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In silico studies to determine binding patterns of TAK-242 or 1 with TLR4. (A) TAK-242 (yellow) formed three hydrogen bonds with Asn129 and His178 in the binding site. (B) 1 (green) formed two hydrogen bonds with Asn129 and Lys153 in the binding site. Hydrogen bonds are depicted via dashed blue lines. Chemical structures of (C) TAK-242 and (D) 1. Docking poses of TAK-242 or 1 were simulated using the crystal structure of the mouse TLR4 protein (PDB: 2Z64).
