Protein-Driven Electron-Transfer Process in a Fatty Acid Photodecarboxylase.

ABSTRACT: Naturally occurring photoenzymes are rare in nature, but among them, fatty acid photodecarboxylases derived from Chlorella variabilis (CvFAPs) have emerged as promising photobiocatalysts capable of performing the redox-neutral, light-induced decarboxylation of free fatty acids (FAs) into C1-shortened n-alka(e)nes. Using a hybrid QM/MM approach combined with a polarizable embedding scheme, we identify the structural changes of the active site and determine the energetic landscape of the forward electron transfer (fET) from the FA substrate to the excited flavin adenine dinucleotide. We obtain a charge-transfer diradical structure where a water molecule rearranges spontaneously to form a H-bond interaction with the excited flavin, while the FA's carboxylate group twists

SUBMITTER: Londi G 

PROVIDER: S-EPMC11775712 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature