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The docked conformation of 1 to the binding site of CXCR4 using ChemPLP. (A) A hydrogen bond (HB) is depicted as a green dotted line between 1 and the amino acids Ser285. Lipophilic contacts (LC) are predicted with Trp94 shown with purple dashed lines; (B) 1 shown in the binding pocket with the protein surface rendered. Purple represents hydrogen bond donor regions and green depicts hydrogen bond acceptor regions.
