Mechanically tightening a protein slipknot into a trefoil knot

J Am Chem Soc. 2014 Aug 27;136(34):11946-55. doi: 10.1021/ja503997h. Epub 2014 Aug 13.

Abstract

The knotted/slipknotted polypeptide chain is one of the most surprising topological features found in certain proteins. Understanding how knotted/slipknotted proteins overcome the topological difficulty during the folding process has become a challenging problem. By stretching a knotted/slipknotted protein, it is possible to untie or tighten a knotted polypeptide and even convert a slipknot to a true knot. Here, we use single molecule force spectroscopy as well as steered molecular dynamics (SMD) simulations to investigate how the slipknotted protein AFV3-109 is transformed into a tightened trefoil knot by applied pulling force. Our results show that by pulling the N-terminus and the threaded loop of AFV3-109, the protein can be unfolded via multiple pathways and the slipknot can be transformed into a tightened trefoil knot involving ∼13 amino acid residues as the polypeptide chain is apparently shortened by ∼4.7 nm. The SMD simulation results are largely consistent with our experimental findings, providing a plausible and detailed molecular mechanism of mechanical unfolding and knot tightening of AFV3-109. These simulations reveal that interactions between shearing β-strands on the threaded and knotting loops provide high mechanical resistance during mechanical unfolding.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Amino Acid Sequence
  • Microscopy, Atomic Force
  • Molecular Dynamics Simulation*
  • Molecular Sequence Data
  • Monte Carlo Method
  • Protein Conformation
  • Protein Engineering
  • Protein Folding*
  • Protein Unfolding
  • Proteins / chemistry*
  • Proteins / genetics
  • Thermodynamics

Substances

  • Proteins