Functional loop dynamics of the S-component of ECF transporter FolT

Linqiong Qiu, Cong Shen, Jianing Song, Yingkai Zhang, John Zhang

Research output: Contribution to journalArticle

Abstract

ECF (energy-coupling factor) transporters are responsible for many micronutrients uptake in organisms. The recently reported S-component structure of the ECF transporter FolT provides a solid basis to study the mechanism of the substrate folate binding. In this work, several kinds of molecular dynamics (MD) simulations methods are applied to investigate the dynamics of loops in folate-bound and folate-free state of FolT. Our study found: (1) The loops of the S-component play important roles and cooperate with each other in ligand binding process (namely, loop1, loop3 and loop5); (2) Although loop3 and loop5 are quite important in folate binding, our study showed that Loop1 is the dominant factor and serves as the gate controlling the folate binding and (3) The Steered molecular dynamics simulation shows evidence for a toppling working model proposed previously for the releasing process of the substrate folate.

Original languageEnglish (US)
Pages (from-to)2613-2621
Number of pages9
JournalMolecular Physics
Volume116
Issue number19-20
DOIs
StatePublished - Oct 18 2018

Fingerprint

transporter
Folic Acid
Molecular Dynamics Simulation
molecular dynamics
Molecular dynamics
energy
releasing
organisms
simulation
Micronutrients
Computer simulation
Substrates
ligands
Ligands

Keywords

  • ECF transporter
  • FolT
  • loop dynamics
  • RAMD
  • SMD

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Functional loop dynamics of the S-component of ECF transporter FolT. / Qiu, Linqiong; Shen, Cong; Song, Jianing; Zhang, Yingkai; Zhang, John.

In: Molecular Physics, Vol. 116, No. 19-20, 18.10.2018, p. 2613-2621.

Research output: Contribution to journalArticle

Qiu, Linqiong ; Shen, Cong ; Song, Jianing ; Zhang, Yingkai ; Zhang, John. / Functional loop dynamics of the S-component of ECF transporter FolT. In: Molecular Physics. 2018 ; Vol. 116, No. 19-20. pp. 2613-2621.
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