A researcher from the Chemistry Department Branimir Bertoša, a recent student Ana Marija Knez, and a recent researcher from the Chemistry Department Zoe Jelić Matošević, in collaboration with Martina Manenica, a project collaborator, have published the scientific publication: Allosteric mechanism of MntR transcription factor from alkalophilic bacterium Halalkalibacterium halodurans. The paper was published in the prestigious journal Journal of Biomolecular Structure and Dynamics (IF = 5.2).
The published results were achieved through research within the HRZZ project "Manganese MetalloSensors" (IP-2020-02-3446). The allosteric mechanism of one of the manganese metallosensors was investigated, specifically the transcription factor MntR that regulates manganese homeostasis in the bacterium Halalkalibacterium halodurans, also known as Bacillus halodurans. Computational methods, primarily molecular dynamics simulations, were used to explore the differences in structural and dynamic properties of the H. halodurans MntR protein depending on the presence or absence of manganese ions in the binding site. It was found that the presence of manganese ions leads to pronounced conformational change, primarily manifested in the position of DNA binding domains. The proposed allosteric mechanism is based on a network of non-covalent interactions, and the role of key amino acids in this network was investigated through molecular dynamics simulations of in silico prepared mutants. The published results contribute to understanding the molecular mechanisms by which manganese metallosensors perform their role in the cell and provide a foundation for further research regarding their interactions with DNA.
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