Molecular Mechanism of ATP Hydrolysis in an ABC Transporter.

ABSTRACT: Hydrolysis of nucleoside triphosphate (NTP) plays a key role for the function of many biomolecular systems. However, the chemistry of the catalytic reaction in terms of an atomic-level understanding of the structural, dynamic, and free energy changes associated with it often remains unknown. Here, we report the molecular mechanism of adenosine triphosphate (ATP) hydrolysis in the ATP-binding cassette (ABC) transporter BtuCD-F. Free energy profiles obtained from hybrid quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) simulations show that the hydrolysis reaction proceeds in a stepwise manner. First, nucleophilic attack of an activated lytic water molecule at the ATP γ-phosphate yields ADP + HPO₄ ^2- as intermediate product. A conserved glutamate t

SUBMITTER: Prieß M 

PROVIDER: S-EPMC6202651 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature