Extended Data Fig. 3: Docking of PTH onto PTHRECD in the apo state using conformers from MD.
From: Allosteric interactions in the parathyroid hormone GPCR–arrestin complex formation
The NMR structural ensemble of free PTH(1–34) (cyan, PDB 1ZWA) was aligned onto MD snapshots of apo PTHR (dark green, see Methods for docking protocol). When the PTH ensemble is aligned onto PTHRECD oriented toward PTHRTMD, the N-terminal portion of PTH notably clashes with extracellular loops 1 and 2 (ECL1 and ECL2, colored purple and light orange, respectively). These clashes are reduced when the PTH ensemble is aligned onto PTHRECD oriented away from PTHRTMD.
