Fig. 6: Protein-ligand co-crystallization.
From: Prospective de novo drug design with deep interactome learning
Crystal structure complex of the ligand-binding domain of human nuclear receptor PPARγ and compound 1. (a) Illustration of the asymmetric unit containing two protein molecules, one of which shows compound 1 bound. Refined cartoon structure of the complex showing compound 1 (stick model in blue) bound to chain A and chain B empty (chain A on the right and chain B on the left). (b) Close-up view of the binding pose of compound 1 (blue) with hydrogen bonds to residues Tyr473, His323, and Ser289 as well as a water-mediated hydrogen bond to His449 shown as dashed lines (PDB-ID: 8PBO). The black arrowhead marks the entry to the binding pocket of the receptor. To facilitate perceptibility, certain protein residues have been omitted from the illustration. Source data are provided as a Source Data file.
