ArticleFrontiers in molecular biosciences2025
Uncovering a novel binding trench in ERRα: insights from molecular simulations.
Article in Frontiers in molecular biosciences, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Chemical optimization of the exercise mimetic SLU-PP-332 enables insight into estrogen-related receptor signaling.International journal of biological macromolecules · 2026Article
- Structural Pharmacology of Estrogen-Related Receptors.ACS pharmacology & translational science · 2026Review
- ERRα and HIF-1α Cooperate to Enhance Breast Cancer Aggressiveness and Chemoresistance Under Hypoxic Conditions.Cancers · 2025Article
- Exploring β-catenin and TCF4 interaction in complex environments by means of novel biosensing platform focal molography.PloS one · 2025Article
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Abstract
Although estrogen-related receptor α (ERRα) holds significant therapeutic potential for treating various disorders, developing selective agonists remains challenging due to the poor pharmacokinetics and limited selectivity of current ligands. This study presents unconstrained molecular dynamics simulations of ERRα bound to an agonist ligand, uncovering dynamic ligand-binding behavior as the ligand shifts between two orientations: one in the orthosteric pocket and another in a newly identified trench adjacent to this site. The free energy landscape reveals that both binding orientations are comparably populated, with an accessible transition pathway between them. The identification of this novel binding trench expands our understanding of ERRα's ligand binding domain, offering new avenues for small-molecule drug discovery and selective modulation of ERRα activity.
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