HIGHLIGHTS
SUMMARY
In both structures, the ligand binding_site is completely buried within the protein, thereby offering no information about the ligand access route to the binding_site. The mechanism of access to the binding_site was investigated by molecular dynamics (MD) simulations. As a result of these simulations, it was proposed that major conformational rearrangements of the protein should take place to make the binding_site accessible to the ligand. The ligand enters the binding_site and assumes a position similar (i.e., RMSD and amp;lt; 3.0 Å) to that observed in the crystal_structure. The route of ligand access . . .
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