a qmmm–based computational investigation on the catalytic mechanism of saccharopine reductaseqmmm-based计算调查saccharopine还原酶的催化机理.pdfVIP

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a qmmm–based computational investigation on the catalytic mechanism of saccharopine reductaseqmmm-based计算调查saccharopine还原酶的催化机理.pdf

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a qmmm–based computational investigation on the catalytic mechanism of saccharopine reductaseqmmm-based计算调查saccharopine还原酶的催化机理

Molecules 2011, 16, 8569-8589; doi:10.3390/molecule OPEN ACCESS molecules ISSN 1420–3049 /journal/molecules Article A QM/MM–Based Computational Investigation on the Catalytic Mechanism of Saccharopine Reductase Joel N. Almasi, Eric A.C. Bushnell and James W. Gauld * Department of Chemistry and Biochemistry, University of Windsor, Windsor, Ontario N9B 3P4, Canada * Author to whom correspondence should be addressed; E-Mail: gauld@uwindsor.ca; Tel.: +1-519-253-3000; Fax: +1-519-973-7098. Received: 5 September 2011; in revised form: 27 September 2011 / Accepted: 30 September 2011 / Published: 12 October 2011 Abstract: Saccharopine reductase from Magnaporthe grisea , an NADPH-containing enzyme in the α-aminoadipate pathway, catalyses the formation of saccharopine, a precursor to L-lysine, from the substrates glutamate and α-aminoadipate-δ-semialdehyde. Its catalytic mechanism has been investigated using quantum mechanics/molecular mechanics (QM/MM) ONIOM-based approaches. In particular, the overall catalytic pathway has been elucidated and the effects of electron correlation and the anisotropic polar protein environment have been examined via the use of the ONIOM(HF/6-31G(d):AMBER94) and ONIOM(MP2/6-31G(d)//HF/6-31G(d):AMBER94) methods within the mechanical embedding formulism and ONIOM(MP2/6-31G(d)//HF/6- 31G(d):AMBER94) and ONIOM(MP2/6-311G(d,p)//HF/6-31G(d):AMBER94) within the electronic embedding for