Experimental and theoretical structural/spectroscopical correlation of enterobactin and catecholamide
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2018-10
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en
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Elsevier
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Licencia CC
Resumen
Here we report the IR spectra of FeEnterobactin in catecholate conformations ([CatFeEB]3−) obtained by DFT calculations using PBE/QZVP and their correlation it with its experimental counterpart [SalH3FeEB]0. Fragments of FeEnterobactin and Enterobactin (H6EB) are elucidated from their MALDI-TOF mass spectrometry, and the dependence of the frontier orbitals (HOMO and LUMO) with the catecholamide dihedral angles of H6EB is reported. The frequency distribution of catecholamide dihedral angle of H6EB was carried-out using molecular dynamics (MD). The data presented enriches the understanding of [CatFeEB]3 − and H6EB frequency distribution and reactivity. © 2018
Notas
Indexación: Scopus.
We thank next funding sources; Lamellar Nanostructure and Bio Nanomedicine groups of the Center for the Development of Nanoscience and Nanotechnology (CEDENNA) Chile, and the Experimental II Department of the Max Planck Institute for Microstructure Physics in 2011. ACT-1107 Project titled “Integration of Structural Biology to the development of Bionanotechnology” funded by CONICYT , Chile. FGN acknowledge the support of FONDECYT Grant 1170733 and MAA is funded by CONICYT PCHA/Doctorado Nacional 2017-21172039 fellowship. The Centro Interdisciplinario de Neurociencia de Valparaíso (CINV) is a Millennium Institute supported by the Millennium Scientific Initiative of the Ministerio de Economía, Fomento y Turismo. We also thank the Computer facilities of the MPI Halle and the CBIB of Universidad Andres Bello, and Dr. Andrea Porzel from Leibniz Institute of Plant Biochemistry for help with MALDI-TOF MS interpretation. Transparency document
We thank next funding sources; Lamellar Nanostructure and Bio Nanomedicine groups of the Center for the Development of Nanoscience and Nanotechnology (CEDENNA) Chile, and the Experimental II Department of the Max Planck Institute for Microstructure Physics in 2011. ACT-1107 Project titled “Integration of Structural Biology to the development of Bionanotechnology” funded by CONICYT , Chile. FGN acknowledge the support of FONDECYT Grant 1170733 and MAA is funded by CONICYT PCHA/Doctorado Nacional 2017-21172039 fellowship. The Centro Interdisciplinario de Neurociencia de Valparaíso (CINV) is a Millennium Institute supported by the Millennium Scientific Initiative of the Ministerio de Economía, Fomento y Turismo. We also thank the Computer facilities of the MPI Halle and the CBIB of Universidad Andres Bello, and Dr. Andrea Porzel from Leibniz Institute of Plant Biochemistry for help with MALDI-TOF MS interpretation. Transparency document
Palabras clave
Catecholate FeEnterobactin, DFT, FTIR, MD
Citación
Data in Brief, 20, pp. 2054-2064.