Rotational mechanism model of the bacterial V 1 motor based on structural and computational analyses

Abhishek Singharoy, Chris Chipot, Toru Ekimoto, Kano Suzuki, Mitsunori Ikeguchi, Ichiro Yamato, Takeshi Murata

Research output: Contribution to journalReview article

Abstract

V1-ATPase exemplifies the ubiquitous rotary motor, in which a central shaft DF complex rotates inside a hexagonally arranged catalytic A3B3 complex, powered by the energy from ATP hydrolysis. We have recently reported a number of crystal structures of the Enterococcus hirae A3B3DF (V1) complex corresponding to its nucleotide-bound intermediate states, namely the forms waiting for ATP hydrolysis (denoted as catalytic dwell), ATP binding (ATP-binding dwell), and ADP release (ADP-release dwell) along the rotatory catalytic cycle of ATPase. Furthermore, we have performed microsecond-scale molecular dynamics simulations and free-energy calculations to investigate the conformational transitions between these intermediate states and to probe the long-time dynamics of the molecular motor. In this article, the molecular structure and dynamics of the V1-ATPase are reviewed to bring forth a unified model of the motor's remarkable rotational mechanism.

Original languageEnglish (US)
Article number46
JournalFrontiers in Physiology
Volume10
Issue numberFEB
DOIs
StatePublished - Jan 1 2019

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Molecular Dynamics Simulation
Adenosine Triphosphate
Adenosine Triphosphatases
Adenosine Diphosphate
Hydrolysis
Molecular Structure
Nucleotides

Keywords

  • Free energy
  • Molecular dynamics
  • Rotary motor
  • V-ATPase
  • X-ray structure

ASJC Scopus subject areas

  • Physiology
  • Physiology (medical)

Cite this

Rotational mechanism model of the bacterial V 1 motor based on structural and computational analyses . / Singharoy, Abhishek; Chipot, Chris; Ekimoto, Toru; Suzuki, Kano; Ikeguchi, Mitsunori; Yamato, Ichiro; Murata, Takeshi.

In: Frontiers in Physiology, Vol. 10, No. FEB, 46, 01.01.2019.

Research output: Contribution to journalReview article

Singharoy, Abhishek ; Chipot, Chris ; Ekimoto, Toru ; Suzuki, Kano ; Ikeguchi, Mitsunori ; Yamato, Ichiro ; Murata, Takeshi. / Rotational mechanism model of the bacterial V 1 motor based on structural and computational analyses In: Frontiers in Physiology. 2019 ; Vol. 10, No. FEB.
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AU - Ikeguchi, Mitsunori

AU - Yamato, Ichiro

AU - Murata, Takeshi

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