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Fig. 10
Molecular docking studies of the interaction between saponarin and TLR4/MD2 complex. (A) Depiction of ligand clusters of saponarin or dexamethasone binding to TLR4/MD2 complex as deduced by protein-ligand docking simulation in Swissdock. (B) Estimated binding energy and pose of the best MD2-ligand binding simulation model. UCSF chimera depicted MD2 protein as a ribbon and provided a surface image. (C) Sidechains of MD2 protein proximal to ligands (within 5 Å) were labeled and visualized by UCSF chimera. (D) 2D image of non-ligand residues and its corresponding atoms of ligand visualized by Ligplot plus.
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Full text @ FASEB J.