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. Author manuscript; available in PMC: 2019 Aug 20.
Published in final edited form as: J Chem Inf Model. 2018 Apr 11;58(4):816–825. doi: 10.1021/acs.jcim.7b00717

Figure 2.

Figure 2.

Overlap of the best binding pose of compound 5 with lipid A. Lipid A/MD-2 from (PDB: 3VQ1) was shown to locate the LPS binding pocket of MD-2. MD-2 is shown as the grey cartoon; 5 and lipid A a shown as ball-stick and stick model, respectively.