Structural Databases of Biological Macromolecules


A biological macromolecule's function is determined by the chemical and physical characteristics of its three‐dimensional (3D) shape, or ‘structure’. For this reason, knowing the structure of a biomolecule is very helpful if we want to be able to understand living systems and disease. The Protein Data Bank (PDB) began as an archive of the structural data available about biological macromolecules. The advances made in all technologies have been mirrored in further development of the PDB and in the structural speciality and structural characteristic databases that have also evolved. New resource portals such as the Protein Structure Initiative (PSI) Structural Biology Knowledgebase (SBKB) also collect all available genomic, structural, and functional information together to reduce the time needed to obtain the latest information on structurally determined proteins. This article will describe selected structural databases and resources available to the public today.

Key Concepts:

  • Structural information about proteins at the atomic‐level can lead to an explanation of its role in living systems.

  • The Protein Data Bank archive is the sole provider of primary structural data of biological macromolecules worldwide.

  • The four members of the worldwide protein data bank consortium, the RCSB PDB, PDBe, PDBj and BMRB, maintain the PDB archive and provide tools for exploring and understanding the structural entries.

  • Other value‐added databases further classify derived structural information by combining the structural and/or biological aspects of a biomolecule.

  • Meta‐portals such as the Structural Biology Knowledgebase integrate all available genetic, structural, functional, and experimental information for all structurally determined proteins to enable a better understanding of sequence–structure–function relationships.

Keywords: structural biology; databases; crystallography; nuclear magnetic resonance; electron cryomicroscopy; structural genomics; structural proteomics

Figure 1.

Growth of the contents of the Protein Data Bank (as of May 2012). The number of structures deposited each year is shown in grey, the total number of structures available in black. 2012 values are projected deposited/total values based on deposition trends up to May 2012. This chart is regularly updated at

Figure 2.

Example of a structure query using the Structural Biology Knowledgebase. Users can search the SBKB by protein or DNA sequence, by Protein Data Bank (PDB) ID, UniProt (AC) or by text. Red links direct users to the primary data resources. (Top) The summary of search results includes matching structures, theoretical models, structure determination targets, protocols, and available DNA clones from the PSI Materials Repository. (Middle) the Structures tab organises the links to primary data resources. (Bottom) The SBKB's annotation notebook will provide available links to over 150 key biological databases; biological categories in the right‐hand tabs that have no existing annotations are greyed out.



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Further Reading

Arnold E, Himmel DM and Rossmann MG (eds) (2012) International Tables for Crystallography, vol. F: Crystallization of Biological Macromolecules [Chapters 21 and 24]. West Sussex, UK: John Wiley & Sons, Ltd.

Hall SR and McMahon B (eds) (2006) International Tables for Crystallography, vol. G: Definition and exchange of crystallographic data. West Sussex, UK: John Wiley & Sons, Ltd.

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Web Links

Canadian Links Directory.

Structural Biology Knowledgebase Portal to information on structurally targeted proteins, structures, theoretical models, methods, materials, technologies, and information on the Protein Structure Initiative.

Structural data resources directories: ExPASy Bioinformatics Resource Portal.

Worldwide Protein Data Bank Member organizations serve as data deposition, processing, and distribution centers for PDB data

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Gabanyi, Margaret J, and Berman, Helen M(Sep 2012) Structural Databases of Biological Macromolecules. In: eLS. John Wiley & Sons Ltd, Chichester. [doi: 10.1002/9780470015902.a0005252.pub2]