Structural and Spectroscopic Properties of the Peroxodiferric Intermediate of Ricinus communis Soluble Delta(9) Desaturase

0377367 - ÚOCHB 2013 RIV US eng J - Journal Article
Srnec, Martin - Rokob, Tibor András - Schwartz, J. K. - Kwak, Y. - Rulíšek, Lubomír - Solomon, E. I.
Structural and Spectroscopic Properties of the Peroxodiferric Intermediate of Ricinus communis Soluble Delta(9) Desaturase.
Inorganic Chemistry. Roč. 51, č. 5 (2012), s. 2806-2820. ISSN 0020-1669. E-ISSN 1520-510X
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : diferrous non-heme iron enzyme * QM/MM calculations * delta-9 * desaturase * reaction mechanism
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.593, year: 2012

Large-scale QM/MM and QM calculations were carried out on the soluble delta-9 desaturase (D9D) to investigate various structural models of the spectroscopically defined peroxodiferric (P) intermediate. This allowed us to formulate a consistent mechanistic picture for the initial stages of the reaction mechanism of D9D, an important diferrous non-heme iron enzyme that cleaves the C-H bonds in alkane chains resulting in the highly specific insertion of double bonds.
Permanent Link: http://hdl.handle.net/11104/0007003