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2,012 results for “kinase”

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zenodo36/100

Distribution of Polyphosphate Kinase 2 Genes in Bacteria Underscores a Dynamic Evolutionary History

<p>This repository contains the supplementary files associated with the study 'Distribution of Polyphosphate Kinase 2 Genes in Bacteria Underscores a Dynamic Evolutionary History'.</p>

opencc-by-4.0Nov 2024View details →
zenodo36/100

Dataset supporting the manuscript "Comprehensive evaluation of phosphoproteomic-based kinase activity inference"

<p>Datasets involved in the benchmarking of kinase activity inference as presented in the manuscript "Comprehensive evaluation of phosphoproteomic-based kinase activity inference".</p>

opencc-by-4.0Jun 2024View details →
zenodo36/100

Developmental pyrethroid exposure disrupts molecular pathways for MAP kinase and circadian rhythms in mouse brain

<p><span>Neurodevelopmental disorders (NDDs) are a category of pervasive disorders of the developing nervous system with few or no recognized biomarkers. A significant portion of the risk for NDDs, including attention deficit hyperactivity disorder (ADHD), is contributed by the environment, and exposure to pyrethroid pesticides during pregnancy has been identified as a potential risk factor for NDD in the unborn child. We recently showed that low-dose developmental exposure to the pyrethroid pesticide deltamethrin in mice causes male-biased changes to ADHD- and NDD-relevant behaviors as well as the striatal dopamine system. Here, we used an integrated multiomics approach to determine the broadest possible set of biological changes in the mouse brain caused by developmental pyrethroid exposure (DPE). Using a litter-based, split-sample design, we exposed mouse dams during pregnancy and lactation to deltamethrin (3 mg/kg or vehicle every 3 days) at a concentration well below the EPA-determined benchmark dose used for regulatory guidance. We raised male offspring to adulthood, euthanized them, and pulverized and divided whole brain samples for split-sample transcriptomics, kinomics and multiomics integration. Transcriptome analysis revealed alterations to multiple canonical clock genes, and kinome analysis revealed changes in the activity of multiple kinases involved in synaptic plasticity, including the mitogen-activated protein (MAP) kinase ERK. Multiomics integration revealed a dysregulated protein-protein interaction network containing primary clusters for MAP kinase cascades, regulation of apoptosis, and synaptic function. These results demonstrate that DPE causes a multi-modal biophenotype in the brain relevant to ADHD and identifies new potential mechanisms of action.</span></p>

opencc-by-4.0Aug 2023View details →
zenodo36/100

Code and data for 'Bacillus subtilis histidine kinase KinC activates biofilm formation by controlling heterogeneity of single-cell responses'

<p>Code and data used in the paper &#39;Bacillus subtilis histidine &nbsp;kinase KinC activates biofilm formation by controlling heterogeneity of single-cell responses&#39; &nbsp;https://doi.org/10.1128/mBio.01694-21</p>

opencc-by-4.0Nov 2021View details →
zenodo36/100

Crystal structure of the tandem kinase & triphosphate tunnel metalloenzyme domain module of the TTM1 protein from Arabidoposis thaliana in complex with inorganic phosphate and citric acid - 3lambda SeMAD dataset

<p>bzip2ed tar archive containing the diffraction images (Pilatus 2M-F detector, SLS beamline PXIII, collected on 19.12.2016) for 3 wavelength Se MAD experiment (infl, inflection point, peak, peak, rem, high energy remote) and the associated data processing files (xds_inf, xds_peak, xds_rem)&nbsp;</p>

opencc-by-4.0Mar 2022View details →
zenodo36/100

Crystal structure of the tandem kinase & triphosphate tunnel metalloenzyme domain module of the TTM1 protein from Arabidoposis thaliana in complex with an adenosine nucleotide analog.

