Computational and experimental mapping of the allosteric network of two manganese ABC transporters.

ABSTRACT: Transition metals (e.g., Fe^2/3+, Zn²⁺, Mn²⁺) are essential enzymatic cofactors in all organisms. Their environmental scarcity led to the evolution of high-affinity uptake systems. Our research focuses on two bacterial manganese ABC importers, Streptococcus pneumoniae PsaBC and Bacillus anthracis MntBC, both critical for virulence. Both importers share a similar homodimeric structure, where each protomer comprises a transmembrane domain (TMD) linked to a cytoplasmic nucleotide-binding domain (NBD). Due to their size and slow turnover rates, the utility of conventional molecular simulation approaches to reveal functional dynamics is limited. Thus, we employed a novel, computationally efficient method integrating Gaussian Network Models (GNM) with information

SUBMITTER: Duman O 

PROVIDER: S-EPMC11779740 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature