Data from: Natural xanthones as α-Mangostin induce vasorelaxation involving key gating residues in the S6 domain of BK channels
Data files
May 04, 2026 version files 88.24 MB
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BK_data.xlsx
41.53 KB
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BK_single_channel_data.xlsx
16.12 KB
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Docking_6v38.zip
55.10 MB
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Docking_6v3g.zip
33.01 MB
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potassium_channel_screen.xlsx
9.42 KB
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README.md
4.10 KB
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residue_contacts_docking_Ca_free-Ca_bound-mutants.txt
42.66 KB
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TREK-1_data.xlsx
15.58 KB
Abstract
The xanthone Mangostin from Garcinia mangostana was described as a potent modulator of several potassium channels, with large-conductance K+ (BK) channels as its primary target for vasorelaxation. The dataset compiles electrophysiological source data for the potassium channel screen, the characterization of Mangostin activation in BK channels, as well as the vascular BK/β1 subunit complex and reconstituted BK-Cav nanodiomains in whole-cell recordings. It further contains results of single-channel recordings, the files generated in molecular docking, and the force measurement data in native aortic tissue. These findings establish BK channel activation as the core molecular mechanism driving Mangostin’s vascular effects and define its structural mode of action, informing nutraceutical safety assessment and BK-targeted drug design.
Dataset DOI: 10.5061/dryad.x69p8d00j
Description of the data and file structure
We have submitted all data points underlying the figures in our manuscript. This includes (i) data of single-channel and whole-cell patch clamp measurements, (ii) input and result files from molecular docking experiments as well as a result summary, (iii) data from contraction force measurements of murine aortic tissue preparations.
Files and variables
File: potassium_channel_screen.xlsx
Description: Mangostin modulation of different potassium channel family members, voltage clamp measurements in whole-cell configuration
Structure: column A: channel name, column B: basal current in nA, column C: Mangostin-activated current in nA; rows contain repeated measurements. Currents are given in nA.
File: BK_data.xlsx
Description: The different tabs contain all data underlying the characterisation of Mangostin activation in BKalpha and BKalpha/beta1 channels recorded in whole-cell patch clamp experiments.
Structure: Tabs contain the different experiments, the column headers identify the type of data, and the rows contain repeated measurements. (i) V0.5 of BK channels and their mutants, (ii) activation by different Mangostins, (iii) time course of activation and deactivation, (iv) dose-response relationship, (v) competition experiment, (vi) application in different pH, (vii) GoSlo control, (viii) state-dependent activation, (ix) reconstituted BKalpha/beta1 - Cav nanodomains, and (x) contraction force measured in aortic tissue preparation. Currents are given in nA and contraction force in mN.
File: TREK-1_data.xlsx
Description: Identification of the Mangostin binding site in TREK-1 channels.
Structure: Tabs contain the experiments: (i) cysteine scanning mutagenesis, (ii) competition experiment, (iii) dose-response relationships. Column headers identify the type of data, and rows contain repeated measurements. Currents are given in pA.
File: BK_single_channel_data.xlsx
Description: Single-channel measurements of Mangostin activation of BKalpha channels recorded in inside-out patches of HEK293 cells.
Structure: Tab 1 contains all histogram data: Column A-C: all points histogram, column E-I: dwelltime histograms, column K-P mean and fitted values derived from individual measurements/histograms; Tab 2 contains burst analysis data: Column A-D dwelltimes, column F_M mean of individual patches for burst measures. The current is given in pA.
File: Docking_6v3g.zip
Description: Files from molecular docking (BK Ca2+-free state)
- input files: ligand.pdbqt, 6v3gp.pdbqt
- result file: 6v3gp.dlg
- grid parameter file: 6v3gp.gpf
- grid log file: 6v3gp.glg
- docking parameter file: 6v3gp.dpf
- .map, .xyz, .fld: files generated during docking routine (as e.g., grid files)
File: Docking_6v38.zip
Description: Files from molecular docking (BK Ca2+-bound state)
- input files: ligand.pdbqt, 6v3gp.pdbqt
- result file: 6v38.dlg
- grid parameter file: 6v38p.gpf
- grid log file: 6v38p.glg
- docking parameter file: 6v38.dpf
- .map, .xyz, .fld: files generated during docking routine (as e.g., grid files)
File: residue_contacts_docking_Ca_free-Ca_bound-mutants.txt
Description: Ranking and summary of all amino acid contacts of BK channels to the mangostin molecule for the Ca2+- free structure, the Ca2+ bouns structure, and mutants derived from alphafold models. This data was derived from the original docking result files using the AutoDockTool interaction analysis capabilities and is provided in case there is no access to the AutoDock software.
Code/software
- docx and xlsx files: LibreOffice or other office software
- docking files: text editor
- interpretation / visualization: molecular docking program (AutoDock4 v4.2.6; RRID:SCR_012746 with MGL Tools v1.5.7; Morris et al., 2009)
