Research Data Leeds Repository

Regulation of PIEZO force sensitivity by inter-blade handshaking

Citation

Smith, Katie A. and Chuntharpursat-Bon, Eulashini and Povstyan, Oleksandr V. and Debant, Marjolaine and Kinsella, Jacob A. and Revill, Charlotte and Fagnen, Charline and Shi, Jian and Foster, Richard and Beech, David J. and Kalli, Antreas (2025) Regulation of PIEZO force sensitivity by inter-blade handshaking. University of Leeds. [Dataset] https://doi.org/10.5518/1403¹

Dataset description

A repository of simulation data from the publication “Regulation of PIEZO1 channel force sensitivity by inter-blade handshaking”. PIEZOs form trimeric calcium-permeable non-selective cationic channels that serve mechanical sensing needs across eukaryotic biology. Forces act on the channels by causing their curved blades to flatten and decompact, leading to an activated state, but it is unclear how this might be regulated to enable the channels to adapt to different contexts. To identify potential mechanisms, we performed coarse-grained and all-atom molecular dynamics simulations on human PIEZO1 channel. We observed an inter-blade handshake interaction mediated by basic amino acid residues in two flexible helices that coordinate with the regulated anionic lipid phosphatidylinositol 4,5-bisphosphate. In silico mutation of phosphatidylinositol 4,5-bisphosphate sites on the handshake short helix, referred to as SHM PIEZO1, destabilised the inter-blade handshake interaction. The interaction determined the resting configuration of the channel, blade curvature, compactness and ion pore structure. This dataset contains: -Dataset 1: Coarse-grained MD simulation data for the wildtype human PIEZO1 simulated in an endothelial membrane containing 5% PIP2. -Dataset 2: Coarse-grained MD simulation data for the wildtype human PIEZO1 simulated in an endothelial membrane containing 0% PIP2. -Dataset 3: Coarse-grained MD simulation data for the SHM PIEZO1 simulated in an endothelial membrane containing 5% PIP2. -Dataset 4: All-atom MD simulation data for the WT PIEZO1 simulated in an endothelial membrane containing 5% PIP2 without applied tension (+1 bar) and with applied tension (-30 bar). -Dataset 5: All-atom MD simulation data for the SHM PIEZO1 simulated in an endothelial membrane containing 5% PIP2 without applied tension (+1 bar) and with applied tension (-30 bar).

Subjects:

C000 - Biological sciences > C700 - Molecular biology, biophysics & biochemistry²
C000 - Biological sciences > C100 - Biology > C120 - Behavioural biology³
C000 - Biological sciences > C600 - Sport & exercise science > C610 - Sport coaching⁴

Divisions:

Faculty of Medicine and Health > School of Medicine⁵

Related resources:

Location	Type
https://etheses.whiterose.ac.uk/id/eprint/36485/⁶	Ethesis

License:

Creative Commons Attribution 4.0 International (CC BY 4.0)

Date deposited:

30 Jan 2025 21:06

URI:

https://archive.researchdata.leeds.ac.uk/id/eprint/1373⁷

Additional details

Creators or authors:

Creators	ORCID	Primary affiliation	Primary affiliation ID	Primary affiliation ID type
Smith, Katie A.	https://orcid.org/0009-0005-6664-2748⁸	University of Leeds	https://ror.org/024mrxd33	ror
Chuntharpursat-Bon, Eulashini	https://orcid.org/0000-0002-0767-6877⁹	University of Leeds	https://ror.org/024mrxd33	ror
Povstyan, Oleksandr V.	https://orcid.org/0000-0002-6998-3944¹⁰	University of Leeds	https://ror.org/024mrxd33	ror
Debant, Marjolaine	https://orcid.org/0000-0001-5988-3395¹¹	University of Leeds	https://ror.org/024mrxd33	ror
Kinsella, Jacob A.	https://orcid.org/0000-0002-4759-1771¹²	University of Leeds	https://ror.org/024mrxd33	ror
Revill, Charlotte		University of Leeds	https://ror.org/024mrxd33	ror
Fagnen, Charline	https://orcid.org/0000-0002-3308-631X¹³	University of Leeds	https://ror.org/024mrxd33	ror
Shi, Jian	https://orcid.org/0000-0003-2179-8579¹⁴	University of Leeds	https://ror.org/024mrxd33	ror
Foster, Richard	https://orcid.org/0000-0002-2361-3884¹⁵	University of Leeds	https://ror.org/024mrxd33	ror
Beech, David J.	https://orcid.org/0000-0002-7683-9422¹⁶	University of Leeds	https://ror.org/024mrxd33	ror
Kalli, Antreas	https://orcid.org/0000-0001-7156-9403¹⁷	University of Leeds	https://ror.org/024mrxd33	ror