Proline-Tyrosine Ring Interactions in Black Widow Dragline Silk Revealed by Solid-State Nuclear Magnetic Resonance and Molecular Dynamics Simulations

Kevin Chalek, Ashana Soni, Christian D Lorenz, Gregory P Holland

Research output: Contribution to journalArticlepeer-review

Abstract

Selective one-dimensional 13C- 13C spin-diffusion solid-state nuclear magnetic resonance (SSNMR) provides evidence for CH/π ring packing interactions between Pro and Tyr residues in 13C-enriched Latrodectus hesperus dragline silk. The secondary structure of Pro-containing motifs in dragline spider silks consistently points to an elastin-like type II β-turn conformation based on 13C chemical shift analysis. 13C- 13C spin diffusion measurements as a function of mixing times allow for the measurement of spatial proximity between the Pro and Tyr rings to be ∼0.5-1 nm, supporting strong Pro-Tyr ring interactions that likely occur through a CH/π mechanism. These results are supported by molecular dynamics (MD) simulations and analysis and reveals new insights into the secondary structure and Pro-Tyr ring stacking interactions for one of nature's toughest biomaterials.

Original languageEnglish
Pages (from-to)1916-1922
Number of pages7
JournalBIOMACROMOLECULES
Volume25
Issue number3
DOIs
Publication statusPublished - 11 Mar 2024

Keywords

  • Animals
  • Silk/chemistry
  • Tyrosine
  • Black Widow Spider/chemistry
  • Molecular Dynamics Simulation
  • Proline
  • Magnetic Resonance Spectroscopy
  • Spiders

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