دورية أكاديمية
The reaction mechanism of allene oxide synthase: Interplay of theoretical QM/MM calculations and experimental investigations.
| العنوان: | The reaction mechanism of allene oxide synthase: Interplay of theoretical QM/MM calculations and experimental investigations. |
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| المؤلفون: | Cho KB; Institute of Chemistry and The Lise Meitner-Minerva Center for Quantum Computational Chemistry, The Hebrew University of Jerusalem, Jerusalem, Israel., Lai W, Hamberg M, Raman CS, Shaik S |
| المصدر: | Archives of biochemistry and biophysics [Arch Biochem Biophys] 2011 Mar 01; Vol. 507 (1), pp. 14-25. Date of Electronic Publication: 2010 Jul 21. |
| نوع المنشور: | Journal Article; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, P.H.S. |
| اللغة: | English |
| بيانات الدورية: | Publisher: Elsevier Country of Publication: United States NLM ID: 0372430 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1096-0384 (Electronic) Linking ISSN: 00039861 NLM ISO Abbreviation: Arch Biochem Biophys Subsets: MEDLINE |
| أسماء مطبوعة: | Publication: <2000- > : San Diego, CA : Elsevier Original Publication: New York, NY : Academic Press |
| مواضيع طبية MeSH: | Arabidopsis/*enzymology , Cytochrome P-450 Enzyme System/*metabolism , Intramolecular Oxidoreductases/*metabolism , Linoleic Acids/*metabolism , Oryza/*enzymology, Aldehyde-Lyases/metabolism ; Alkadienes/metabolism ; Arabidopsis/chemistry ; Arabidopsis/genetics ; Cytochrome P-450 Enzyme System/chemistry ; Cytochrome P-450 Enzyme System/genetics ; Epoxy Compounds/metabolism ; Intramolecular Oxidoreductases/chemistry ; Intramolecular Oxidoreductases/genetics ; Linoleic Acids/chemistry ; Models, Molecular ; Mutation ; Oryza/chemistry ; Oryza/genetics ; Oxides/metabolism ; Quantum Theory |
| مستخلص: | A combined theoretical and experimental study highlights the reaction mechanism of allene oxide synthase (AOS) and its possible link to hydroperoxide lyase (HPL) pathway. A previously published study (Lee et al., Nature 455 (2008) 363) has shown that the F137 residue is of central importance in differentiating between the AOS and HPL pathways after initial identical steps. In the experimental part of this study, we show that wild-type AOS from Arabidopsis or rice in fact produces both AOS and HPL products in a ratio of about 80:15, something that was found only in trace amounts before. Theoretical calculations successfully map the whole AOS pathway with 13(S)-hydroperoxy linolenic and linoleic acid as substrates. Subsequent calculations investigated the effects of in silico F137L mutation at the suggested diverging point of the two pathways. The results show that QM/MM calculations can reasonably reproduce three out of four experimentally available cases, and confirm that the pathways are energetically very close to each other, thus making a switch from one path to other plausible under different circumstances. (Copyright © 2010 Elsevier Inc. All rights reserved.) |
| معلومات مُعتمدة: | R01 AI054444 United States AI NIAID NIH HHS; R01 AI054444-05 United States AI NIAID NIH HHS |
| المشرفين على المادة: | 0 (Alkadienes) 0 (Epoxy Compounds) 0 (Linoleic Acids) 0 (Oxides) 4AV0LZ8QKB (propadiene) 9035-51-2 (Cytochrome P-450 Enzyme System) EC 4.1.2.- (Aldehyde-Lyases) EC 4.1.2.- (hydroperoxide lyase) EC 5.3.- (Intramolecular Oxidoreductases) EC 5.3.99.6 (hydroperoxide isomerase) |
| تواريخ الأحداث: | Date Created: 20100727 Date Completed: 20110421 Latest Revision: 20211020 |
| رمز التحديث: | 20240628 |
| DOI: | 10.1016/j.abb.2010.07.016 |
| PMID: | 20654573 |
| قاعدة البيانات: | MEDLINE |
Full Text Finder | تدمد: | 1096-0384 |
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| DOI: | 10.1016/j.abb.2010.07.016 |