Product release and substrate entry of aldehyde deformylating oxygenase revealed by molecular dynamics simulations.

ABSTRACT: Cyanobacteria can produce alkanes equivalent to diesel fuels through a two-step enzymatic process involving acyl-(acyl carrier protein) reductase (AAR) and aldehyde deformylating oxygenase (ADO), providing a potential renewable biofuel source. AAR binds to ADO for efficient delivery of an aldehyde substrate and they have been proposed to dissociate when the alkane product is released from the same site as the substrate entrance of ADO. However, the dynamics of the substrate and product in ADO during substrate entry and product release are poorly understood. Here, we performed molecular dynamics (MD) simulations of ADO in the presence of substrate or product. We found that while the aldehyde substrate remains close to the active center of ADO before catalysis, the alkane product can dynamic

SUBMITTER: Yoshimura M 

PROVIDER: S-EPMC11876802 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature