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. 2014 Aug 13;9(8):e104592. doi: 10.1371/journal.pone.0104592

Table 1. Hydrogen bonds and hydrophobic interactions between ligand and PPAR-γ ligand binding domain (LBD).

Ligand Hydrogen bondsa Hydrophobic contactsb Evdwc Ecould Emodele Docking score
PTER-ITC HIS323 (3.10), TYR327(2.96) ILE281 PHE282, CYS285, ILE326, LEU353, LEU356, PHE360, PHE363, MET364, HIS449, TYR473 −43.4 −6.7 −53.4 −8.46
PTER TYR473 (2.87) CYS285, SER289, PHE360, PHE363, HIS449, TYR479 −21.4 −1.8 −30.5 −6.78
Resveratrol TYR473 (3.05) PHE282, CYS285, SER289, PHE360, PHE363, TYR473 −23.2 −3.8 −34.3 −7.30

Average Van der Waals (Vdw), Electrostatic (Coul) and model energy (Emodel) of ligands after docking. The corresponding docking scores are also mentioned.

a

Bond length in Å is given under parentheses. bOnly strong hydrophobic contacts forming residues are depicted. cEvdw =  Van Der Waals interaction energy. dEcoul  =  Coulomb interaction energy. eEmodel  =  Model energy.