Heme regulation in bacterial species is known to be controlled by a two-component system, but the binding of heme to the sensing region of the protein is poorly understood. This study focuses on computational modeling of heme binding in <i>Bacillus anthracis</i>. Because the membrane-bound, heme-sensing protein has not been characterized by X-ray crystallography, we refined a model of the heme-sensing region of the protein using the MOE suite of programs. Using MOE, we identified likely binding sites for heme. Using NAMD, we minimized and equilibrated a model containing the heme-sensing unit, heme, membrane, and water as an explicit solvent. The resulting structure of the heme-protein complex exhibited favorable docking scores in MOE. Further studies will use NAMD to calculate the free energy of binding of heme at the various identified binding sites.

Modeling the heme-sensing region of <i>Bacillus anthracis </i>HssS: Docking studies in biological systems

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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Modeling the heme-sensing region of Bacillus anthracis HssS: Docking studies in biological systems