<p>bzip2ed tar archive containing the diffraction images (Pilatus 2M-F detector, SLS beamline PXIII, collected on 19.12.2016) and the associated data processing files (xds)&nbsp;</p>

opencc-by-4.0Mar 2022View details →
zenodo36/100

Crystal structure of the tandem kinase & triphosphate tunnel metalloenzyme domain module of the TTM1 protein from Arabidoposis thaliana in complex with inorganic phosphate and citric acid - native dataset

<p>bzip2ed tar archive containing the diffraction images (Pilatus 2M-F detector, SLS beamline PXIII, collected on 19.12.2016) and the associated data processing files (xds)&nbsp;</p>

opencc-by-4.0Mar 2022View details →
zenodo36/100

KUALA: A Machine Learning-driven framework for kinase inhibitors repositioning

<p>The complete list of all predicted compounds for each kinase accompanied by RT thresholds.</p>

opencc-by-4.0May 2022View details →
dryad36/100

A feed-forward pathway drives LRRK2 kinase membrane recruitment and apparent activation

<p>Activating mutations in the Leucine Rich Repeat Kinase 2 (LRRK2) cause Parkinson's disease and activated LRRK2 phosphorylates a subset of Rab GTPases. Moreover, Golgi-associated Rab29 can recruit LRRK2 to the surface of the Golgi and activate it there for both auto- and Rab substrate phosphorylation. Here we define the precise Rab29 binding region of the LRRK2 Armadillo domain between residues 360-450 and show that this site, termed "Site #1", can also bind additional LRRK2 substrates, Rab8A and Rab10. Moreover, we identify a distinct, N-terminal, higher affinity interaction interface between LRRK2 phosphorylated Rab8 and Rab10 termed "Site #2", that can retain LRRK2 on membranes in cells to catalyze multiple, subsequent phosphorylation events. Kinase inhibitor washout experiments and mutation analysis demonstrate that rapid recovery of kinase activity in cells depends on the ability of LRRK2 to associate with phosphorylated Rab reaction products. Reconstitution of purified LRRK2 recruitment onto planar lipid bilayers decorated with Rab10 protein demonstrates cooperative association of only active LRRK2 with phospho-Rab10-containing membrane surfaces. These experiments reveal a feed-forward pathway that provides spatial control and apparent membrane activation of LRRK2 kinase activity.</p>

opencc-zeroJun 2022View details →
zenodo36/100

Figure 3–Figure Supplement 4 of the paper 'A Feed-forward Pathway Drives LRRK2 kinase Membrane Recruitment and Activation'

<p>Raw immunoblotting and quantitation data for Figure 3&ndash;Figure Supplement 4 of the paper &quot;A Feed-forward Pathway Drives LRRK2 kinase Membrane Recruitment and Activation&quot; (Edmundo G. Vides, Ayan Adhikar, Claire Y. Chiang, Pawel Lis, Elena Purlyte, Charles Limouse, Justin L. Shumate, Elena Sp&iacute;nola-Lasso, Herschel S. Dhekne,&nbsp; Dario R. Alessi, and Suzanne R. Pfeffer)</p> <p><strong>File descriptions:</strong></p> <p><strong>Figure 3&ndash;Figure Supplement 4A</strong><br> <strong>Fig.3.S4A_700(tRab10;tLRRK2)_High.tif </strong>- Licor scan (channel 700) showing total Rab10 and total LRRK2 blots; high contrast<br> Panel 1 - top left membrane<br> Panel 2 - top right membrane<br> Panel 3 - bottom left membrane<br> Panel 4 - bottom right membrane</p> <p><strong>Fig.3.S4A_700(tRab10;tLRRK2)_Low.tif</strong> - Licor scan (channel 700) showing total Rab10 and total LRRK2 blots; low contrast<br> Panel 1 - top left membrane<br> Panel 2 - top right membrane<br> Panel 3 - bottom left membrane<br> Panel 4 - bottom right membrane</p> <p><strong>Fig.3.S4A_800(pRab10;pLRRK2)_High.tif</strong> - Licor scan (channel 800) showing Rab10 pT73 and LRRK2 pS935 blots; high contrast<br> Panel 1 - top left membrane<br> Panel 2 - top right membrane<br> Panel 3 - bottom left membrane<br> Panel 4 - bottom right membrane</p> <p><strong>Fig.3.S4A_800(pRab10;pLRRK2)_Low.tif</strong> - Licor scan (channel 800) showing Rab10 pT73 and LRRK2 pS935 blots; high contrast<br> Panel 1 - top left membrane<br> Panel 2 - top right membrane<br> Panel 3 - bottom left membrane<br> Panel 4 - bottom right membrane</p> <p><strong>Fig.3.S4A_HA.tif </strong>- ChemiDoc Scan (ECL) showing HA blot</p> <p><strong>Figure 3&ndash;Figure Supplement 4B</strong></p> <p><strong>Fig.3.S4B_700(tRab10;tLRRK2)_High.tif </strong>- Licor scan (channel 700) showing total Rab10 and total LRRK2 blots; high contrast<br> Panel 1 - top left membrane<br> Panel 2 - top right membrane<br> Panel 3 - bottom left membrane<br> Panel 4 - bottom right membrane</p> <p><strong>Fig.3.S4B_700(tRab10;tLRRK2)_Low.tif</strong> - Licor scan (channel 700) showing total Rab10 and total LRRK2 blots; low contrast<br> Panel 1 - top left membrane<br> Panel 2 - top right membrane<br> Panel 3 - bottom left membrane<br> Panel 4 - bottom right membrane</p> <p><strong>Fig.3.S4B_800(pRab10;pLRRK2)_High.tif</strong> - Licor scan (channel 800) showing Rab10 pT73 and LRRK2 pS935 blots; high contrast<br> Panel 1 - top left membrane<br> Panel 2 - top right membrane<br> Panel 3 - bottom left membrane<br> Panel 4 - bottom right membrane</p> <p><strong>Fig.3.S4B_800(pRab10;pLRRK2)_Low.tif </strong>- Licor scan (channel 800) showing Rab10 pT73 and LRRK2 pS935 blots; high contrast<br> Panel 1 - top left membrane<br> Panel 2 - top right membrane<br> Panel 3 - bottom left membrane<br> Panel 4 - bottom right membrane</p> <p><strong>Fig.3.S4B_HA.tif </strong>- ChemiDoc Scan (ECL) showing HA blot</p> <p><strong>Fig.3.S4_immunoblotting_numerical_data.xlsx</strong> - Excel sheet containing raw quatitation values from Licor scans as well as calculated pRab10/Rab10 ratios (values used in Figure 3C and 3D)</p>

