RMSFs derived for the binding intermediate.

<p>RMSFs calculated for the main residues 53–56, 82, 87, and 90 that are in contact with the ligand in IS308; the corresponding values for the bound state (CS308) are also reported for comparison. The RMSFs for the ligand atoms in IS308 and the bound state are shown in the inset. For purposes of comparison, the RMSFs of these seven residues in the free protein and those of the free ligand (inset) were also calculated by averaging over four 2-ns and eight 250-ps SBD simulations, respectively.