title: A quantum chemical study of the water-assisted mechanism in one-carbon unit transfer reaction catalyzed by glycinamide ribonucleotide transformylase.
abstract: A theoretical study for the water-assisted mechanism in one-carbon unit transfer reaction catalyzed by glycinamide ribonucleotide transformylase (GAR Tfase) is investigated in which the proton transfers in an indirect way and the energy barrier for each transition state has been lowered about 80-100 kJ/mol when compared with the corresponding one in a no-water-involved mechanism. There are two possible pathways in each mechanism: one is concerted and the other is stepwise. Our results have verified the presumption from experiments that one water molecule can assist to achieve the whole reaction. Because the addition of this water molecule in the transition states can relax the strong strain in the unstable system and greatly lowered the energy barrier. The water-assisted paths are preferable to the no-water-involved ones and the bulk solvent effect of water is also discussed.
authors.affiliation: Institute of Theoretical Chemistry, Shandong University, Jinan 250100, China.
authors.forename: Qing An
authors.initials: QA
authors.lastname: Qiao
authors.forename: Zheng Ting
authors.initials: ZT
authors.lastname: Cai
authors.forename: Da Cheng
authors.initials: DC
authors.lastname: Feng
authors.forename: Yuan Sheng
authors.initials: YS
authors.lastname: Jiang
mesh_terms: D002244:Carbon / Q000737:chemistry*; D002384:Catalysis; D019877:Hydroxymethyl and Formyl Transferases / Q000737:chemistry* / Q000378:metabolism*; D008956:Models, Chemical; D015394:Molecular Structure; D051026:Phosphoribosylglycinamide Formyltransferase; D011789:Quantum Theory; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D002244:Carbon; D019877:Hydroxymethyl and Formyl Transferases; D051026:Phosphoribosylglycinamide Formyltransferase