title: Prediction of ligand binding sites using homologous structures and conservation at CASP8.
abstract: The critical assessment of protein structure prediction experiment is a blind assessment of the prediction of protein structure and related topics including function prediction. We present our results in the function/binding site prediction category. Our approach to identify binding sites combined the use of the predicted structure of the targets with both residue conservation and the location of ligands bound to homologous structures. We obtained an average coverage of 83% and 56% accuracy. Analysis of our predictions suggests that over-prediction reduces the accuracy obtained due to large areas of conservation around the binding site that do not bind the ligand. In some proteins such conserved residues may have a functional role. A server version of our method will soon be available.
authors.affiliation: Structural Bioinformatics Group, Centre for Bioinformatics, Imperial College London, London SW7 2AZ, United Kingdom.
authors.forename: Mark N
authors.initials: MN
authors.lastname: Wass
authors.forename: Michael J E
authors.initials: MJ
authors.lastname: Sternberg
mesh_terms: D000595:Amino Acid Sequence; D001665:Binding Sites; D019295:Computational Biology / Q000379:methods*; D017124:Conserved Sequence; D008024:Ligands; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D016415:Sequence Alignment / Q000379:methods*; D020539:Sequence Analysis, Protein / Q000379:methods*
chemical_list: D008024:Ligands; D011506:Proteins