Gas Sensing by Bacterial H-NOX Proteins: An MD Study.

ABSTRACT: Gas sensing is crucial for both prokaryotes and eukaryotes and is primarily performed by heme-based sensors, including H-NOX domains. These systems may provide a new, alternative mode for transporting gaseous molecules in higher organisms, but for the development of such systems, a detailed understanding of the ligand-binding properties is required. Here, we focused on ligand migration within the protein matrix: we performed molecular dynamics simulations on three bacterial (Ka, Ns and Cs) H-NOX proteins and studied the kinetics of CO, NO and O₂ diffusion. We compared the response of the protein structure to the presence of ligands, diffusion rate constants, tunnel systems and storage pockets. We found that the rate constant for diffusion decreases in the O₂ > NO > CO

SUBMITTER: Rozza AM 

PROVIDER: S-EPMC7356049 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature