Protein coupling description

Campagne, F., Jestin, R., Reversat, J. L Bemassau, J. M and Maigret, B. (1999) Visualisation and integration of G protein-coupled receptor related information help the modelling description and applications of the Viseur program. J. Comput, Aided Mol. Des. 13, 625-643. 

Table 1 Classification and Description of the Different Targets included in the In vitro Pharmacological BioPrint Profile. The number of assays per each family is detailed. Among the receptors there are 91 G-protein coupled receptors.

Figure 3. Some methods of hapten-protein coupling. Except for phosphorous in parathion, P indicates protein. See text for a description of reagents.

A general overview of G protein coupling is necessary before a description of the G protein, accessory protein, and GPCR variants associated with disease is undertaken. 

Receptors have evolved in families. In cases where the secondary metabolite family is directed against different developmental stages of such receptors, worthwhile investigations concerning receptor structure, function and phylogeny can be devised. An example is given by the recent identification of the cannabinoid G-protein-coupled receptor. The description of this work is a good example of the techniques available in this line of research (61). 

Density functional theory is a successful approach for the description of ground-state properties of metals, semiconductors, and insulators. It also has become an attractive method to calculate complex materials, such as proteins and carbon nanotubes. For example, DFT calculation has been used to compute anion-binding properties of 2,6-diamidopyridine dipyrromethane hybrid macrocycles (18), to predict drug resistance of HIV-1 reverse transcriptase to nevirapine through point mutations (19), and to analyze the 32-adrenergic G protein-coupled receptor (20). A free DFT software program also is available... 

The original Karplus equation has been subjected to continuous modifications and reparameterizations in order to embrace a vast number of different nuclear pairs on diflerent molecular environments [6—23]. The scope of this chapter is to discuss the use of Karplus-type equations for the description of the dihedral dependence of /-couplings and to gather the most relevant data available to date, specifically devoted to the characterization of backbone (secondary structure) and side-chain conformations of proteins, /-couplings over one ( J) and two (/) bond ones are not as highly used as the -couplings for structural determination, but notable exceptions will also be covered. 

The first protein associations to be studied by Brownian dynamics simulation with detailed protein models are those of cytochrome c with its electron transfer partner cytochrome c peroxidase. Simulations of the association of cytochrome c and cytochrome b have also been performed. From these simulations, electron transfer rates are computed by coupling descriptions of the electron transfer event to diffu-sional encounter trajectories of the proteins. Hiese simulations have shown that ionic-strength dependencies can be reasonably reproduced when a realistic model is employed with a heterogeneous dielectric function, that qualitative insights into the effects of mutations can be obtained, and that... 

---