Modulating backbone flexibility in hydroxamate siderophores for improved iron chelation and peptide nucleic acid (PNA) delivery into bacteria

Data:RP-HPLC spectra of pure siderophores and siderophore-PNA conjugates.CD spectra of siderophores.Spectrophotometric data for competition assay with EDTA. Data for calibration curve for each siderophore is included.Optical density at 600 nm (OD600) of E.coli mutants recorded in growth recovery assay in the presence of ferric-siderophores.Measurements of fluorescence of red fluorescent protein (RFP) expressed in the E.coli JW0669 Δfur culture with siderophores and siderophore-PNA conjugates.Top-scoring docking poses. Each file consists of a protein with docked ligand, and cofactors or other crystallographic ligands, when necessary.Input files for molecular dynamics simulations of siderophores in the "nonbonded" model. Input structures in the PDB format, topology files, and initial coordinate files are included.Data used to analyze the distances between the iron ion and oxygen atoms from the siderophore hydroxamate groups. Data was obtained in molecular dynamics simulations using the "nonbonded" model of iron(III)-siderophore interactions.