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The Drugsite Server


The DrugSite server provides web-based access to computational services for protein conformational searching based on Distance Geometry Matching (DGM). DGM can be used to very rapidly search known protein structures from the protein Data Bank for substructures with a particular geometry, and then to align proteins based on those similar portions. These services are unique in that targeted substructures can be arbitrarily complex, and may include disconnected segments of polypeptide or polynucleotide. Target substructures may also span protein-protein or protein-DNA/RNA complexes known from experimental structural biology.

Complex but conserved substructural scaffolds can sometimes be identified in otherwise diverse proteins that permit the improved overlay of binding sites and protein-ligand complexes for structure-based design[1]. This server maintains a database of user-contributed overlay methods for superimposing proteins based on similar structural features relevant to ligand binding, and provides tools to optimally overlay structures with these methods and download results for viewing. Here, overlay methods may be made, tested, applied and stored for use by other users. A personal database of pre-aligned complexes can be stored and used as a vehicle for sharing aligned structural data with collaborators.

For information about citing DrugSite papers, computing infrastructure, site status and updates click About link. For developer credits and information about the tools used by this application, click on Credits.