Molecular modeling of interaction between delta opioid receptor and 3-methylfentanylisothiocyanate
Rong, S.B.; Jiang, H.L.; Chi, Z.Q.; Chen, K.X.; Zhu, Y.C.; Ji, R.Y.
Zhongguo Yao Li Xue Bao 18(3): 219-224
1997
ISSN/ISBN: 0253-9756 PMID: 10072937 Document Number: 476364
AIM: To construct a 3D structural model of delta opioid receptor (delta-OR) and study its interaction with 3-methylfentanylisothiocyanate (SuperFIT). METHODS: Using the bacteriorhodopsin as a template, the 3D structure of delta-OR was modeled; SuperFIT was docked into its inside. RESULTS: The interaction model between delta-OR and (3R,4S)SuperFIT was achieved, in which the important binding sites possibly were Asp128, Ser106, Phe104, Tyr308, and Pro315. Asp128 formed the electrostatic and hydrogen-binding interactions with the protonated nitrogen on piperidine of the ligand. Ser106 formed the electrostatic interaction with the N atom of isothiocyano group of the ligand; whereas Phe104, Tyr308, and Pro315 formed the hydrophobic interactions with the S atom of isothiocyano group. In addition, there were some other interactions between delta-OR and the ligand. CONCLUSION: The residues Phe104, Tyr308, Pro315, and Ser106 of delta-OR are crucial to the delta selectivity of the ligand, which is beneficial for designing novel delta-selective ligand.