Dataset Information

SuperSite: dictionary of metabolite and drug binding sites in proteins.

ABSTRACT: The increasing structural information about target-bound compounds provide a rich basis to study the binding mechanisms of metabolites and drugs. SuperSite is a database, which combines the structural information with various tools for the analysis of molecular recognition. The main data is made up of 8000 metabolites including 1300 drugs, bound to about 290,000 different receptor binding sites. The analysis tools include features, like the highlighting of evolutionary conserved receptor residues, the marking of putative binding pockets and the superpositioning of different binding sites of the same ligand. User-defined compounds can be edited or uploaded and will be superimposed with the most similar co-crystallized ligand. The user can examine all results online with the molecule viewer Jmol. An implemented search algorithm allows the screening of uploaded proteins, in order to detect potential drug binding sites, which are similar to known binding pockets. The huge data set of target-bound compounds in combination with the provided analysis tools allow to inspect the characteristics of molecular recognition, especially for drug target interactions. SuperSite is publicly available at: http://bioinformatics.charite.de/supersite.

SUBMITTER: Bauer RA

PROVIDER: S-EPMC2686477 | biostudies-literature | 2009 Jan

REPOSITORIES: biostudies-literature

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Publications

SuperSite: dictionary of metabolite and drug binding sites in proteins.

Bauer Raphael André RA Günther Stefan S Jansen Dominic D Heeger Carolin C Thaben Paul Florian PF Preissner Robert R

Nucleic acids research 20081008 Database issue

The increasing structural information about target-bound compounds provide a rich basis to study the binding mechanisms of metabolites and drugs. SuperSite is a database, which combines the structural information with various tools for the analysis of molecular recognition. The main data is made up of 8000 metabolites including 1300 drugs, bound to about 290,000 different receptor binding sites. The analysis tools include features, like the highlighting of evolutionary conserved receptor residue ...[more]

PMID: 18842629

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Project description:BackgroundMany integral membrane proteins, like their non-membrane counterparts, form either transient or permanent multi-subunit complexes in order to carry out their biochemical function. Computational methods that provide structural details of these interactions are needed since, despite their importance, relatively few structures of membrane protein complexes are available.ResultsWe present a method for predicting which residues are in protein-protein binding sites within the transmembrane regions of membrane proteins. The method uses a Random Forest classifier trained on residue type distributions and evolutionary conservation for individual surface residues, followed by spatial averaging of the residue scores. The prediction accuracy achieved for membrane proteins is comparable to that for non-membrane proteins. Also, like previous results for non-membrane proteins, the accuracy is significantly higher for residues distant from the binding site boundary. Furthermore, a predictor trained on non-membrane proteins was found to yield poor accuracy on membrane proteins, as expected from the different distribution of surface residue types between the two classes of proteins. Thus, although the same procedure can be used to predict binding sites in membrane and non-membrane proteins, separate predictors trained on each class of proteins are required. Finally, the contribution of each residue property to the overall prediction accuracy is analyzed and prediction examples are discussed.ConclusionGiven a membrane protein structure and a multiple alignment of related sequences, the presented method gives a prioritized list of which surface residues participate in intramembrane protein-protein interactions. The method has potential applications in guiding the experimental verification of membrane protein interactions, structure-based drug discovery, and also in constraining the search space for computational methods, such as protein docking or threading, that predict membrane protein complex structures.

Dataset Information

SuperSite: dictionary of metabolite and drug binding sites in proteins.

Publications

SuperSite: dictionary of metabolite and drug binding sites in proteins.

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