Bio Saga Blog - A Chronicle of Life Sciences & Informatics

Many of you involved in structure based drug discovery will know very well about the numerous problems and errors in the data found in the Protein Data Bank (PDB) especially concerning the ligand structures. There have been a lot of publications about such errors, e.g. in Jones et al. J Mol. Biol. (1997) 267 :727, and I heard various conference presentations about this topic too, e.g. by Gerard Kleywegt (University of Uppsala), titled “Protein crystallography: not as simple as ABC then?” at Bryn Mawr, Philadelphia (15-19 October 2007) eChemInfo meeting . The errors are often blamed on the low resolution of the structures involving large protein structures (often thousands of atoms). One would assume that the small molecule crystal structures of the Cambridge Structural Database ( CSD ) do not have such errors, since they have much higher resolution and dealing with small molecules. Let me correct that wrong assumption! Do you want to know more?

The Protein Data Bank Japan (PDBj) curates , edits and distributes protein structural data as a member of the worldwide Protein Data Bank (wwPDB) and currently processes 25–30% of all deposited data in the world. Structural information is enhanced by the addition of biological and biochemical functional data as well as experimental details extracted from the literature and other databases. Several applications have been developed at PDBj for structural biology and biomedical studies : (i) a Java-based molecular graphics viewer, j V; (ii) display of electron density maps for the evaluation of structure quality; (iii) an extensive database of molecular surfaces for functional sites, e F-site, as well as a search service for similar molecular surfaces, e F-seek; (iv) identification of sequence and structural neighbors; (v) a graphical user interface to all known protein folds with links to the above applications, Protein Globe. Recent examples are shown that highlight the...

Research archive doubles in size since 2004 NEW BRUNSWICK, N.J. The Protein Data Bank ( PDB ) based at Rutgers, The State University of New Jersey, and the University of California-San Diego (UCSD) this month reached a significant milestone in its 37-year history. The 50,000th molecule structure was released into its archive, joining other structures vital to pharmacology , bioinformatics and education. With its origins in a handwritten petition circulated at a scientific meeting, the PDB is the single worldwide repository for the three-dimensional structures of large molecules and nucleic acids। This freely available online library allows biological researchers and students to study, store and share molecular information on a global scale. Officially founded in 1971 with seven structures at Brookhaven National Laboratory, the archive is managed by a consortium called the worldwide Protein Data Bank ( wwPDB ). Today, the PDB archive receives approximately 25 new experimentally determi...