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Representative poses of 1 (a), 3 (b), 4 (d) and 5 (e) binding to MD-2 with the lowest-energy during MD simulations. Ligands are shown as ball-and-stick model and MD-2 is shown as cyan cartoon. Key residues of MD-2 in interacting with small molecule antagonists are shown as orange stick. The yellow dash line represents a hydrogen bond.
