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315 results for “RNA structure”
Datasets and Jupyter notebook for the structural analysis of protein-RNA interface evolution
<p>The present repository contains data and code related to our manuscript "Structural comparison of protein-RNA homologous interfaces reveals widespread overall conservation contrasted with versatility in polar contacts". In the manuscript, we analyze the evolution of protein-RNA interfaces by building a dataset of protein-RNA interologs (homologous interfaces) and exploring how interface contacts are conserved between homologous interfaces, as well as possible explanations for non-conserved contacts.</p> <p>This repository contains the following files:</p> <ul> <li>DataAnalysisNotebook.ipynb is a Jupyter notebook to reproduce contact conservation analysis and all figures from our manuscript, and to explore data</li> <li>env.yaml is an environment file in order to build a Conda/Mamba environment to run the Jupyter notebook </li> <li>2022-02-21-PDB.csv contains data from the PDB about 3D structures of complexes containing interacting protein and RNA chains (PDB structure identifier, chain identifiers, experimental technique and resolution)</li> <li>2022-02-21-PDB_proteinchainscontactingRNAchains.groupbp.tsv contains more detailed information about interacting protein and RNA chains from these complexes (PDB and chain identifiers, protein and RNA size, interface size and number of contacts)</li> <li>2022-02-21-PDB_proteinchainscontactingRNAchains.groupbp.txt.selectXE_2.50_p30_r10_pi5_ri5_rep_bc-100.out_RNAcl_0.99.tsv contains the same detailed information, restricted to the filtered dataset used as a starting point in our interolog search pipeline</li> <li>PDBinterfaceAlign.csv contains information about the structural alignment of pairs of protein-RNA interactions (structural alignment TM-scores, sequence identity and coverage)</li> <li>DataInterologsParam.tsv contains information about a pre-filtered set of 2587 potential interologs (including interface RMSD, sequence identity and coverage and interface size)</li> <li>DataInterologsContactsFixedSASA.tsv contains detailed information about conserved and non-conserved contacts in the final set of 2022 interologs (atomic contacts, apolar contacts, hydrogen bonds, salt bridges and stacking information for aminoacid-nucleotide pairs, as well as information about whether each belongs to the interface, secondary structures, and the aminoacid surface accessibility and evolutionary conservation metrics) - compared to version 1, the calculation of solvent accessibility was fixed for a number of interolog pairs</li> <li>DataCons.csv contains precomputed contact conservation metrics for each of the 2022 interolog pairs, for fast reproduction of manuscript figures</li> <li>DataInterologsContactsResampledMaintainStructSeqId.tsv, DataInterologsContactsShuffled.tsv and DataInterologsShuffled.tsv relate to baselines computed for contact conservation assessment</li> <li>clan.txt, clan_membership.txt, ecod.latest.domains.uniq.txt, rfam_interfaces_977.txt, DataGroupsECOD.tsv, DataGroupesRFAM.tsv, DataGroupsRFAMClan.tsv, DataInterfaceGroupsECOD.tsv and DataInterfaceGroupsRFAM.tsv relate to the ECOD (respectively Rfam) classification of protein domains (respectively RNA) in protein-RNA interfaces from our dataset</li> <li>ListeIntraHbonds.pkl and ListeIntraSaltBridges.pkl are pickle-format data files containing intra-molecular hydrogen bonds and salt bridges (respectively) that are used to analyse scenarii of compensation for non-conserved polar contacts.</li> </ul>
Evaluating the influence of structural properties on proximity metric performance in single cell RNA-seq data - Datasets