opencc-by-4.0Sep 2022View details →
zenodo36/100

Enhanced Kinase Dictionaries associated with KinDER: A Biocuration Tool for Extracting Kinase Knowledge from Biomedical Literature

<p>This zip file contains Kinase dictionaries used for annotating documents with KinDER described&nbsp;in the following paper:&nbsp;</p> <p>Dopp, Daniel, Adam Morrone, and Indika Kahanda. &quot;KinDER: A Biocuration Tool for Extracting Kinase Knowledge from Biomedical Literature.&quot;&nbsp;<em>Proceedings of the BioCreative VI Workshop</em>. 2017.</p>

opencc-by-4.0Dec 2017View details →
dryad36/100

Data for: Post-translational regulation of photosynthetic activity via the TOR kinase in plants

<p>Chloroplasts are the powerhouse of the plant cell, and their activity must be matched to plant growth to avoid photo-oxidative damage. We have identified a post-translational mechanism linking the eukaryotic Target of Rapamycin (TOR) kinase that promotes growth and the guanosine tetraphosphate (ppGpp) signaling pathway of prokaryotic origins that regulates chloroplast activity, and photosynthesis in particular. We find that RelA SpoT Homologue 3 (RSH3), a nuclear-encoded enzyme responsible for ppGpp biosynthesis, interacts directly with the TOR complex via a plant-specific N-terminal region which is phosphorylated in a TOR-dependent manner. Downregulating TOR activity causes a rapid increase in ppGpp synthesis in RSH3 overexpressors and reduces photosynthetic capacity in an RSH-dependent manner in wild-type plants. The TOR-RSH3 signaling axis therefore regulates the equilibrium between chloroplast activity and plant growth, setting a precedent for the regulation of organellar function by TOR.</p>

opencc-zeroMay 2024View details →
zenodo36/100

How can we biochemically validate protein function predictions with the deoxycytidine kinase family? - Associated data

