Experimental and theoretical structural/spectroscopical correlation of enterobactin and catecholamide

M. Moreno, A. Zacarias, L. Velasquez, G. Gonzalez, M. Alegría-Arcos, F. Gonzalez-Nilo, E. K.U. Gross

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)2054-2064
Number of pages11
JournalData in Brief
Volume20
DOIs
Publication statusPublished - 1 Oct 2018

Keywords

  • Catecholate FeEnterobactin
  • DFT
  • FTIR
  • MD

ASJC Scopus subject areas

  • General

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    Moreno, M., Zacarias, A., Velasquez, L., Gonzalez, G., Alegría-Arcos, M., Gonzalez-Nilo, F., & Gross, E. K. U. (2018). Experimental and theoretical structural/spectroscopical correlation of enterobactin and catecholamide. Data in Brief, 20, 2054-2064. https://doi.org/10.1016/j.dib.2018.08.114