title: New insights into the multi-step reaction pathway of the reductive half-reaction catalysed by aromatic amine dehydrogenase: a QM/MM study.
abstract: Computational insight into the multi-step reaction cycle of aromatic amine dehydrogenase is presented, identifying the energy landscape and pathway for multiple proton transfers. This atomistic picture of the reaction sequence--including short-lived reaction intermediates and a stepwise reaction mechanism--bridges the gap between a small number of crystallographic snapshots.
authors.affiliation: Manchester Interdisciplinary Biocentre and School of Chemical Engineering and Analytical Science, University of Manchester, 131 Princess Street, Manchester, UK.
authors.forename: Jiayun
authors.initials: J
authors.lastname: Pang
authors.forename: Nigel S
authors.initials: NS
authors.lastname: Scrutton
authors.forename: Sam P
authors.initials: SP
authors.lastname: de Visser
authors.forename: Michael J
authors.initials: MJ
authors.lastname: Sutcliffe
mesh_terms: D008954:Models, Biological; D008958:Models, Molecular; D000587:Oxidoreductases Acting on CH-NH Group Donors / Q000737:chemistry / Q000378:metabolism*; D011789:Quantum Theory; D014363:Tryptamines / Q000378:metabolism
chemical_list: D014363:Tryptamines; C030820:tryptamine; D000587:Oxidoreductases Acting on CH-NH Group Donors; C037193:aromatic amine dehydrogenase