ValTrendsDB: bringing Protein Data Bank validation information closer to the user

. 2019 Dec 15 ; 35 (24) : 5389-5390.

Jazyk angličtina Země Velká Británie, Anglie Médium print

Typ dokumentu časopisecké články, práce podpořená grantem

Perzistentní odkaz   https://www.medvik.cz/link/pmid31263870

SUMMARY: Structures in PDB tend to contain errors. This is a very serious issue for authors that rely on such potentially problematic data. The community of structural biologists develops validation methods as countermeasures, which are also included in the PDB deposition system. But how are these validation efforts influencing the structure quality of subsequently published data? Which quality aspects are improving, and which remain problematic? We developed ValTrendsDB, a database that provides the results of an extensive exploratory analysis of relationships between quality criteria, size and metadata of biomacromolecules. Key input data are sourced from PDB. The discovered trends are presented via precomputed information-rich plots. ValTrendsDB also supports the visualization of a set of user-defined structures on top of general quality trends. Therefore, ValTrendsDB enables users to see the quality of structures published by selected author, laboratory or journal, discover quality outliers, etc. ValTrendsDB is updated weekly. AVAILABILITY AND IMPLEMENTATION: Freely accessible at http://ncbr.muni.cz/ValTrendsDB. The web interface was implemented in JavaScript. The database was implemented in C++. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.

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Bruno I.J. et al. (2004) Retrieval of crystallographically-derived molecular geometry information. J. Chem. Inf. Comput. Sci., 44, 2133–2144. PubMed

Burley S.K. et al. (2018) Protein Data Bank: the single global archive for 3D macromolecular structure data. Nucleic Acids Res., 47, D520–D528. PubMed PMC

Chen V.B. et al. (2010) MolProbity: all-atom structure validation for macromolecular crystallography. Acta Crystallogr. D Biol. Crystallogr., 66, 12–21. PubMed PMC

Gore S. et al. (2017) Validation of structures in the Protein Data Bank. Structure, 25, 1916–1927. PubMed PMC

Rupp B. (2012) Detection and analysis of unusual features in the structural model and structure-factor data of a birch pollen allergen. Acta Crystallogr. Sect. F Struct. Biol. Cryst. Commun., 68, 366–376. PubMed PMC

Sehnal D. et al. (2015) ValidatorDB: database of up-to-date validation results for ligands and non-standard residues from the Protein Data Bank. Nucleic Acids Res. Database Issue, 43, D369–D375. PubMed PMC

Westbrook J.D. et al. (2015) The chemical component dictionary: complete descriptions of constituent molecules in experimentally determined 3D macromolecules in the Protein Data Bank. Bioinformatics, 31, 1274–1278. PubMed PMC

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