crystal receptor
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Computational study of the binding orientation and affinity of PPARγ agonists: inclusion of ligand-induced fit by cross-docking

RSC Advances ◽  
2016 ◽  
Vol 6 (69) ◽  
pp. 64756-64768 ◽  
Author(s):  
Camila Muñoz-Gutierrez ◽  
Francisco Adasme-Carreño ◽  
Eduardo Fuentes ◽  
Iván Palomo ◽  
Julio Caballero
Keyword(s):  
Computational Study ◽  
Protein Flexibility ◽  
Docking Study ◽  
Binding Energies ◽  
Induced Fit ◽  
Cross Docking ◽  
Pparγ Agonists ◽  
Differential Binding ◽  
Binding Orientation ◽  
Crystal Receptor

A cross-docking study for describing differential binding energies of PPARγ and agonists was successful after the inclusion of protein flexibility through the use of several crystal receptor conformations.

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