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Experimental and theoretical structural/spectroscopical correlation of enterobactin and catecholamide.

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.

SUBMITTER: Moreno M 

PROVIDER: S-EPMC6178210 | biostudies-other | 2018 Oct

REPOSITORIES: biostudies-other

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Experimental and theoretical structural/spectroscopical correlation of enterobactin and catecholamide.

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

Data in brief 20180829

Here we report the IR spectra of FeEnterobactin in catecholate conformations ([CatFeEB]<sup>3-</sup>) obtained by DFT calculations using PBE/QZVP and their correlation it with its experimental counterpart [SalH<sub>3</sub>FeEB]<sup>0</sup>. Fragments of FeEnterobactin and Enterobactin (H<sub>6</sub>EB) are elucidated from their MALDI-TOF mass spectrometry, and the dependence of the frontier orbitals (HOMO and LUMO) with the catecholamide dihedral angles of H<sub>6</sub>EB is reported. The freque  ...[more]