title: 4'-CyanoPLP presents better prospect for the experimental detection of elusive cyclic intermediate radical in the reaction of lysine 5,6-aminomutase.
abstract: The results of our calculations suggest that the reaction of 4'-cyanoPLP with lysine 5,6-aminomutase offers better prospect for the experimental detection of elusive cyclic azacyclopropylcarbinyl radical (I), which is proposed to be a key intermediate in the reaction of pyridoxal-5'-phosphate dependent radical aminomutases. We have calculated the corresponding hyperfine coupling constants (HFCCs) for (14)N and (13)C of cyano group using several basis sets to help the characterization of 4'-cyanoI.
authors.affiliation: Department of Physics, National Dong Hwa University, Hualien 97401, Taiwan.
authors.forename: Amarendra Nath
authors.initials: AN
authors.lastname: Maity
authors.affiliation: Department of Physics, National Dong Hwa University, Hualien 97401, Taiwan. Electronic address: ke@mail.ndhu.edu.tw.
authors.forename: Shyue-Chu
authors.initials: SC
authors.lastname: Ke
mesh_terms: D003500:Cyclization; D005609:Free Radicals / Q000737:chemistry / Q000378:metabolism*; D019751:Intramolecular Transferases / Q000737:chemistry / Q000378:metabolism*; D008958:Models, Molecular; D011732:Pyridoxal Phosphate / Q000031:analogs & derivatives / Q000737:chemistry / Q000378:metabolism*; D013816:Thermodynamics
chemical_list: D005609:Free Radicals; D011732:Pyridoxal Phosphate; D019751:Intramolecular Transferases; C100071:3,6-diaminohexanoate aminomutase
keywords: 5′-Deoxyadenosylcobalamin; Aminomutases; DFT; EPR spectroscopy; PLP