Published in

Oxford University Press, Nucleic Acids Research, D1(50), p. D534-D542, 2021

DOI: 10.1093/nar/gkab988

International Union of Crystallography, Acta Crystallographica Section A: Foundations and Advances, a2(78), p. e317-e317, 2022

DOI: 10.1107/s2053273322094116

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PDBe-KB: collaboratively defining the biological context of structural data

Journal article published in 2022 by and Mihaly Varadi, Mandar Deshpande, Nurul Nadzirin, Stephen Anyango, John Berrisford, Sreenath S. Nair, Lukas Pravda, David Armstrong, Preeti Choudhary, Ahsan Tanweer, Jiri Damborsky, Alessia David, Juan Fernandez Recio, Bissan Al-Lazikani, Jose Maria Carazo and other authors.
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Abstract The Protein Data Bank in Europe – Knowledge Base (PDBe-KB, https://pdbe-kb.org) is an open collaboration between world-leading specialist data resources contributing functional and biophysical annotations derived from or relevant to the Protein Data Bank (PDB). The goal of PDBe-KB is to place macromolecular structure data in their biological context by developing standardised data exchange formats and integrating functional annotations from the contributing partner resources into a knowledge graph that can provide valuable biological insights. Since we described PDBe-KB in 2019, there have been significant improvements in the variety of available annotation data sets and user functionality. Here, we provide an overview of the consortium, highlighting the addition of annotations such as predicted covalent binders, phosphorylation sites, effects of mutations on the protein structure and energetic local frustration. In addition, we describe a library of reusable web-based visualisation components and introduce new features such as a bulk download data service and a novel superposition service that generates clusters of superposed protein chains weekly for the whole PDB archive.