Abstract 2231 Permeability Prediction of Metabolites Crossing across the Bacterial Microcompartment Shell Based on Enhanced Sampling Molecular Dynamics Simulations

Bacterial microcompartments (BMCs) are large protein-based organelles encapsulating enzymes that carry out specific metabolic pathways and act as nanofactories. Several bacterial species possess BMCs, which confine sequential enzymatic reactions thereby increasing catalytic efficiency and preventing toxic/volatile intermediates from diffusing into the cytosol. The hallmark feature of all BMCs is a selectively permeable shell formed by multiple proteins, each with specific flux characteristics. Molecular and genetic studies indicate that reactants, products, and cofactors for the reaction enter BMCs through hexameric and trimeic shell proteins that separate the BMC interior from the rest of the cell.