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. 2015 Dec 3;5:17668. doi: 10.1038/srep17668

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Copyright © 2015, Macmillan Publishers Limited

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(A) The binding modes of PLY-CHO and PLY-BSS. The binding sites of BSS (molecule in green) with pneumolysin are identical to the binding sites (Val372, Ala370, Leu460 and Thr459) of CHO (molecule in blue), which is the natural receptor of pneumolysin, except for the distance between the respective ligands and Thr459/Leu460. (B) Modeling of the distance between ligands, CHO and BSS, and Thr459/Leu460 of pneumolysin as a function of time. The average distance between CHO and Thr459/Leu460 residues is 1.50 nm, and the average distance between BSS and Thr459/Leu460 is 4.02 nm. These results are consistent with those of the binding free energy calculation. The results of the binding free energy calculation show the binding energy of CHO and Thr459/Leu460 is 1.64 and 1.32 kcal/mol and 1.04, 0.52 kcal/mol with BSS. The reason for this is that the distance between BSS and Thr459/Leu460 is longer than that of CHO and Thr459/Leu460.