Exploring protein-ligand recognition with binding MOAD

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 GoCAVviewer 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). (c) 2005 Elsevier Inc. All rights reserved.