Fast Proton Transport in FeFe Hydrogenase via a Flexible Channel and a Proton Hole Mechanism.

ABSTRACT: Di-iron hydrogenases are a class of enzymes that are capable of reducing protons to form molecular hydrogen with high efficiency. In addition to the catalytic site, these enzymes have evolved dedicated pathways to transport protons and electrons to the reaction center. Here, we present a detailed study of the most likely proton transfer pathway in such an enzyme using QM/MM molecular dynamics simulations. The protons are transported through a channel lined out from the protein exterior to the di-iron active site, by a series of hydrogen-bonded, weakly acidic or basic, amino acids and two incorporated water molecules. The channel shows remarkable flexibility, which is an essential feature to quickly reset the hydrogen-bond direction in the channel after each proton passing. Proton transport

SUBMITTER: Puthenkalathil RC 

PROVIDER: S-EPMC8785182 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature