Cardiac IKs Channel Activation Structures and Molecular Dynamics Data

68.3 MB of multimodal data from a 2026 study by Chenxi Cui elucidating the activation mechanism of the cardiac IKs potassium channel. The dataset includes structural files (CIF, PDB, MRC) from cryo-EM and molecular dynamics simulations, alongside a PDF manuscript detailing the findings. It reveals the distinct roles of two PIP2 binding sites (V-PIP2 and C-PIP2) in channel gating and the development of a novel modulator compound CA1.

Use Cases

• Analyze the bent and straight conformations of the KCNQ1/KCNE1 channel complex from the provided CIF and PDB files to understand structural transitions.
• Validate molecular dynamics simulations of V-PIP2 and C-PIP2 binding sites using the provided simulation data to study VSD-pore coupling.
• Use the structural data to identify the V-PIP2 site for in-silico screening of compounds like CA1 that selectively modulate IKs activity.
• Correlate structural features from the PDB files with functional states (Intermediate Open vs. Activated Open) described in the accompanying PDF.

Strengths

• Includes atomic-resolution structural data (CIF, PDB) for key channel conformations.
• Provides molecular dynamics simulation data supporting the mechanistic model of PIP2 activation.
• Contains a detailed PDF manuscript explaining the experimental and computational methodology.

Limitations

• Small dataset scale (68.3 MB) limits the depth of available simulation trajectories or structural replicates.
• No explicit row or sample count is provided, making it difficult to assess the volume of simulation or structural data points.
• Focus is on a specific mechanistic study, not a broad survey of ion channel structures or compounds.

Provenance

Source

Chenxi Cui via figshare.

Collection Method

Data generated from cryo-electron microscopy (cryo-EM) structure determination and molecular dynamics simulations, as described in the associated publication.

Time Range

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Freshness

Last updated in April 2026, representing very recent research.

Geography

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