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Journal Articles Bioinformatics Year : 2022

ProtNAff: Protein-bound Nucleic Acid filters and fragment libraries


Motivation: Atomistic models of Nucleic Acids (NA) fragments can be used to model the 3D structures of specific protein-NA interactions and address the problem of great NA flexibility, especially in their single-stranded regions. One way to obtain relevant NA fragments is to extract them from existing 3D structures corresponding to the targeted context (e.g. specific 2D structures, protein families, sequences) and to learn from them. Several databases exist for specific NA 3D motifs, especially in RNA, but none can handle the variety of possible contexts. Results: This paper presents protNAff, a new pipeline for the conception of searchable databases on the 2D and 3D structures of protein-bound NA, the selection of context-specific (regions of) NA structures by combinations of filters, and the creation of context-specific NA fragment libraries. The strength of this pipeline is its modularity, allowing users to adapt it to many specific modeling problems. As examples, the pipeline is applied to the quantitative analysis of (i) the sequence-specificity of trinucleotide conformations, (ii) the conformational diversity of RNA at several levels of resolution, (iii) the effect of protein binding on RNA local conformations, and (iv) the protein-binding propensity of RNA hairpin loops of various lengths. Availability: The source code is freely available for download at URL The database and the trinucleotide fragment library are downloadable at URL
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Dates and versions

hal-03765772 , version 1 (31-08-2022)



Antoine Moniot, Yann Guermeur, Sjoerd Jacob de Vries, Isaure Chauvot de Beauchêne. ProtNAff: Protein-bound Nucleic Acid filters and fragment libraries. Bioinformatics, 2022, 38 (162022-07-01), pp.3911-3917. ⟨10.1093/bioinformatics/btac430⟩. ⟨hal-03765772⟩
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