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Dataset results
11 results for “Metalloenzyme”
Enhanced Sequence-Activity Mapping and Evolution of Artificial Metalloenzymes by Active Learning
<p>This entry contains data, pretrained models and supplementary files for our enzyme engineering study:</p> <p><strong>Title:</strong> Enhanced Sequence-Activity Mapping and Evolution of Artificial Metalloenzymes by Active Learning<br><strong>Journal:</strong> ACS Central Science</p> <p>If you use any of the data or code in the <a href="https://github.com/lasgroup/ml-protein-design-sav-gold">repository</a>, please cite the paper.</p> <p>The contents of this entry are:</p> <ol> <li>Sequence embeddings needed for reproducing the code are found in data.zip. Unzip the contents of the folder to <code>/data</code> in the code structure. </li> <li>NGS sequencing analysis and raw data in <code>NGS analysis.zip</code></li> <li>10% subset of structures generated with the Rosetta software in <code>structures.zip</code></li> <li>Pretrained and saved models for plotting, clustering and further prediction are saved in <code>models.zip</code></li> <li>Raw assay data including our designed libraries by active learning are found in <code>assay_and_ML_data.zip</code></li> </ol>
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) </p>
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) </p>
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) </p>
An Artificial Metalloenzyme Based on a Copper Heteroscorpionate Enables sp3 C–H Functionalization via Intramolecular Carbene Insertion
<p>Data underlying the figures in the publication: Rumo, C. <em>et al.</em> “An Artificial Metalloenzyme Based on a Copper Heteroscorpionate Enables Sp3 C–H Functionalization Via Intramolecular Carbene Insertion” <em>J. Am. Chem. Soc.</em> <strong>2022</strong>, <a href="https://doi.org/10.1021/jacs.2c03311">https://doi.org/10.1021/jacs.2c03311</a></p> <p>TOC</p> <ol> <li><strong>Table_1.xlsx</strong> Source data for <em>Table 1</em></li> <li><strong>Figure_2_Relative_contribution.xlsx</strong> Source data for <em>Figure 2</em></li> <li><strong>Figure_S6_CD_titration.xlsx</strong> Source data for <em>Figure S6</em></li> <li><strong>Table_S2_Double_saturation.xlsx</strong> Source data for <em>Table S2</em></li> <li><strong>Table_S3_Complementary_data_of_selected_Sav_mutants.xlsx</strong> Source data for <em>Table S3</em></li> <li><strong>Table_S4_Substrate_scope.xlsx</strong> Source data for <em>Table S4</em></li> </ol>
Artificial Metalloenzyme-Catalyzed Enantioselective Carboamination of Alkenes
<p>Data underlying the figures/tables in the publication "Artificial Metalloenzyme-Catalyzed Enantioselective Carboamination of Alkenes" published in ChemCatChem doi.org/10.1002/cctc.202400365</p> <div>The files correspond to the figures in the publication as follows:</div> <div>Fig 1a, Table S2 -> MODDE_test/DoE_Rh.*</div> <div>Fig 1b, Table S3 -> Measurement_1st_neutral.xlsx</div> <div>Fig 3, Table S4 -> Measurement_2nd_AcOH.xlsx</div> <div>DoE program and results -> DoE_program/DoE_byGaussianOptimization.ipynb, DoE_Exp_Table_1st_neutral.csv, DoE_Exp_Table_2nd_AcOH.csv</div>
Artificial Metalloenzyme-Catalyzed Enantioselective Amidation via Nitrene Insertion in Unactivated C(sp3)–H Bonds
<p>Data underlying the figures in the publication "Artificial Metalloenzyme-Catalyzed Enantioselective Amidation via Nitrene Insertion in Unactivated C(<em>sp</em><sup>3</sup>)–H Bonds" published in <em>J. Am. Chem. Soc.</em>, <strong>2023</strong>, <a href="https://doi.org/10.1021/jacs.3c03969">https://doi.org/10.1021/jacs.3c03969</a>.</p> <p>Table of contents:</p> <ol> <li><strong>ja3c03969_si_001.pdf</strong>: General information, experimental section, figures, schemes, tables, and X-ray reports.</li> <li><strong>ja3c03969_raw_data.zip</strong>: Raw data</li> </ol>
Functional and morphological adaptation in DNA protocells via signal processing prompted by artificial metalloenzymes
<p>Data underlying the figures in the publication “Functional and morphological adaptation in DNA protocells via signal processing prompted by artificial metalloenzymes”, published in<em> Nat. Nanotechnol., </em><strong>2020</strong>, 15, 914–921. <a href="https://doi.org/10.1038/s41565-020-0761-y">https://doi.org/10.1038/s41565-020-0761-y</a></p> <p>Table of contents:</p> <p><strong>1. Dataset</strong>; Excel file containing the numerical data for <em>Figure 3</em>: Metathesis kinetics, mutant screenings and crowding.</p> <p><strong>2. Experimental Information</strong>; Word file containing the experimental protocols for synthesis and analysis.</p> <p> </p> <p> </p>
Dynamic Charge Distribution as a Key Driver of Catalytic Reactivity in an Artificial Metalloenzyme
Open the record for dataset details and reuse information.
Systematic Engineering of Artificial Metalloenzymes for New-to-Nature Reactions
<p>Data underlying the figures in the publication “Systematic Engineering of Artificial Metalloenzymes for New-to-Nature Reactions”, published in Sci. Adv., <strong>2021</strong>, 7, eabe420<em>RSC. </em></p> <p><em><a href="https://advances.sciencemag.org/content/7/4/eabe4208.abstract">https://advances.sciencemag.org/content/7/4/eabe4208.abstract</a></em></p> <p>Table of contents:</p> <p><strong>1. Dataset 1</strong>; Excel file containing the dataset for the Figures in the publication. It contains the activity of 400 artificial metalloenzymes measured for five reactions. In addition, the expression level of all mutants as well as validation experiments in vivo and in vitro are provided. As outlined in the file, some data were processed by subtracting a blank and normalizing to the optical density of the cultures as well as to a wild type control. Mutants are referred to by the amino acids at positions 112 and 121 of the protein.</p>
An Artificial [Fe4S4]-Containing Metalloenzyme for the Reduction of CO2 to Hydrocarbons
<p>Data underlying the figures in the publication “An Artificial [Fe<sub>4</sub>S<sub>4</sub>]-Containing Metalloenzyme for the Reduction of CO<sub>2</sub> to Hydrocarbons”, published in <em>J. Am. Chem. Soc.</em>, <strong>2023</strong>, <a href="https://doi.org/10.1021/jacs.3c03546">https://doi.org/10.1021/jacs.3c03546</a>.</p> <p>Table of contents:</p> <ol> <li> <strong>ja3c03546_si_001.pdf</strong>: Experimental procedures, GC traces and calibrations, computational details, and supplementary figures, cyclic voltammograms, and UV–vis, CD, and HRMS/NMR spectra.</li> <li><strong>ja3c03546_si_002.pdb</strong>: Calculated structure of [(Biot-gly)<sub>2</sub>Fe<sub>4</sub>S<sub>4</sub>]·Sav WT.</li> </ol>
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International Brain Laboratory public data
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OpenNeuro
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