Non-prostanoid EP4 Agonist Structures for Inflammatory Bowel Disease

A 503.9 KB collection of PDB files details the molecular structures of optimized EP4 receptor agonists. Heidi L. Perez authored this dataset, which was last updated in April 2026. It contains computational models and structural data for a novel chemotype discovered through high-throughput screening and SAR studies.

Use Cases

• Perform molecular docking simulations using the provided PDB structures to predict binding affinity of new compounds to the EP4 receptor.
• Analyze structure-activity relationships by comparing the 3D coordinates of lead compound 11a with its analogs from the described SAR studies.
• Validate computational modeling hypotheses by examining the orthosteric binding site geometry detailed in the structural files.
• Study the structural differentiation from prostanoids using the atomic coordinates to inform the design of selective EP4 agonists.

Strengths

• Includes structural data for a lead compound (11a) validated in a mouse pharmacokinetic study and efficacy model.
• Provides 3D molecular models derived from high-throughput mutagenesis and computational modeling.

Limitations

• The dataset is very small at 503.9 KB, indicating limited scope and likely a single or few molecular structures.
• No explicit row or column count is provided, making the data volume and feature set unclear.
• Data is derived from mouse models, which may not perfectly translate to human biology.

Provenance

Source

Heidi L. Perez via figshare.

Collection Method

Generated through high-throughput screening, structure-activity relationship studies, and computational modeling.

Time Range

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Freshness

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Geography

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