Docking Poses of β-Elemonic Acid with PPARα (6LXC) and PPARγ (6MS7)
收藏DataCite Commons2026-04-14 更新2026-05-04 收录
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https://data.mendeley.com/datasets/r56kxmw9px/1
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资源简介：
This dataset contains molecular docking results of β-Elemonic acid (β-EA, CAS: 28282-25-9) with PPARα (PDB: 6LXC) and PPARγ (PDB: 6MS7) ligand-binding domains. Docking was performed using Discovery Studio 2019 with libDOCK for initial screening and CDOCKER for pose refinement. The two MOL2 files represent the optimal docked conformations of β-EA in the PPARα and PPARγ binding pockets, respectively. These data support the findings reported in the associated manuscript on selective dual modulation of PPARα/γ nuclear receptors by β-EA.
提供机构：
Mendeley Data
创建时间：
2026-04-14