<p>Includes raw and processed copies of the scRNA-seq datasets used for the paper: '<strong>How does data structure impact cell-cell similarity? Evaluating the influence of structural properties on proximity metric performance in single cell RNA-seq data.'</strong></p> <p><strong>Real scRNA-seq.zip </strong>contains the Abundant (subset1) and Rare (subset 2) subsets generated to represent discretely structured datasets (sourced from<strong> </strong> Wegmann et al. 2019) and the continuously structured data (sourced from Popescu et al. 2019).</p> <p><strong>Simulated scRNA-seq.zip</strong> contains the Abundant, Moderately-Rare and Ultra-Rare subsets for discretely and continuously structured datasets. All data was simulated using the PROSSTT package in Python 3.8, as well as the dataset containing the labels to re-produce Figure 3 of the manuscript.</p> <p><strong>Results.zip </strong>contains the results for all datasets from the full analysis, in a pickled python dictionary. Code to read in and visualise results is available on the projects github</p> <p>The scripts for the dataset generation, processing and visualisation of results are available at <a href="https://github.com/Ebony-Watson/scProximitE">our github for the scProcimitE package</a>, and documentation is available <a href="https://ebony-watson.github.io/scProximitE/">here</a>.</p>
Structural Interaction Fingerprints and Machine Learning for predicting and explaining binding of small molecule ligands to RNA: a benchmark dataset
<p><b>Structural Interaction Fingerprints and Machine Learning for predicting and explaining binding of small molecule ligands to RNA: a benchmark dataset.</b></p><p>Ribonucleic acids (RNA) play crucial roles in living organisms as they are involved in key processes necessary for proper cell functioning. Some RNA molecules, such as bacterial ribosomes and precursor messenger RNA, are targets of small molecule drugs, while others, e.g., bacterial riboswitches or viral RNA motifs are considered as potential therapeutic targets. Thus, the continuous discovery of new functional RNA increases the demand for developing compounds targeting them and for methods for analyzing RNA—small molecule interactions. We recently developed fingeRNAt - a software for detecting non-covalent bonds formed within complexes of nucleic acids with different types of ligands. The program detects several non-covalent interactions, such as hydrogen and halogen bonds, ionic, Pi, inorganic ion- and water-mediated, lipophilic interactions, and encodes them as computational-friendly Structural Interaction Fingerprint (SIFt). Here we present the application of SIFts accompanied by machine learning methods for binding prediction of small molecules to RNA targets. We show that SIFt-based models outperform the classic, general-purpose scoring functions in virtual screening. We discuss the aid offered by Explainable Artificial Intelligence in the analysis of the binding prediction models, elucidating the decision-making process, and deciphering molecular recognition processes.</p>
Joint embedding of vertebrate brain single-cell RNA-Seq using sequence or structure
<p>Embeddings of single-cell RNA-Seq data from three adult vertebrate brain datasets into Orthogroup feature space or Structural cluster feature space. Orthogroups were generated using OrthoFinder v5.5.0; Structural clusters were assigned by using FoldSeek to cluster AlphaFold-v4 structural predictions.<br> <br> The three datasets used as the basis for these embeddings were:</p> <ul> <li>sample <a href="https://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSM3768152">"Brain8"</a> from the <a href="https://www.frontiersin.org/articles/10.3389/fcell.2021.743421/full">Jiang et al. 2021</a> zebrafish cell atlas (files beginning with GSM3768152)</li> <li>sample <a href="https://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSM2906405">"Brain1"</a> from the <a href="https://www.sciencedirect.com/science/article/pii/S0092867418301168#sec4">Han et al. 2018</a> mouse cell atlas (files beginning with GSM2906405)</li> <li>sample <a href="https://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSM6214268">"Xenopus_brain_COL65"</a> from the <a href="https://www.nature.com/articles/s41467-022-31949-2">Liao et al. 2022</a> Xenopus laevis adult cell atlas (files beginning with GSM6214268)</li> </ul> <p>For each dataset, we also generated a standardized cell type annotation file based on the author's originally provided cell type annotation data. The first column is the cell barcode for that species and the second column is the original study's cell type annotation for that cell.</p> <p>For the Xenopus brain data, we removed around ~18k cells that were not annotated in the original data to simplify data analyses - these are reflected in the files with the "subsampled" suffix. Subsampled versions of the data are also available for the joint embedding space (prefixed with "DrerMmusXlae").