Researchers from the Chemistry Department, Katarina Radman, Nikola Bregović and Branimir Bertoša, and a recent researcher from the Chemistry Department, Zoe Jelić Matošević, in collaboration with researchers from the Ruđer Bošković Institute (Ivo Crnolatac, Ivo Piantanida, Marina Kveder, Dijana Žilić, Ivana Leščić Ašler) and researcher from University of Porto (Pedro A. Fernandes) have published the scientific publication: Structural and dynamical changes of the Streptococcus gordonii metalloregulatory ScaR protein induced by Mn2+ ion binding. The paper was published in the prestigious journal International Journal of Biological Macromolecules (IF = 8.025).
The published results were obtained as part of the research conducted within the Croatian Science Foundation project "Manganese Metallosensors" (IP-2020-02-3446) and focus is on the allosteric mechanism of the transcription factor ScaR, which regulates manganese homeostasis in the bacterium Streptococcus gordonii. Using computational methods, such as molecular dynamics simulations and quantum-mechanical calculations, changes in the structural and dynamic properties of the ScaR protein due to the binding of manganese ions were investigated. Computational results were validated by experimental methods such as circular dichroism spectroscopy (CD), microcalorimetry (DSC, ITC), electron paramagnetic resonance spectroscopy (EPR), and biochemical DNA-protein binding experiments (EMSA). The synergy between computational and experimental results has enabled a comprehensive understanding of the molecular mechanism through which the binding of manganese ions enhances the affinity of the ScaR protein for DNA binding.
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