Abstract
The (1)H and (13)C nuclear magnetic resonance (NMR) spectra of the retinyl chromophore in rhodopsin are investigated by using quantum mechanics/molecular mechanics (QM/MM) hybrid methods at the density functional theory (DFT) B3LYP/6-31G*:Amber level of theory, in conjunction with the gauge independent atomic orbital (GIAO) method for the ab initio self-consistent-field (SCF) calculation of NMR chemical shifts. The study provides a first-principle interpretation of solid-state NMR experiments based on recently developed QM/MM computational models of rhodopsin and bathorhodopsin [Gascón, J. A.; Batista, V. S. Biophys. J. 2004, 87, 2931-2941]. The reported results are particularly relevant to the development and validation of atomistic models of prototypical G-protein-coupled receptors which regulate signal transduction across plasma membranes.
[NMR paper] Color-discriminating retinal configurations of sensory rhodopsin I by photo-irradiation solid-state NMR spectroscopy.
Color-discriminating retinal configurations of sensory rhodopsin I by photo-irradiation solid-state NMR spectroscopy.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--media.wiley.com-assets-2250-98-WileyOnlineLibrary_FullTextOnline_120x27.gif http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--media.wiley.com-assets-2250-98-WileyOnlineLibrary_FullTextOnline_120x27.gif Related Articles Color-discriminating retinal configurations of sensory rhodopsin I by photo-irradiation solid-state NMR spectroscopy.
Angew Chem Int Ed...
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[NMR paper] Characterization of red/green cyanobacteriochrome NpR6012g4 by solution NMR spectroscopy: a hydrophobic pocket for the C15-E,anti chromophore in the photoproduct.
Characterization of red/green cyanobacteriochrome NpR6012g4 by solution NMR spectroscopy: a hydrophobic pocket for the C15-E,anti chromophore in the photoproduct.
Related Articles Characterization of red/green cyanobacteriochrome NpR6012g4 by solution NMR spectroscopy: a hydrophobic pocket for the C15-E,anti chromophore in the photoproduct.
Biochemistry. 2015 May 20;
Authors: Rockwell NC, Martin SS, Lim S, Lagarias JC, Ames JB
Abstract
Cyanobacteriochromes (CBCRs) are cyanobacterial photosensory proteins distantly related to...
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[NMR paper] Characterization of the Simultaneous Decay Kinetics of Metarhodopsin States II and III in Rhodopsin by Solution-State NMR Spectroscopy.
Characterization of the Simultaneous Decay Kinetics of Metarhodopsin States II and III in Rhodopsin by Solution-State NMR Spectroscopy.
Related Articles Characterization of the Simultaneous Decay Kinetics of Metarhodopsin States II and III in Rhodopsin by Solution-State NMR Spectroscopy.
Angew Chem Int Ed Engl. 2014 Feb 6;
Authors: Stehle J, Silvers R, Werner K, Chatterjee D, Gande S, Scholz F, Dutta A, Wachtveitl J, Klein-Seetharaman J, Schwalbe H
Abstract
The mammalian visual dim-light photoreceptor rhodopsin is considered a prototype G...
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[NMR paper] Amino acid conservation and interactions in rhodopsin: Probing receptor activation by NMR spectroscopy.
Amino acid conservation and interactions in rhodopsin: Probing receptor activation by NMR spectroscopy.
Related Articles Amino acid conservation and interactions in rhodopsin: Probing receptor activation by NMR spectroscopy.
Biochim Biophys Acta. 2013 Oct 29;
Authors: Pope A, Eilers M, Reeves PJ, Smith SO
Abstract
Rhodopsin is a classical two-state G protein-coupled receptor (GPCR). In the dark, its 11-cis retinal chromophore serves as an inverse agonist to lock the receptor in an inactive state. Retinal-protein and protein-protein...
[NMR paper] Conformation and orientation of the retinyl chromophore in rhodopsin: a critical eval
Conformation and orientation of the retinyl chromophore in rhodopsin: a critical evaluation of recent NMR data on the basis of theoretical calculations results in a minimum energy structure consistent with all experimental data.
Related Articles Conformation and orientation of the retinyl chromophore in rhodopsin: a critical evaluation of recent NMR data on the basis of theoretical calculations results in a minimum energy structure consistent with all experimental data.
Biochemistry. 2001 Apr 10;40(14):4201-4
Authors: Singh D, Hudson BS, Middleton C,...
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[NMR paper] Photoreceptor rhodopsin: structural and conformational study of its chromophore 11-ci
Photoreceptor rhodopsin: structural and conformational study of its chromophore 11-cis retinal in oriented membranes by deuterium solid state NMR.
Related Articles Photoreceptor rhodopsin: structural and conformational study of its chromophore 11-cis retinal in oriented membranes by deuterium solid state NMR.
FEBS Lett. 1998 Jan 30;422(2):201-4
Authors: Gröbner G, Choi G, Burnett IJ, Glaubitz C, Verdegem PJ, Lugtenburg J, Watts A
Rhodopsin is the retinal photoreceptor responsible for visual signal transduction. To determine the orientation and...
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[NMR paper] NMR constraints on the location of the retinal chromophore in rhodopsin and bathorhod
NMR constraints on the location of the retinal chromophore in rhodopsin and bathorhodopsin.
Related Articles NMR constraints on the location of the retinal chromophore in rhodopsin and bathorhodopsin.
Biochemistry. 1995 Jan 31;34(4):1425-32
Authors: Han M, Smith SO
Rhodopsin is the photoreceptor in vertebrate rod cells responsible for vision at low light intensities. The photoreactive chromophore in rhodopsin is 11-cis-retinal bound to the protein via a protonated Schiff base with Glu113 as the counterion. We have used the observed 13C NMR...
QM/MM Study of the NMR Spectroscopy of the Retinyl Chromophore in Visual Rhodopsin.
Linear Mode