</p> <p>For the final datasets used in our analyses, we also provide features x cell matrices as .h5ad files for smaller file sizes and faster loading using Scanpy. </p> <p>For visualizing our UMAP plots of our top200 embedding space, we provide ".tsv" files with a variety of metrics and the x and y positions of each cell in the UMAP. See "DrerMmusXlae_adultbrain_FoldSeek_plotlydata.tsv" and "DrerMmusXlae_adultbrain_OrthoFinder_plotlydata.tsv"</p> <p>These data are part of the Arcadia Science Pub titled <a href="https://doi.org/10.57844/arcadia-vw5e-2670">"Comparing gene expression across species based on protein structure instead of sequence"</a>.</p>
Simultaneous estimation of gene regulatory network structure and RNA kinetics from single cell gene expression
<p>Supplemental Data 1 is single-cell response to rapamycin count data first sequenced in this work and deposited in GEO with accession GSE242556. It is a 173348 rows × 5847 columns TSV.GZ file where the first row is a header, the first 5843 columns are integer gene counts, and the final 4 columns ('Gene', 'Replicate', 'Pool', and 'Experiment') are cell-specific metadata.</p> <p>Supplemental Data 2 is bulk response to rapamycin count data first sequenced in this work. It is a 33 rows × 5847 columns TSV.GZ file where the first row is a header, the first 5843 columns are integer gene counts, and the final 4 columns ('Oligo', 'Time', 'Replicate', and 'Sample_barcode') are sample-specific metadata.</p> <p>Supplemental Data 3 is single-cell count data published as GSE125162 and re-analyzed with the pipeline used for single-cell quantification in this work. It is a 65068 rows × 5850 columns TSV.GZ file where the first row is a header, the first 5843 columns are integer gene counts, and the final 7 columns ('Condition', 'Sample', 'Genotype_Group', 'Genotype_Individual', 'Genotype', 'Replicate', 'Cell_Barcode') are cell-specific metadata.</p> <p>Supplemental Data 4 is the four deep learning models trained in this work. It is a TAR.GZ file containing the final biophysical transcription/decay model, the pre-trained decay model, the velocity prediction model, and the count prediction model. Each model file is an h5 file containing a pytorch model that can be loaded with supirfactor\_dynamical.read().</p> <p>Supplemental Data 5 is the prior knowledge network used to constrain the models for TF interpretability. It is a 1574 rows × 204 columns [Genes x TFs] TSV.GZ file where the first row is a header with TF names, the first column is an index of gene names, and TF-gene interactions are indicated by non-zero values in the matrix. There are 2799 TF-gene interactions.</p> <p><br> Supplemental Table 6 is the oligonucleotide sequences used in this work. It is a TSV file with a header row.</p> <p>Supplemental Table 7 is the yeast strains used in this work. It is a TSV file with a header row.</p> <p>Supplemental Table 8 is gene metadata used in this work (e.g. Ribosomal Protein gene labels, etc). It is a TSV file with a header row.</p> <p>Supplemental Table 9 is FY4/5 growth curve data generated in this work. It is a 20 rows × 7 columns TSV file where the first row is a header with replicate IDs, the first column is an index of times in minutes, and values are cell densities in YPD culture, in units of 10$^6$ cells / mL.</p> <p>Supplemental Data 10 is a TAR.GZ file containing the yeast SacCer3 genome, modified to add UTR sequences, that was used to generate transcripts for kallisto pseudoalignment in this work.</p>
Chemical-genetic interrogation of RNA polymerase mutants reveals structure-function relationships and physiological tradeoffs
