Exposing the flexibility of human parainfluenza virus hemagglutinin-neuraminidase

J Am Chem Soc. 2012 Nov 7;134(44):18447-52. doi: 10.1021/ja3084658. Epub 2012 Oct 24.

Abstract

Human parainfluenza virus type 3 (hPIV-3) is a clinically significant pathogen and is the causative agent of pneumonia and bronchiolitis in children. In this study the solution dynamics of human parainfluenza type 3 hemagglutinin-neuraminidase (HN) have been investigated. A flexible loop around Asp216 that adopts an open conformation in direct vicinity of the active site of the apo-form of the protein and closes upon inhibitor binding has been identified. To date, no available X-ray crystal structure has shown the molecular dynamics simulation-derived predominant loop-conformation states found in the present study. The outcomes of this study provide additional insight into the dynamical properties of hPIV-3 HN and may have important implications in defining HN glycan recognition events, receptor specificity, and antiparainfluenza virus drug discovery.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Catalytic Domain
  • Crystallography, X-Ray
  • HN Protein / chemistry*
  • Humans
  • Molecular Dynamics Simulation
  • Parainfluenza Virus 3, Human / chemistry*
  • Parainfluenza Virus 3, Human / enzymology*
  • Protein Conformation
  • Respirovirus Infections / virology

Substances

  • HN Protein