Fig. 1: Crystal structure of PXR LBD in complex with SJPYT-310.
From: Chemical manipulation of an activation/inhibition switch in the nuclear receptor PXR
a Chemical structures of representative compounds. b Cartoon representation of PXR LBD (gray) and tethered SRC-1 peptide (light green), with α12 shown in dark red. SJPYT-310 is clearly discernible in the Fo-Fc omit map (3.0 σ; green mesh). c SJPYT-310 is shown with ligand-facing α12 residues depicted as dark red stick representation with transparent surface model. The dashed circle indicates the missing interaction of SJPYT-310 with the α12 cleft. d SJPYT-310 region B interacts with π-trap residues (violet) and residues that form a “leucine cage” (orange), stabilizing α2. e All previously reported PXR LBD structures are overlaid. Ligands and α12 residues are shown as sticks. SJPYT-310 and the corresponding α12 residues are colored deep teal. f SJPYT-310 reorients L428 to lose contact with SRC-1 residue L690. g Overlay of SJPYT-310 and SJB7-bound PXR LBD structures (PDB ID 5X0R). The sphere indicates the 4-methoxy group of SJB7 interacting with the α12 cleft. h The distances between the closest atoms of PXR L428 and SRC-1 L690 were calculated for SJB7-bound and SJPYT-310-bound PXR LBD. The measurements were taken for both chains of each structure, and lines represent the mean values. Source data for (h) are provided as a Source Data file.
