Presentation Information
[22a-P03-11]Interaction analyses based on MD/FMO collaborative calculation on thiazolidinedione ligands binding to PPAR-γ
〇Daiki Arai1, Shun Kitahara1, Hideo Doi1, Koji Okuwaki1,2, Yoshinori Hirano3, Eiji Yamamoto3, Kenji Yasuoka3, Kazuma Kaitoh4, Yoshihiro Yamanishi4, Yuji Mochizuki1,5 (1.Rikkyo Univ., 2.JSOL., 3.Keio Univ., 4.Nagoya Univ., 5.Univ. Tokyo)
Keywords:
Peroxisome proliferator-activated receptor,MD-FMO combination calculation,Interaction analysis
The crystal structures of peroxisome proliferator-activated receptor (PPAR-γ) complexed with two thiazolidine ligands, Pioglitazone (PDB-ID=5Y2O) and Lobeglitazone (PDB-ID=5Y2T), were analyzed by MD-FMO combination calculations. As a result, many hydrogen bonds were observed mainly in the AF-2 pocket, and water-mediated cases were also found (importance of water molecules in the interior). Comparison of the total interaction energy of the Ω pocket revealed that the size of the ligand also affects the binding mode.