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

doi:10.1016/j.dib.2018.08.114

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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	2054-2064
Number of pages	11
Journal	Data in Brief
Volume	20
DOIs	https://doi.org/10.1016/j.dib.2018.08.114
State	Published - Oct 2018
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2018

Keywords

Catecholate FeEnterobactin
DFT
FTIR
MD

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10.1016/j.dib.2018.08.114

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title = "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.",

keywords = "Catecholate FeEnterobactin, DFT, FTIR, MD",

author = "M. Moreno and A. Zacarias and L. Velasquez and G. Gonzalez and M. Alegr{\'i}a-Arcos and F. Gonzalez-Nilo and Gross, {E. K.U.}",

note = "Publisher Copyright: {\textcopyright} 2018",

year = "2018",

month = oct,

doi = "10.1016/j.dib.2018.08.114",

language = "אנגלית",

volume = "20",

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TY - JOUR

T1 - Experimental and theoretical structural/spectroscopical correlation of enterobactin and catecholamide

AU - Moreno, M.

AU - Zacarias, A.

AU - Velasquez, L.

AU - Gonzalez, G.

AU - Alegría-Arcos, M.

AU - Gonzalez-Nilo, F.

AU - Gross, E. K.U.

PY - 2018/10

Y1 - 2018/10

N2 - 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.

AB - 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.

KW - Catecholate FeEnterobactin

KW - DFT

KW - FTIR

KW - MD

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DO - 10.1016/j.dib.2018.08.114

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AN - SCOPUS:85054434429

SN - 2352-3409

VL - 20

SP - 2054

EP - 2064

JO - Data in Brief

JF - Data in Brief

ER -

Experimental and theoretical structural/spectroscopical correlation of enterobactin and catecholamide

Abstract

Bibliographical note

Keywords

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