DFT study on the his-tag binding affinity of metal Ions in modeled hexacationic metal complexes

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dc.contributor.authorYıldız, Alparslan Numan
dc.contributor.authorKasapbaşı, E. Esra
dc.contributor.authorYurtsever, Zeynep
dc.contributor.authorYurtsever, Mine
dc.date.accessioned2024-11-25T11:23:42Z
dc.date.available2024-11-25T11:23:42Z
dc.date.issued2024en_US
dc.departmentFakülteler, Mühendislik ve Doğa Bilimleri Fakültesi, Yazılım Mühendisliği Bölümüen_US
dc.description.abstractHistidine oligomers (His-tags) are commonly used as affinity tags in recombinant protein purification to enable in vitro experimental studies, including biochemical and biophysical assays and structure determination. His-tags enable protein purification by specifically and efficiently coordinating bivalent metal ions present in the purification resins, such as Cu2+, Zn2+, and Ni2+. Although His-tags, combined with Ni2+-based resins, are widely used due to their biophysical properties and commercial availability, the structure and nature of the metal cation coordination have remained unclear. In this study, the chemical structure of metal-coordinating His-tags was modeled to elucidate the metal preferences for better binding and to determine the structural changes that occur upon metal coordination. 6His-tag is a string of 6 histidine residues usually coordinated to bivalent metal ions (M2+), such as Ni2+, Zn2+, and Cu2+, through the nitrogen atoms of the imidazole rings. The metals complete their octahedral coordination shell with the lone pair of electrons of the oxygen atoms of the resin to which they are attached to. The resin was modeled as an oxalaldehyde group with the closed formula of (OCH)4. The geometry optimizations were carried out using the DFT method at the B3LYP/6-31g (d, p) level and in implicit water using the IEFPCM solvent model. The impact of Ni2+, Zn2+, and Cu2+ metals on the resin binding ability of 6His-tags was tested by adding amino acids to the N-terminus of metal-coordinated hexahistidine chains. The activity of the metals as electron donors or acceptors to the coordination bonds that they form was estimated by calculating the NBO energies. The complexation enthalpies of metal-bearing resin with hexahistidine, naked or having an amino acid tail, were calculated. Our results showed that Ni2+ has the highest affinity for the recombinant 6His-tag.en_US
dc.identifier.citationYıldız, A. N., Kasapbaşı, E. E., Yurtsever, Z., Yurtsever, M. (2024). DFT study on the his-tag binding affinity of metal Ions in modeled hexacationic metal complexes. ACS Omega, 9(46), 45920-45925. 10.1021/acsomega.4c05422en_US
dc.identifier.endpage45925en_US
dc.identifier.issn2470-1343
dc.identifier.issue46en_US
dc.identifier.scopus2-s2.0-85209360041
dc.identifier.scopusqualityQ1
dc.identifier.startpage45920en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12939/5063
dc.identifier.volume9en_US
dc.identifier.wosWOS:001351697200001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthorYıldız, Alparslan Numan
dc.language.isoen
dc.relation.ispartofACS Omega
dc.relation.isversionof10.1021/acsomega.4c05422en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectChromatographyen_US
dc.subjectCoordinationen_US
dc.subjectCU2+en_US
dc.titleDFT study on the his-tag binding affinity of metal Ions in modeled hexacationic metal complexes
dc.typeArticle

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