<p>The multi-subunit bacterial RNA polymerase (RNAP) and its associated regulators carry out transcription and integrate myriad regulatory signals. Numerous studies have interrogated the inner workings of RNAP, and mutations in genes encoding RNAP drive adaptation of <i>Escherichia coli</i> to many health- and industry-relevant environments, yet a paucity of systematic analyses has hampered our understanding of the fitness benefits and trade-offs from altering RNAP function. Here, we conduct a chemical-genetic analysis of a library of RNAP mutants. We discover phenotypes for non-essential insertions, show that clustering mutant phenotypes increases their predictive power for drawing functional inferences, and demonstrate that some RNA polymerase mutants both decrease average cell length and confer insensitivity to killing by cell-wall targeting antibiotics. Our findings demonstrate that RNAP chemical-genetic interactions provide a general platform for interrogating structure-function relationships <i>in vivo</i> and for identifying physiological trade-offs of mutations, including those relevant for disease and biotechnology. This strategy should have broad utility for illuminating the role of other important protein complexes.</p>
Supplementary materials for "Relative Information Gain: Shannon entropy-based measure of the relative structural conservation in RNA alignments"
<p>Supplementary materials for "Relative Information Gain: Shannon entropy-based measure of the relative structural conservation in RNA alignments". These include precalculated RNA Blocks, MBRs (Matrix of Bear encoded RNA), sPSSMs (structural Position Specific Scoring Matrix), RIG (Relative Information Gain) scores, and plots calculated for 3016 Rfam 14.1 families. In particular:</p> <ul> <li><strong>alignments.zip:</strong> zipped file containing the structural alignments for each Rfam family.</li> <li><strong>RNA_Blocks.zip</strong>: zipped file containing the RNA blocks used to derive different substitution matrices.</li> <li><strong>MBRs.zip</strong>: zipped file containing the substitution matrices.</li> <li><strong>sPSSMs.zip</strong>: zipped file containing the structural Position Specific Scoring Matrices.</li> <li><strong>RIGs.zip</strong>: zipped file containing the RIG scores.</li> <li><strong>entropy.zip</strong>: zipped file containing the (rescaled) entropy.</li> <li><strong>plots.zip</strong>: zipped file containing the plots. </li> </ul> <p>All the scripts to build all these files are available at <a href="https://github.com/helmercitterich-lab/RIG">https://github.com/helmercitterich-lab/RIG</a>.</p>
Progress Toward SHAPE Constrained Computational Prediction of Tertiary Interactions in RNA Structure
<p>Supplementary repository for the "Progress Toward SHAPE Constrained Computational Prediction of Tertiary Interactions in RNA Structure" article. Contains the simulation on the <em>Didymium iridis</em> lariat-capping ribozyme (DiLCrz, PDB ID: 4P8Z).</p>
Double-stranded RNA structural elements holding the key to translational regulation in cancer: the case of editing in RNA Binding Motif Protein 8A
<p>Raw data supporting the manuscript</p> <p>Abukar, A.;Wipplinger, M.;<br> Hariharan, A.; Sun, S.; Ronner, M.;<br> Sculco, M.; Okonska, A.;<br> Kresoja-Rakic, J.; Rehrauer, H.; Qi, W.;<br> et al. Double-Stranded RNA<br> Structural Elements Holding the Key<br> to Translational Regulation in Cancer:<br> The Case of Editing in RNA-Binding<br> Motif Protein 8A. Cells 2021, 10, 3543.<br> https://doi.org/10.3390/<br> cells10123543</p>
Analyses of human cancer driver genes uncovers evolutionarily conserved RNA structural elements involved in posttranscriptional control - associated datasets
<p>These datasets include raw data output and associated files from ScanFold and CMbuilder analyses of human cancer driver gene mRNA. ScanFold was used to predict RNA regions of unusual thermodynamic stability, and CMbuilder was used to evaluate covariation of the predicted structures in those regions. Please view the file <em>README_general_description_Zenodo_files.txt</em> for brief descriptions of the content.</p> <p>These data are associated with the manuscript entitled <em>Analyses of human cancer driver genes uncovers evolutionarily conserved RNA structural elements involved in posttranscriptional control</em>. The manuscript has currently been submitted for review in PLOS ONE.</p>
patteRNA: transcriptome-wide search for functional RNA elements via structural data signatures, Datasets.
<p>Datasets, code and results supporting the manuscript:</p> <p>Ledda M. & Aviran S., patteRNA: transcriptome-wide search for functional RNA elements via structural data signatures</p>
Chemical-genetic interrogation of RNA polymerase mutants reveals structure-function relationships and physiological tradeoffs
Open the record for dataset details and reuse information.
