title: webPDBinder: a server for the identification of ligand binding sites on protein structures.
abstract: The webPDBinder (http://pdbinder.bio.uniroma2.it/PDBinder) is a web server for the identification of small ligand-binding sites in a protein structure. webPDBinder searches a protein structure against a library of known binding sites and a collection of control non-binding pockets. The number of similarities identified with the residues in the two sets is then used to derive a propensity value for each residue of the query protein associated to the likelihood that the residue is part of a ligand binding site. The predicted binding residues can be further refined using conservation scores derived from the multiple alignment of the PFAM protein family. webPDBinder correctly identifies residues belonging to the binding site in 77% of the cases and is able to identify binding pockets starting from holo or apo structures with comparable performances. This is important for all the real world cases where the query protein has been crystallized without a ligand and is also difficult to obtain clear similarities with bound pockets from holo pocket libraries. The input is either a PDB code or a user-submitted structure. The output is a list of predicted binding pocket residues with propensity and conservation values both in text and graphical format.
authors.affiliation: Centre for Molecular Bioinformatics, Department of Biology, University of Rome Tor Vergata, Via della Ricerca Scientifica snc, 00133 Rome, Italy.
authors.forename: Valerio
authors.initials: V
authors.lastname: Bianchi
authors.forename: Iolanda
authors.initials: I
authors.lastname: Mangone
authors.forename: Fabrizio
authors.initials: F
authors.lastname: Ferrè
authors.forename: Manuela
authors.initials: M
authors.lastname: Helmer-Citterich
authors.forename: Gabriele
authors.initials: G
authors.lastname: Ausiello
mesh_terms: D001665:Binding Sites; D020407:Internet; D008024:Ligands; D008958:Models, Molecular; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism; D012984:Software
chemical_list: D008024:Ligands; D011506:Proteins