Figure 4. Ligand soaking into apo-PPARγ LBD crystals reveals an orthosteric pocket ligand entry pathway.
(A) Crystal structure of apo-PPARγ LBD reveals a surface pocket with access to the orthosteric ligand-binding pocket. (B,C) Soaking of GW1929 (B) or darglitazone (C) into preformed apo-PPARγ LBD crystals reveals two ligand binding poses, one within the orthosteric pocket in chain A (blue ligand) and a second at the orthosteric pocket ligand entry site (pink ligand). Insets show ligand 2Fo-Fc maps contoured at 1σ, and key structural elements are labeled. See also Figures S3–S4.