Dataset for "A Comparative Review of Deep Learning Methods for RNA Tertiary Structure Prediction"
<p>Datasets used in "A Comparative Review of Deep Learning Methods for RNA Tertiary Structure Prediction".</p> <p>The provided zip file contains:</p> <ul> <li><strong>Datasets 1–3:</strong> For each dataset, directories include input sequences (FASTA), multiple sequence alignments (MSAs in AFA format), and normalized predicted structures from six deep learning tools. Dataset 3 also contains references - RNA chains extracted from complexes. These folders also include a CSV file with all metrics for all RNAs and tools.</li> <li><strong>Dataset 4:</strong> A text file listing the PDB IDs of RNAs included in this dataset, which is a subset of Dataset 3.</li> <li><strong>Dataset complexes:</strong> RNA chains extracted from predicted complexes, where predictions are made by AlphaFold 3 web server and, in some cases, RoseTTAFoldNA. There are also job files for the AlphaFold 3 web server used to obtain these predictions. Same as for previous datasets, this folder also includes a CSV file with all metrics for these RNA chains.</li> </ul> <p>The structure of the dataset and details of each folder are explained in the included README file.</p> <p> </p>
Molecular dynamics simulations with grand-canonical reweighting suggest cooperativity effects in RNA structure probing experiments
<p>Molecular dynamics simulations of an RNA GAAA tetraloop interacting with SHAPE reagent 1-Methyl-7-nitroisatoic anhydride (1m7) in different numer of copies (1 to 19). See also https://arxiv.org/abs/2209.12640 and https://github.com/bussilab/paper-shapemd.</p>
FURNA: a database of functional annotations of RNA structures (part 2)
<p>A copy of the FURNA database curated on June 9, 2024 (part 2). Download both part 1 (10.5281/zenodo.11664059) and part 2 (10.5281/zenodo.11672037) to combine them by:</p> <p>$ cat xaa xab > furna.tar.bz2</p> <p>$ rm xaa xab</p> <p>$ tar -xvf furna.tar.bz2</p>
FURNA: a database of functional annotations of RNA structures (part 1)
<p>A copy of the FURNA database curated on June 9, 2024 (part 1). Download both part 1 (10.5281/zenodo.11664059) and part 2 (10.5281/zenodo.11672037) to combine them by:</p> <p>$ cat xaa xab > furna.tar.bz2</p> <p>$ rm xaa xab</p> <p>$ tar -xvf furna.tar.bz2</p>
Automated recognition of RNA structure motifs by their SHAPE data signatures
<p>Datasets, code and results supporting the manuscript:</p> <p>Radecki P., Ledda M. & Aviran S., Automated recognition of RNA structure motifs by their SHAPE data signatures</p>
Data set for "Structural transitions in the RNA 7SK 5' hairpin and their effect on HEXIM binding"
<p>Raw data set for "Structural transitions in the RNA 7SK 5' hairpin and their effect on HEXIM binding"</p> <p> </p> <p>Version 1.0: Energy landscape data and MD trajectories for RNA+ARM peptide</p>
Reducing the structure bias of RNA-Seq reveals a large number of non-annotated non-coding RNA Data Archive
<p>[This repository contains the source data for the workflow presented in the manuscript "<strong>Reducing the structure bias of RNA-Seq reveals a large number of non-annotated non-coding RNA</strong>". The workflow can be found here: http://gitlabscottgroup.med.usherbrooke.ca/gaspard/snakemake_blockbuster ]</p> <p>The study of RNA expression is the fastest growing area of genomic research. However, despite the dramatic increase in the number of sequenced transcriptomes, we still do not have accurate estimates of the number and expression levels of non-coding RNA genes. Non-coding transcripts are often overlooked due to incomplete genome annotation. In this study, we use annotation-independent detection of RNA reads generated using a reverse transcriptase with low structure bias to identify non-coding RNA. Transcripts between 20 and 500 nucleotides were filtered and crosschecked with non-coding RNA annotations revealing 115 non-annotated non-coding RNAs expressed in different cell lines and tissues. Inspecting the sequence and structural features of these transcripts indicated that 60% of these transcripts correspond to new tRNA and snoRNA genes. The identified genes exhibited features of their respective families in terms of structure, expression, conservation and response to depletion of interacting proteins. Together, our data reveal a new group of RNA that are difficult to detect using standard gene prediction and RNA sequencing techniques, suggesting that reliance on actual gene annotation and sequencing techniques distort the perceived architecture of the human transcriptome.</p>
Research data supporting "Rolling Circle Transcription-Amplified Hierarchically Structured Organic-Inorganic Hybrid RNA Flowers for Enzyme Immobilization""
<p>Raw research data supporting the publication:</p> <p>Wang Y. et al., 2019, ACS Applied Materials and Interfaces, DOI: 10.1021/acsami.9b04663</p>
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Allen Brain Atlas
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The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
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