Investigation of the influence of external factors on the conformational dynamics of rhodopsin-like receptors by means of molecular dynamics simulation.
作者： Gleb V. Novikov , Victor S. Sivozhelezov , Stanislav S. Kolesnikov , Konstantin V. Shaitan
DOI: 10.3109/10799893.2013.863918
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摘要: AbstractThe study reports about the influence of binding orthosteric ligands on conformational dynamics β-2-adrenoreceptor. Using molecular (MD) simulation, we found that there was a little fraction active states receptor in its apo (ligand-free) ensemble. Analysis MD trajectories indicated such spontaneous activation is accompanied by motion intracellular part alpha-helices. Thus, receptor’s constitutive activity directly results from dynamics. On other hand, full agonist resulted significant shift initial equilibrium towards state. Finally, inverse stabilized inactive It likely agonists might be universal way inhibition vivo. Our indicate ligand redistribute pre-existing degrees freedom (in accordance to Monod–Wyman–Chan...
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