The Protein Data Bank ( PDB ) and Macromolecular Structure Data Supporting Computer‐Aided Drug Design

The Protein Data Bank (PDB) archives structural models of biological macromolecules, derived from experimental data. The PDB archive contains over 200,000 structures of proteins, DNA, RNA, and their complexes with small molecules, including cofactors and inhibitors. It is a vital resource for computer-aided drug design, containing structural information on large numbers of drugs and how they bind to their protein targets. This chapter introduces the type of data available in the PDB, how it is organized and curated, and how it can be used to support drug design. It also gives an overview of the tools and resources at PDBe and PDBe-KB, highlighting how these can support understanding of drug binding and function in PDB structures to improve research within this area.