title: Exploring protein-ligand recognition with Binding MOAD.
abstract: We have recently announced the largest database of protein-ligand complexes, Binding MOAD (Mother of All Databases). After the August 2004 update, Binding MOAD contains 6816 complexes. There are 2220 protein families and 3316 unique ligands. After searching 6000+ crystallography papers, we have obtained binding data for 1793 (27%) of the complexes. We have also created a non-redundant set of complexes with only one complex from each protein family; in that set, 630 (28%) of the unique complexes have binding data. Here, we present information about the data provided at the Binding MOAD website. We also present the results of mining Binding MOAD to map the degree of solvent exposure for binding sites. We have determined that most cavities and ligands (70-85%) are well buried in the complexes. This fits with the common paradigm that a large degree of contact between the ligand and protein is significant in molecular recognition. GoCAV and the GoCAV viewer are the tools we created for this study. To share our data and make our online dataset more useful to other research groups, we have integrated the viewer into the Binding MOAD website (www.BindingMOAD.org).
authors.affiliation: Biophysics Research Division, University of Michigan, Ann Arbor, MI 48109-1055, USA.
authors.forename: Richard D
authors.initials: RD
authors.lastname: Smith
authors.forename: Liegi
authors.initials: L
authors.lastname: Hu
authors.forename: Jayson A
authors.initials: JA
authors.lastname: Falkner
authors.forename: Mark L
authors.initials: ML
authors.lastname: Benson
authors.forename: Jason P
authors.initials: JP
authors.lastname: Nerothin
authors.forename: Heather A
authors.initials: HA
authors.lastname: Carlson
mesh_terms: D001665:Binding Sites; D018360:Crystallography, X-Ray; D030562:Databases, Protein; D006801:Humans; D020407:Internet; D008024:Ligands; D008956:Models, Chemical; D008958:Models, Molecular; D011485:Protein Binding; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism*; D012997:Solvents / Q000737:chemistry; D014584:User-Computer Interface
chemical_list: D008024:Ligands; D011506:Proteins; D012997:Solvents