<p>This is the data that accompanies the pub "<a href="https://doi.org/10.57844/arcadia-1e5d-e272">How can we biochemically validate ProteinCartography with the deoxycytydine kinase family?</a>" It's part of a group of pubs focused on validating ProtienCartography that begins with "<a href="https://doi.org/10.57844/arcadia-cae9-96c4">A strategy to validate protein functions&nbsp;<em>in vitro</em></a><a href="https://doi.org/10.57844/arcadia-cae9-96c4">."&nbsp;</a></p> <p>For this repository, we ran ProteinCartography <a href="https://github.com/Arcadia-Science/ProteinCartography/releases/tag/v0.5.0">v0.5.0</a> on the deoxycytidine kinase (dCK) using human dCK as our input (UniProt ID: <a href="https://www.uniprot.org/uniprotkb/P27707/entry">P27707</a>). We asked for 3,000 Foldseek hits and 7,000 BLAST hits for a total of 10,000 structures. The updated configuration file is in the zipped folder in this repository. Also included in the zipped folder are the inputs, structures of all hits, and all ProteinCartography results.&nbsp;</p> <p>Finally, we created a custom overlay for the protein map using this <a href="https://github.com/Arcadia-Science/2023-actin-embedding/blob/main/notebooks/3_plotting_overlays.ipynb">notebook</a> and the manually annotated TSV file in this repository, where we denoted which group of substrates a protein is predicted to act on based on its annotation from UniProt.</p>

opencc-by-4.0May 2024View details →
zenodo36/100

Single particle tracking data for "Histidine-rich domain of kinases induce phase separation to hyperphosphorylate Pol II CTD"

<p><strong>Experimental single-particle tracking (SPT) data supporting &quot;Histidine-rich domain of kinases induce phase separation to hyperphosphorylate Pol II CTD&quot;</strong></p> <p>This dataset contains all the raw SPT data reported in &quot;Histidine-rich domain of kinases induce phase separation to hyperphosphorylate Pol II CTD&quot; in the form of SPT trajectories. The SPT trajectories are provided in two different formats for convenience: a CSV format and a Matlab format. Both formats are readable by Spot-On: https://spoton.berkeley.edu/</p> <p>The SPT data contains &quot;fast tracking&quot; spaSPT data (Figure 2d) and this data was analyzed using the Matlab version of Spot-On which can be found and downloaded at: https://gitlab.com/tjian-darzacq-lab/spot-on-matlab</p> <p>The SPT data also contains &quot;slow tracking&quot; SPT data (Figure 2e).</p> <p>Full details about the Matlab and CSV formats are provided in the ReadMe files in the associated zip files.</p> <p>Please see the associated manuscript for a detailed description of how the data was acquired and analyzed. For questions about the data please contact Anders Sejr Hansen at anders.sejr.hansen {at} berkeley {dot} edu.</p>

opencc-by-4.0Apr 2018View details →
zenodo36/100

Conduction in the Right and Left Ventricle is Differentially Regulated by Protein Kinases and Phosphatases: Implications for Arrhythmogenesis

<p>Movies of paced activation and of arrhythmia acquired during perfusion of isolated rabbit hearts with CaMKII inhibitor KN93 or PKA inhibitor H89</p>

opencc-by-4.0Feb 2019View details →
zenodo36/100

Data file with manuscript titled 'A Structurally Validated Sequence Alignment of 497 Human Protein Kinase Domains'

<p>The files used in different analysis reported in the manuscript titled - &#39;A Structurally-Validated Multiple Sequence Alignment of 497 Human Protein Kinase Domains&#39; are shared at two locations. Following is a brief description of these files.</p> <p>Location -&nbsp; https://github.com/DunbrackLab/Kinases<br> 1. HMM profile files - HMM files for each of the nine groups computed separately labeled as Groupname.hmm, like AGC.hmm<br> 2. HMM profile file - HMM file computed from the full alignment including all the sequences - Human-PK.hmm<br> 3. Score files - HMM scores of each kinase sequence against all the groupwise HMMs both for iteration1 (HMM-iter1-scores-tables.txt) and iteration2 (HMM-iter1-scores-tables.txt)<br> 4. Jalview session file - Kinase alignment with sequences colored by secondary structure information from PDB file if the structure is known; or predicted secondary structure if the experimental structure is not known. The file could be opened in Jalview - kinases-PDB-SSPred.jvp</p> <p>Location - https://zenodo.org/record/3445533<br> 1. The file contains list of residue pairs aligned in pairwise structural alignments of 272 human protein kinases which were used as a benchmark in the study. The alignments were created by FATCAT and optimized by SE program.</p>

opencc-by-4.0Sep 2019View details →
zenodo36/100

Supplementary Information for "Semi-automated high-throughput substrate screening assay for nucleoside kinases

