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- W2000793961 abstract "G protein-coupled receptors (GPCRs) are integral membrane proteins that account for one third of drug targets. Although they are well studied biophysically, the details of their activation mechanism remain unknown. Here we combine solid-state 2H NMR and molecular dynamics simulations to study activation of the prototypical GPCR rhodopsin in a membrane environment. Our NMR data showed that rhodopsin's ligand, retinal, changed conformations as the protein transitioned between the dark-state and the Meta-I intermediate. To better understand ligand dynamics, we conducted three separate all-atom simulations of rhodopsin in explicit solvent, totaling 4.5 microseconds. These simulations examined dark-adapted rhodopsin bound to 11-cis retinal and two separate simulations tracking the formation of Meta-I. The Meta-I simulations began with a dark-state structure bound to the activating ligand, all-trans retinal. We introduced minor differences between these two simulations to track the role of two glutamates in Meta-I formation. We then computed a set of experimental observables, the deuterium line-shape for individual methyl groups in retinal, from each simulation. The results showed that the dark-state simulation and NMR data matched each other but not Meta-I. Further, the spectra of both Meta-I simulations differed from the dark-adapted NMR spectra, but only one of these matched the experimental Meta-I NMR spectra. The matching simulation exhibited concerted motion between retinal and its Schiff base-linked Lysine-296, and the highly conserved Triptophan-265, distinguishing it from the dark-state simulation." @default.
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- W2000793961 date "2013-01-01" @default.
- W2000793961 modified "2023-09-30" @default.
- W2000793961 title "Retinal Changes Conformation during the Early Stages of Rhodopsin Activation" @default.
- W2000793961 doi "https://doi.org/10.1016/j.bpj.2012.11.660" @default.
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