Published September 17, 2026 | Version v1
Dataset Open

Phosphatidylinositol-5-phosphate binds the inhibited conformation of ClC-7

Authors/Creators

  • 1. ROR icon Universität Münster

Description

Abstract

Cryo-EM structural analysis reveals that ClC-7 binds to PI(5)P (phosphatidylinositol-5-phosphate), which locks the protein in its inactivated state. By contrast, PI(3,5)P2 (phosphatidylinositol-3,5-bisphosphate) did not bind and molecular dynamics (MD) simulations demonstrate indicate a preference of ClC-7 binding to PI(5)P over PI(3,5)P2. The data suggest that regulation of lysosomal ion homeostasis by ClC-7 is controlled by PI(5)P, revealing a molecular function of this enigmatic endo-lysosomal PIP. 

Table of contents (English)

For each of the four PI(3)P, PI(5)P, PI(2,5)P2, and PI(3,5)P2 systems the folders contain:

  • The system-specific .gro and .pdb coordinates files used as starting points for the molecular dynamics (MD) simulations 
  • The system-specific .psf topology file used as starting points for the molecular dynamics (MD) simulations 
  • The .xtc trajectory file of the production repliccates ( three replicates in total). For each trajectory the periodic boundar conditions (PBC) have been removed and the system has been centered on the ClC-7 protein.

The step7_production.mdp contains the gromacs setting used for each of the 12 MD production steps.

Files

PI25P2.zip

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