<p>This is the external Supplementary Information&nbsp;for our publication &quot;Semi-automated high-throughput substrate screening assay for nucleoside kinases&quot;.&nbsp;Files are to follow soon. We apologize for the delay. Thank you for your patience.</p> <p>&nbsp;</p> <p>The preprint and the Supporting Information are available at ChemRxiv&nbsp;(https://doi.org/10.33774/chemrxiv-2021-k0w7q).</p>

opencc-by-4.0Sep 2021View details →
zenodo36/100

Dataset (VII) related to publication: Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors

<p>MD simulation data of compound&nbsp;<strong>1</strong>&nbsp;in MSM&nbsp;<strong>2-<em>S</em><sub>3</sub></strong> conformations of the related to the publication Pantsar et al.:&nbsp;<em>Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors.</em></p> <p>Individual .zip files contain raw-desmond trajectories (-out.cms files and trj-files).</p> <p>All datasets related to this publication:</p> <p><a href="https://doi.org/10.5281/zenodo.4568113">https://doi.org/10.5281/zenodo.4568113</a>(compound&nbsp;<strong>1</strong>; dataset: I)</p> <p><a href="https://doi.org/10.5281/zenodo.4572444">https://doi.org/10.5281/zenodo.4572444</a>&nbsp;(compound&nbsp;&nbsp;<strong>1</strong>; dataset: II)</p> <p><a href="https://doi.org/10.5281/zenodo.4561797">https://doi.org/10.5281/zenodo.4561797</a>(compound&nbsp;&nbsp;<strong>2</strong>; dataset: III)</p> <p><a href="https://doi.org/10.5281/zenodo.4563896">https://doi.org/10.5281/zenodo.4563896</a>&nbsp;(compound&nbsp;&nbsp;<strong>2</strong>; dataset: IV)</p> <p><a href="https://doi.org/10.5281/zenodo.5563359">https://doi.org/10.5281/zenodo.5563359</a>&nbsp;(<strong>SB203580</strong>; dataset: V)</p> <p><a href="https://doi.org/10.5281/zenodo.5563655">https://doi.org/10.5281/zenodo.5563655</a>&nbsp;(<strong>SB203580</strong>; dataset: VI)</p> <p><a href="https://doi.org/10.5281/zenodo.5564118%20">https://doi.org/10.5281/zenodo.5564118&nbsp;</a>(compound&nbsp;<strong>1</strong>&nbsp;simulated in compound&nbsp;<strong>2</strong>&nbsp;metastable state&nbsp;<strong>2-<em>S</em><sub>3</sub></strong>; dataset: VII)</p> <p><a href="https://doi.org/10.5281/zenodo.5564208%20">https://doi.org/10.5281/zenodo.5564208&nbsp;</a>(compound&nbsp;<strong>1</strong>&nbsp;simulated in compound&nbsp;<strong>2</strong>&nbsp;metastable state&nbsp;<strong>2-<em>S</em><sub>3</sub></strong>; dataset: VIII)</p> <p><a href="https://doi.org/10.5281/zenodo.5564586">https://doi.org/10.5281/zenodo.5564586</a>&nbsp;(well-tempered metadynamics simulations of compounds&nbsp;<strong>1</strong>&nbsp;and&nbsp;<strong>2</strong>; dataset: IX)</p> <p><a href="https://doi.org/10.5281/zenodo.5570882">https://doi.org/10.5281/zenodo.5570882</a>&nbsp;(well-tempered metadynamics simulations of compounds&nbsp;<strong>1</strong>&nbsp;and&nbsp;<strong>2</strong>; dataset: X)</p> <p><a href="https://doi.org/10.5281/zenodo.5571352">https://doi.org/10.5281/zenodo.5571352</a>&nbsp;(well-tempered metadynamics simulations of compounds&nbsp;<strong>1</strong>&nbsp;and&nbsp;<strong>2</strong>; dataset: XI)</p> <p>The datasets include original Desmond raw-trajectories (datasets I&ndash;VIII), PDB-coordinates for the energy minimized metastable state derived structures (datasets II, IV and VI) and raw-trajectories of the well-tempered metadynamics simulations (dataset IX&ndash;XI).</p>

opencc-by-4.0Feb 2021View details →
zenodo36/100

Dataset (VIII) related to publication: Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors

