Figure 5.

An example of successful GPCR Dock 2021 prediction for target T04, complex of human neuropeptide Y receptor type 1 (UniProt ID P25929, NPY1R_HUMAN) and its endogenous peptide-agonist neuropeptide Y (NPY). The target is in the active state. (a) Active state model using our prediction protocol (blue) and AF2 model (red): (top) view from the extracellular region, (bottom) side-view. Experimental structures of active state (yellow, PDB ID 7vgx_R) and inactive state (gray, PDB ID 5zbh_A) are compared to the predictions. Structural differences due to the activation state difference are pointed by red arrows. (b and c) Neuropeptide Y (NPY) bound to the receptor: (b) overview and (c) focused view on C-terminal residues (residue numbers 32–36). The experimental structure (PDB ID 7vgx_R for the receptor and 7vgx_L for the peptide) and our model are shown in yellow and blue, respectively.