Extreme dynamics of a small molecule in its bound state with an intrinsically disordered protein
DOI10.5281/zenodo.7892349Zenodo7892349MaRDI QIDQ6697244FDOQ6697244
Dataset published at Zenodo repository.
Angelo M. Figueiredo, D. Flemming Hansen, Gabriella Heller, Vaibhav Kumar Shukla
Publication date: 3 May 2023
Copyright license: Creative Commons Attribution 4.0 International
These data support the manuscript entitled "Extreme dynamics of a small molecule in its bound state with an intrinsically disordered protein" by Heller, Shukla, Figueiredo, and Hansen.This data should be used with the code provided on GitHub at https://github.com/hansenlab-ucl/R2_IDP_small_mol. Once downloaded, this directory should be extracted using the following command: tar -xzvf Data.tar.gzThe directory should be saved with the name 'Data' placed in the same directory as the GitHub README.md file.This dataset contains:Nuclear Magnetic Resonance (NMR) spectroscopy data files (.ft2 format) including:* 1H 1D ligand-detected chemical shift titration of 5-fluoroindole (50 uM) with increasing concentrations of the protein, non-structural protein 5A, domains 2 and 3 (NS5A-D2D3), in 1H_1D_ft2_data/* 1H pseudo-2D Diffusion Ordered SpectroscopY (DOSY) data of 5-fluoroindole (50 uM) with and without NS5A-D2D3 (75 uM) in 1H_DOSY_data/* 1H-15N Heteronuclear Single Quantum Coherence (HSQC) measurements of NS5A-D2D3 (40 uM) in the absence and presence of 5-fluoroindole (160 and 320 uM) in 1H_15N_HSQC_ft2_and_metadata/* 19F 1D ligand-detected chemical shift titration of 5-fluoroindole (50 uM) with increasing concentrations of NS5A-D2D3 in 19F_1D_ft2_data/* 19F pseudo-2D ligand-detected longitudinal (spin-lattice, R1,eff) relaxation titration data of 5-fluoroindole (50 uM) with increasing concentrations of NS5A-D2D3 in 19F_R1eff_ft2_data/* 19F pseudo-2D ligand-detected longitudinal (spin-spin, R2,eff) relaxation titration data of 5-fluoroindole (50 uM) with increasing concentrations of NS5A-D2D3 in 19F_R2eff_ft2_data/Circular Dichroism (CD) data files (.txt format) including:* CD measurements of NS5A-D2D3 at increasing concentrations in CD_data/no_molecule/* CD measurements of NS5A-D2D3 with and without the small molecule, 5-fluoroindole CD_data/with_molecule/Metadata* Metadata from the Biological Magnetic Resonance Data Bank (https://bmrb.io/) used to determine scaling factors for the calculation of chemical shift perturbations in 1H_15N_HSQC_ft2_and_metadata/
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