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Unravelling the dynamics of the maturation protein in MS2 bacteriophage via molecular simulations

Srdan Masirevic1, Jan K Marzinek1, Jiquan Liu2

  • 1Bioinformatics Institute (BII), Agency for Science, Technology and Research (A*STAR), 30 Biopolis Street, #07-01 Matrix, Singapore, 138671, Republic of Singapore.

Scientific Reports
|October 8, 2025
PubMed

Insights

The maturation protein (MP) of MS2 bacteriophage is flexible, enabling host F-pilus receptor binding through conformational changes. Its presence enhances capsid stability without altering pore size, crucial for viral infectivity.

Area of Science:

  • Virology
  • Structural Biology
  • Computational Biology

Background:

  • The MS2 bacteriophage capsid is a model for viral structure.
  • The maturation protein (MP) is vital for host receptor binding and infection.
  • The MP's dynamic behavior and role in capsid function are not fully understood.

Purpose of the Study:

  • To investigate the dynamic behavior of the MS2 capsid with and without the maturation protein (MP).
  • To elucidate the role of the MP in host receptor engagement and capsid stability.

Main Methods:

  • Conducted 0.5 µs all-atom molecular dynamics (MD) simulations of the MS2 capsid.
  • Analyzed MP flexibility, conformational states, and ion interactions.
  • Examined the impact of MP on capsid stability and pore size.

Main Results:

  • MP exhibits high flexibility in tip and side-loop regions, facilitating F-pilus receptor engagement.
  • MP facilitates switching between 'semi-closed' and 'open' conformations via loop rearrangements.
  • MP enhances salt-bridge interactions, increasing capsid stability, but does not significantly change pore sizes.

Conclusions:

  • The MP's flexibility and conformational switching are key to host receptor binding.
  • The MP contributes to MS2 capsid stability.
  • Findings provide insights into viral infectivity and potential strategies to disrupt host-virus interactions.
Keywords:
Capsid stabilityIon interactionsMS2 bacteriophageMaturation proteinMolecular dynamics simulationsProtein dynamicsViral infectivity

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