Studying O₂ pathways in [NiFe]- and [NiFeSe]-hydrogenases.

ABSTRACT: Hydrogenases are efficient biocatalysts for H₂ production and oxidation with various potential biotechnological applications.[NiFe]-class hydrogenases are highly active in both production and oxidation processes-albeit primarily biased to the latter-but suffer from being sensitive to O₂.[NiFeSe] hydrogenases are a subclass of [NiFe] hydrogenases with, usually, an increased insensitivity to aerobic environments. In this study we aim to understand the structural causes of the low sensitivity of a [NiFeSe]-hydrogenase, when compared with a [NiFe] class enzyme, by studying the diffusion of O₂. To unravel the differences between the two enzymes, we used computational methods comprising Molecular Dynamics simulations with explicit O₂ and Implicit Ligan

SUBMITTER: Barbosa TM 

PROVIDER: S-EPMC7324405 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature