Molecular Structure of a Rhodium Anticancer Complex Targeting Lipid Membranes

A 16.2 KB PDB file contains the molecular structure of a half-sandwich cyclopentadienyl Rh(III) phenylazopyridine anticancer complex. The data reveals the complex's unexpected targeting of cellular lipid membranes and lipid droplets in living cancer cells, as determined through an integrated multimodal imaging workflow.

Use Cases

• Perform molecular docking simulations using the PDB structure to study supramolecular interactions with glycerophosphorylcholine lipids.
• Analyze the structural basis for the complex's intense switch-on luminescence in plasma membranes of cancer cells.
• Model the complex's role in driving remodeling of lipid droplet architecture based on its atomic coordinates.
• Use the structure to investigate the penetration of the complex into lipid-rich tissue environments.

Strengths

• Data is derived from an integrated multimodal imaging workflow combining cryogenic super-resolution fluorescence microscopy, soft X-ray tomography, and mass spectrometry.
• The structure elucidates the unexpected targeting of the anticancer complex to cellular lipid membranes and lipid droplets.

Limitations

• The dataset is extremely small at 16.2 KB, containing only a single molecular structure file.
• No associated experimental or tabular data (e.g., binding affinities, concentration levels) is provided with the structure.
• The data's utility is highly specialized for computational chemistry or structural biology, with limited direct application for general ML tasks.

Provenance

Source

Edward C. Lant via figshare

Collection Method

Generated through an integrated multimodal imaging workflow including cryogenic super-resolution fluorescence microscopy, soft X-ray tomography, Orbitrap secondary ion mass spectrometry, and inductively coupled plasma-mass spectrometry, supplemented by DFT modeling.

Time Range

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Freshness

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Geography

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