Article ID Journal Published Year Pages File Type
5419104 Journal of Molecular Structure: THEOCHEM 2006 10 Pages PDF
Abstract
The dynamic behaviour analysis of porcine OBP, free of ligand, and complexed with 2-isobutyl-3-methoxypyrazine and 2,6-dimethyl-7-octen-2-ol has been performed by means of molecular dynamics simulations. The simulations reveal that the OBP cavity, while being hydrophobic, is likely to produce hydrophilic interactions with some of the internal residues. A large evolution of the OBP cavity volume has been observed, ranging between 400 and 800 Å3 independently of the ligand buried into the cavity. The hydrophobic cavity is shielded from the solvent, but openings have been observed, triggered by shifts of residues considered to constitute the door of the cavity, especially tyrosine 82.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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