<p>MD simulation data of compound&nbsp;<strong>1</strong>&nbsp;in MSM&nbsp;<strong>2-<em>S</em><sub>3</sub></strong> conformations of the related to the publication Pantsar et al.:&nbsp;<em>Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors.</em></p> <p>Individual .zip files contain raw-desmond trajectories (-out.cms files and trj-files).</p> <p>All datasets related to this publication:</p> <p><a href="https://doi.org/10.5281/zenodo.4568113">https://doi.org/10.5281/zenodo.4568113</a>(compound&nbsp;<strong>1</strong>; dataset: I)</p> <p><a href="https://doi.org/10.5281/zenodo.4572444">https://doi.org/10.5281/zenodo.4572444</a>&nbsp;(compound&nbsp;&nbsp;<strong>1</strong>; dataset: II)</p> <p><a href="https://doi.org/10.5281/zenodo.4561797">https://doi.org/10.5281/zenodo.4561797</a>(compound&nbsp;&nbsp;<strong>2</strong>; dataset: III)</p> <p><a href="https://doi.org/10.5281/zenodo.4563896">https://doi.org/10.5281/zenodo.4563896</a>&nbsp;(compound&nbsp;&nbsp;<strong>2</strong>; dataset: IV)</p> <p><a href="https://doi.org/10.5281/zenodo.5563359">https://doi.org/10.5281/zenodo.5563359</a>&nbsp;(<strong>SB203580</strong>; dataset: V)</p> <p><a href="https://doi.org/10.5281/zenodo.5563655">https://doi.org/10.5281/zenodo.5563655</a>&nbsp;(<strong>SB203580</strong>; dataset: VI)</p> <p><a href="https://doi.org/10.5281/zenodo.5564118%20">https://doi.org/10.5281/zenodo.5564118&nbsp;</a>(compound&nbsp;<strong>1</strong>&nbsp;simulated in compound&nbsp;<strong>2</strong>&nbsp;metastable state&nbsp;<strong>2-<em>S</em><sub>3</sub></strong>; dataset: VII)</p> <p><a href="https://doi.org/10.5281/zenodo.5564208%20">https://doi.org/10.5281/zenodo.5564208&nbsp;</a>(compound&nbsp;<strong>1</strong>&nbsp;simulated in compound&nbsp;<strong>2</strong>&nbsp;metastable state&nbsp;<strong>2-<em>S</em><sub>3</sub></strong>; dataset: VIII)</p> <p><a href="https://doi.org/10.5281/zenodo.5564586">https://doi.org/10.5281/zenodo.5564586</a>&nbsp;(well-tempered metadynamics simulations of compounds&nbsp;<strong>1</strong>&nbsp;and&nbsp;<strong>2</strong>; dataset: IX)</p> <p><a href="https://doi.org/10.5281/zenodo.5570882">https://doi.org/10.5281/zenodo.5570882</a>&nbsp;(well-tempered metadynamics simulations of compounds&nbsp;<strong>1</strong>&nbsp;and&nbsp;<strong>2</strong>; dataset: X)</p> <p><a href="https://doi.org/10.5281/zenodo.5571352">https://doi.org/10.5281/zenodo.5571352</a>&nbsp;(well-tempered metadynamics simulations of compounds&nbsp;<strong>1</strong>&nbsp;and&nbsp;<strong>2</strong>; dataset: XI)</p> <p>The datasets include original Desmond raw-trajectories (datasets I&ndash;VIII), PDB-coordinates for the energy minimized metastable state derived structures (datasets II, IV and VI) and raw-trajectories of the well-tempered metadynamics simulations (dataset IX&ndash;XI).</p>

opencc-by-4.0Oct 2021View details →
zenodo36/100

Dataset (V) related to publication: Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors

