PED in 2024: improving the community deposition of structural ensembles for intrinsically disordered proteins

• Published in: Nucleic acids research 2024-01, Vol.52 (D1), p.D536-D544
• Main Authors: Ghafouri, Hamidreza, Lazar, Tamas, Del Conte, Alessio, Tenorio Ku, Luiggi G, Tompa, Peter, Tosatto, Silvio C E, Monzon, Alexander Miguel
• Format: Article
• Language: English
• Subjects: Databases, Protein; Intrinsically Disordered Proteins - chemistry; Life Sciences; Molecular Dynamics Simulation; Nuclear Magnetic Resonance, Biomolecular; Protein Conformation
• ISSN: 0305-1048; 1362-4962; 1362-4962
• DOI: 10.1093/nar/gkad947

Abstract The Protein Ensemble Database (PED) (URL: https://proteinensemble.org) is the primary resource for depositing structural ensembles of intrinsically disordered proteins. This updated version of PED reflects advancements in the field, denoting a continual expansion with a total of 461 entries and 538 ensembles, including those generated without explicit experimental data through novel machine learning (ML) techniques. With this significant increment in the number of ensembles, a few yet-unprecedented new entries entered the database, including those also determined or refined by electron paramagnetic resonance or circular dichroism data. In addition, PED was enriched with several new features, including a novel deposition service, improved user interface, new database cross-referencing options and integration with the 3D-Beacons network—all representing efforts to improve the FAIRness of the database. Foreseeably, PED will keep growing in size and expanding with new types of ensembles generated by accurate and fast ML-based generative models and coarse-grained simulations. Therefore, among future efforts, priority will be given to further develop the database to be compatible with ensembles modeled at a coarse-grained level. Graphical Abstract Graphical Abstract