Project files provided as supporting information to the manuscript "A multi-scale analysis of the CzrA zinc-binding transcription repressor highlights the allosteric changes induced by metal ion binding"
Creators
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1.
University of Trento
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2.
Istituto Nazionale di Fisica Nucleare, Trento Institute for Fundamental Physics And Applications
Description
Project files provided as supporting information to the manuscript “A multi-scale analysis of the CzrA zinc-binding transcription repressor highlights the allosteric changes induced by metal ion binding”
February 24, 2024
Marta Rigoli, Roberto Menichetti, Raffaello Potestio
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The dataset contains the following file and compressed folders:
- a README file with the list of the repository content
- the folder 0_PDB_FILES containing the PDB files of the initial structures employed in the simulations
- the folder 1_GROMACS_INPUT_FILES containing the input files for the GROMACS simulation software
- the folder 2_PISQRD_OUTPUT_FILES containing the output of the quasi-rigid domain decomposition of the app and holo conformations of CzrA
- the folder 3_EXCOGITO_OUTPUT_FILES containing the PDB structures of the app and holo conformations of CzrA, annotated with the probability of retaining a given atom in an optimal mapping, according to the MEOW protocol
Files
0_PDB_FILES.zip
Files
(1.4 MB)
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md5:a657649235e5d28a7a2e8f1ab8071327
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md5:d8f789733516b6c965a72feab8615852
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md5:73913f7871c7275c7e93265c8f99751e
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md5:60a2fec3c1afb757d7e0a707e47cb001
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