral Agents
  • Enzyme Inhibitors
  • NS3 protein, flavivirus
  • RNA, Viral
  • Viral Nonstructural Proteins
  • Adenosine Triphosphate
  • Serine Endopeptidases
  • Nucleoside-Triphosphatase
  • RNA Helicases