Michino, Mayako; Shi, Lei
Computational Approaches in the Structure-Function Studies of Dopamine Receptors

In studying the structure-function relationship of dopamine receptors (DARs), computational approaches have played increasingly important roles in integrating the experimental findings and start to lead the discovery process. The sequence conservation among DARs and its homologous receptors provides a framework to deduce the overall topology, to identify the functionally important structural motifs, and to allow the generalization of the findings from other homologous receptors to DARs. The availability of high-resolution structural information of close homologs and dopamine D3 receptor in recent years, in combination with the development of computational algorithms, has promoted detailed characterizations that revealed the structural basis of the subtype-selectivity and efficacy, and led to identification of novel ligands by structure-based virtual screening. Taken together, the accumulated understanding of structure-function relationship of DARs establishes the basis for the structure-based rational drug and ligand discovery for these receptors.


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