Structure-guided allosteric modulation of the delta opioid receptor

Opioid analgesics remain essential for pain management but are associated with significant adverse effects, including respiratory depression, tolerance, and dependence. The δ-opioid receptor (δOR) represents a promising therapeutic target for developing safer opioid analgesics with reduced adverse effects compared to conventional μ-opioid receptor-targeting drugs. Positive allosteric modulators (PAMs) offer advantages over direct agonists by enhancing endogenous opioid signaling while preserving natural spatiotemporal activation patterns, potentially avoiding tolerance and dependence issues. This dataset contains data generated by molecular dynamics simulations of δOR complexed with the peptide agonist DADLE and the PAM MIPS3614. The data includes trajectories in GROMACS .xtc format, initial conformations in .pdb format and final simulation box configurations in GROMACS .gro format. Simulations of δOR in inactive state are included in the 'inactive.zip' file. Filenames contain descriptions of the simulation box contents:'asph' - δOR with protonated Asp 3.32 residue'dor' - δOR with charged Asp 3.32 residue'D' - DADLE present'P' - PAM present'G' - Gα protein present's<X>' - simulation replica nr X Please feel free to download and use these datasets. Thank you for your interest in our research!