Ontology highlight
ABSTRACT:
SUBMITTER: Pabis A
PROVIDER: S-EPMC3970850 | biostudies-literature | 2014 Mar
REPOSITORIES: biostudies-literature
Pabis Anna A Geronimo Inacrist I Paneth Piotr P
The journal of physical chemistry. B 20140313 12
The mechanism of cis-dihydroxylation of nitrobenzene and 2-nitrotoluene catalyzed by nitrobenzene 1,2-dioxygenase (NBDO), a member of the naphthalene family of Rieske non-heme iron dioxygenases, was studied by means of the density functional theory method using four models of the enzyme active site. Different possible reaction pathways for the substrate dioxygenation initiated either by the Fe(III)-OOH or HO-Fe(V)═O attack on the aromatic ring were considered and the computed activation barriers ...[more]