Expanding Automated Multiconformer Ligand Modeling to Macrocycles and Fragments
Jessica Flowers,
Nathaniel Echols,
Galen Correy
et al.
Abstract:Small molecule ligands exhibit a diverse range of conformations in solution. Upon binding to a target protein, this conformational diversity is generally reduced. However, ligands can retain some degree of conformational flexibility even when bound to a receptor. In the Protein Data Bank (PDB), a small number of ligands have been modeled with distinct alternative conformations that are supported by X-ray crystallography density maps. However, the vast majority of structural models are fit to a single ligand co… Show more
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