S1PR1 Agonist Selectivity Data from Cryo-EM Structures and Simulations

A 29.5 KB Excel file published on April 10, 2026, by Leiye Yu on figshare. The dataset contains underlying data for figures related to sphingosine-1-phosphate receptor (S1PR1) structures. It supports findings on the molecular basis for agonist selectivity across S1PR subtypes, derived from cryo-electron microscopy, molecular dynamics, and pharmacological assays.

Use Cases

• Training models to predict ligand-receptor binding affinity based on structural features described in the study.
• Analyzing the relationship between agonist molecular width and receptor subtype selectivity as discussed in the description.
• Validating molecular dynamics simulation results against experimental cryo-EM structural data.
• Benchmarking computational drug design pipelines for GPCR-targeted therapeutics.

Strengths

• Data is directly linked to published structural biology findings from four cryo-EM structures.
• Released under a permissive CC-BY-4.0 license for reuse.
• File size is small (29.5 KB), facilitating quick download and inspection.

Limitations

• Row count and specific column definitions are unknown, limiting suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset's scope is limited to supporting figures from a single study.

Provenance

Source

figshare

Collection Method

Data generated from integrated structural analysis, molecular dynamics simulations, and pharmacological assays as described.

Time Range

Temporal coverage of the underlying experiments is not specified.

Freshness

Last updated 2026-04-10 17:45:00; freshness should be verified.

Geography

Spatial coverage is not specified.