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Molecular Modelling of the Ni(II)-Responsive Synechocystis PCC 6803 Transcriptional Regulator InrS in the Metal Bound Form

Laboratory of Bioinorganic Chemistry, Department of Pharmacy and Biotechnology, University of Bologna, Viale G. Fanin 40, I-40127 Bologna, Italy
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Inorganics 2019, 7(6), 76; https://doi.org/10.3390/inorganics7060076
Received: 24 May 2019 / Revised: 19 June 2019 / Accepted: 20 June 2019 / Published: 21 June 2019
(This article belongs to the Special Issue Bioinorganic Chemistry of Nickel)
InrS (internal nickel-responsive sensor) is a transcriptional regulator found in cyanobacteria that represses the transcription of the nickel exporter NrsD in the apo form and de-represses expression of the exporter upon Ni(II) binding. Although a crystal structure of apo-InrS from Synechocystis PCC 6803 has been reported, no structure of the protein with metal ions bound is available. Here we report the results of a computational study aimed to reconstruct the metal binding site by taking advantage of recent X-ray absorption spectroscopy (XAS) data and to envisage the structural rearrangements occurring upon Ni(II) binding. The modelled Ni(II) binding site shows a square planar geometry consistent with experimental data. The structural details of the conformational changes occurring upon metal binding are also discussed in the framework of trying to rationalize the different affinity of the apo- and holo-forms of the protein for DNA. View Full-Text
Keywords: InrS; nickel-dependent transcriptional regulators; molecular modelling InrS; nickel-dependent transcriptional regulators; molecular modelling
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MDPI and ACS Style

Barchi, E.; Musiani, F. Molecular Modelling of the Ni(II)-Responsive Synechocystis PCC 6803 Transcriptional Regulator InrS in the Metal Bound Form. Inorganics 2019, 7, 76.

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