<p>MD simulation data of&nbsp;<strong>SB203580</strong> related to the publication Pantsar et al.:&nbsp;<em>Decisive Role of Water and Protein Dynamics in Residence Time of p38a MAP Kinase Inhibitors.</em></p> <p>Individual .zip files contain raw-desmond trajectories (-out.cms files and trj-files).</p> <p>All datasets related to this publication:</p> <p><a href="https://doi.org/10.5281/zenodo.4568113">https://doi.org/10.5281/zenodo.4568113</a>(compound&nbsp;<strong>1</strong>; dataset: I)</p> <p><a href="https://doi.org/10.5281/zenodo.4572444">https://doi.org/10.5281/zenodo.4572444</a>&nbsp;(compound&nbsp;&nbsp;<strong>1</strong>; dataset: II)</p> <p><a href="https://doi.org/10.5281/zenodo.4561797">https://doi.org/10.5281/zenodo.4561797</a>(compound&nbsp;&nbsp;<strong>2</strong>; dataset: III)</p> <p><a href="https://doi.org/10.5281/zenodo.4563896">https://doi.org/10.5281/zenodo.4563896</a>&nbsp;(compound&nbsp;&nbsp;<strong>2</strong>; dataset: IV)</p> <p><a href="https://doi.org/10.5281/zenodo.5563359">https://doi.org/10.5281/zenodo.5563359</a>&nbsp;(<strong>SB203580</strong>; dataset: V)</p> <p><a href="https://doi.org/10.5281/zenodo.5563655">https://doi.org/10.5281/zenodo.5563655</a>&nbsp;(<strong>SB203580</strong>; dataset: VI)</p> <p><a href="https://doi.org/10.5281/zenodo.5564118%20">https://doi.org/10.5281/zenodo.5564118&nbsp;</a>(compound&nbsp;<strong>1</strong>&nbsp;simulated in compound&nbsp;<strong>2</strong>&nbsp;metastable state&nbsp;<strong>2-<em>S</em><sub>3</sub></strong>; dataset: VII)</p> <p><a href="https://doi.org/10.5281/zenodo.5564208%20">https://doi.org/10.5281/zenodo.5564208&nbsp;</a>(compound&nbsp;<strong>1</strong>&nbsp;simulated in compound&nbsp;<strong>2</strong>&nbsp;metastable state&nbsp;<strong>2-<em>S</em><sub>3</sub></strong>; dataset: VIII)</p> <p><a href="https://doi.org/10.5281/zenodo.5564586">https://doi.org/10.5281/zenodo.5564586</a>&nbsp;(well-tempered metadynamics simulations of compounds&nbsp;<strong>1</strong>&nbsp;and&nbsp;<strong>2</strong>; dataset: IX)</p> <p><a href="https://doi.org/10.5281/zenodo.5570882">https://doi.org/10.5281/zenodo.5570882</a>&nbsp;(well-tempered metadynamics simulations of compounds&nbsp;<strong>1</strong>&nbsp;and&nbsp;<strong>2</strong>; dataset: X)</p> <p><a href="https://doi.org/10.5281/zenodo.5571352">https://doi.org/10.5281/zenodo.5571352</a>&nbsp;(well-tempered metadynamics simulations of compounds&nbsp;<strong>1</strong>&nbsp;and&nbsp;<strong>2</strong>; dataset: XI)</p> <p>The datasets include original Desmond raw-trajectories (datasets I&ndash;VIII), PDB-coordinates for the energy minimized metastable state derived structures (datasets II, IV and VI) and raw-trajectories of the well-tempered metadynamics simulations (dataset IX&ndash;XI).</p>

opencc-by-4.0Feb 2021View details →

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Allen Brain Atlas

Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.

allen-brain-atlas
neuroscienceopenDocumentation, web resources, and API references are available online.
Last verified 2026-04-30Open record

Annotated Behaviour and Observability Dataset (ABODe)

ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.

abode-home-cage
behavioral-neuroscienceopenThe DataShare record exposes download links for annotations, documentation, license text, and the zipped per-snippet data directory.
Last verified 2026-04-30Open record

DANDI Archive for NWB datasets

DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.

dandi-nwb
electrophysiologyopenPublished Dandiset metadata and archive endpoints are available through the production DANDI API.
Last verified 2026-04-30Open record

International Brain Laboratory public data

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.

ibl
behavioral-neuroscienceopenPublic sessions can be searched and loaded from the IBL public data server through ONE.
Last verified 2026-04-29Open record

OpenNeuro

OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.

openneuro
neuroscienceopenPublished datasets are available on demand over the internet.
Last verified 2026-04-29Open record