Implementing the “Best Template Searching” tool into Adenosiland platform

BACKGROUND: Adenosine receptors (ARs) belong to the G protein-coupled receptors (GCPRs) family. The recent release of X-ray structures of the human A(2A) AR (h A(2A) AR ) in complex with agonists and antagonists has increased the application of structure-based drug design approaches to this class of receptors. Among them, homology modeling represents the method of choice to gather structural information on the other receptor subtypes, namely A(1), A(2B), and A(3) ARs. With the aim of helping users in the selection of either a template to build its own models or ARs homology models publicly available on our platform, we implemented our web-resource dedicated to ARs, Adenosiland, with the “Best Template Searching” facility. This tool is freely accessible at the following web address: http://mms.dsfarm.unipd.it/Adenosiland/ligand.php. FINDINGS: The template suggestions and homology models provided by the “Best Template Searching” tool are guided by the similarity of a query structure (putative or known ARs ligand) with all ligands co-crystallized with hA(2A) AR subtype. The tool computes several similarity indexes and sort the outcoming results according to the index selected by the user. CONCLUSIONS: We have implemented our web-resource dedicated to ARs Adenosiland with the “Best Template Searching” facility, a tool to guide template and models selection for hARs modelling. The underlying idea of our new facility, that is the selection of a template (or models built upon a template) whose co-crystallized ligand shares the highest similarity with the query structure, can be easily extended to other GPCRs.