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Fig. 4 | BMC Chemistry

Fig. 4

From: Fragment-based virtual screening discovers potential new Plasmodium PI4KIIIβ ligands

Fig. 4

The performance of compound 31 across the 100 ns production phase trajectory. a RMSD of the PPI4K-compound 31 complex system, b Hydrogen bond count formed between PPI4K and compound 31, c Hydrophobic surface of PPI4K binding site with overlay of the ligand and d Predicted ligand pose at the system convergence. Carbons of the protein residues and the ligand are colored cyan and light brown respectively while hydrogen bonds are shown in magenta colored dotted lines. Discovery Studio and PyMol software were used to generate subfigures 1c and 1d respectively

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