Targeted molecular dynamics simulation studies of calcium binding and conformational change in the C-terminal half of gelsolin

Hui Sun Lee, Robert Charles Robinson, Chul Hyun Joo, Heuiran Lee, Yoo Kyum Kim, Han Choe

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

Gelsolin consists of six related domains (G1-G6) and the C-terminal half (G4-G6) acts as a calcium sensor during the activation of the whole molecule, a process that involves large domain movements. In this study, we used targeted molecular dynamics simulations to elucidate the conformational transitions of G4-G6 at an atomic level. Domains G4 and G6 are initially ruptured, followed by a rotation of G6 by ∼90°, which is the dominant conformational change. During this period, local conformational changes occur at the G4 and G5 calcium-binding sites, facilitating large changes in interdomain distances. Alterations in the binding affinities of the calcium ions in these three domains appear to be related to local conformational changes at their binding sites. Analysis of the relative stabilities of the G4-G6-bound calcium ions suggests that they bind first to G6, then to G4, and finally to G5.

Original languageEnglish
Pages (from-to)702-709
Number of pages8
JournalBiochemical and Biophysical Research Communications
Volume342
Issue number3
DOIs
Publication statusPublished - Apr 14 2006
Externally publishedYes

Fingerprint

Gelsolin
Molecular Dynamics Simulation
Molecular dynamics
Calcium
Computer simulation
Binding Sites
Ions
Chemical activation
Molecules
Sensors

Keywords

  • Calcium binding
  • Conformational change
  • Gelsolin C-terminal half
  • Targeted molecular dynamics simulation

ASJC Scopus subject areas

  • Biophysics
  • Biochemistry
  • Molecular Biology
  • Cell Biology

Cite this

Targeted molecular dynamics simulation studies of calcium binding and conformational change in the C-terminal half of gelsolin. / Lee, Hui Sun; Robinson, Robert Charles; Joo, Chul Hyun; Lee, Heuiran; Kim, Yoo Kyum; Choe, Han.

In: Biochemical and Biophysical Research Communications, Vol. 342, No. 3, 14.04.2006, p. 702-709.

Research output: Contribution to journalArticle

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AU - Choe, Han

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