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Review
. 2012;19(8):1090-109.
doi: 10.2174/092986712799320556.

Action of molecular switches in GPCRs--theoretical and experimental studies

Affiliations
Free PMC article
Review

Action of molecular switches in GPCRs--theoretical and experimental studies

B Trzaskowski et al. Curr Med Chem. 2012.
Free PMC article

Abstract

G protein coupled receptors (GPCRs), also called 7TM receptors, form a huge superfamily of membrane proteins that, upon activation by extracellular agonists, pass the signal to the cell interior. Ligands can bind either to extracellular N-terminus and loops (e.g. glutamate receptors) or to the binding site within transmembrane helices (Rhodopsin-like family). They are all activated by agonists although a spontaneous auto-activation of an empty receptor can also be observed. Biochemical and crystallographic methods together with molecular dynamics simulations and other theoretical techniques provided models of the receptor activation based on the action of so-called "molecular switches" buried in the receptor structure. They are changed by agonists but also by inverse agonists evoking an ensemble of activation states leading toward different activation pathways. Switches discovered so far include the ionic lock switch, the 3-7 lock switch, the tyrosine toggle switch linked with the nPxxy motif in TM7, and the transmission switch. The latter one was proposed instead of the tryptophan rotamer toggle switch because no change of the rotamer was observed in structures of activated receptors. The global toggle switch suggested earlier consisting of a vertical rigid motion of TM6, seems also to be implausible based on the recent crystal structures of GPCRs with agonists. Theoretical and experimental methods (crystallography, NMR, specific spectroscopic methods like FRET/BRET but also single-molecule-force-spectroscopy) are currently used to study the effect of ligands on the receptor structure, location of stable structural segments/domains of GPCRs, and to answer the still open question on how ligands are binding: either via ensemble of conformational receptor states or rather via induced fit mechanisms. On the other hand the structural investigations of homoand heterodimers and higher oligomers revealed the mechanism of allosteric signal transmission and receptor activation that could lead to design highly effective and selective allosteric or ago-allosteric drugs.

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Figures

Fig. (1)
Fig. (1)
General scheme of topology and location of conserved residues in Rhodopsin-like GPCRs. Number of residues and their locations in each TM is based on chemokine receptor CXCR4 (H8 is not present in the crystal structure so it is shown transparent). Residues in bold are the most conserved in each TM. Sequence motifs are shown as gray areas. An alternative position of proline residue in TM2 is denoted by (P). Detailed description of figure is done in main text.
Fig. (2)
Fig. (2)
The action of molecular switches in GPCRs. Four switches are shown: transmission switch, tyrosine toggle switch, ionic lock, and 3-7 lock. They are shown based on the crystal structures of rhodopsin, β2AR and A2AR with agonists and antagonists/inverse agonists. Their id numbers from Protein Data Bank are provided – first number for inactive and second for active receptor. Additionally, the structural formulas of agonists from the crystal structures of active receptors are shown. The general scheme of GPCR structure is shown based on the crystal structure of chemokine receptor CXCR4 with a small ligand. Blue arrows in circular panels indicate motions of receptor structure during action of particular switch. Inactive receptor structure is shown in gray while active one in color. The residues are numbered according to the Ballesteros-Weinstein numbering scheme [90].
Fig. (3)
Fig. (3)
Rearrangement of hydrogen bond network in rhodopsin during its activation. A. The crystal structure of inactive rhodopsin (Protein Data Bank id 1GZM). B. The crystal structure of constitutively active Glu3.28Gln mutant of rhodopsin with all-trans retinal unbound from Lys7.43 but still present in the binding site (Protein Data Bank id 2X72). Both structures include water molecules (shown as red spheres) which participate in hydrogen bond network. In the inactive rhodopsin there is a hydrophobic area consisted of five residues located in helices TM2, TM3 and TM6 (in yellow) which form a hydrophobic barrier (area in green) separating residues in CwxP (cyan) and nPxxy (blue) motifs from those of (d/e)Ry motif (orange). In the activated rhodopsin a rotation of TM6 disrupts the water mediated link between TM6 and TM7 and reorganizes the hydrogen bond network. Two tyrosine residues Tyr5.58 and Tyr7.53 reposition and fill the uncovered gap between TM3 and TM6 to extend hydrogen bond network toward (d/e)Ry motif and a fragment of G protein G􀀁CT (pink). Figure is based on [122]. The residues are numbered according to the Ballesteros-Weinstein numbering scheme [90].

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