| Budget Amount *help |
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2012: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2011: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2010: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2009: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
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| Research Abstract |
Methane hydroxylation at the dinuclear copper site of particulate methane monooxygenase (pMMO) is studied by using density functional theory calculations. The electronic, structural, and reactive properties of a possible dinuclear copper species (n-oxo)(n-hydroxo)CuIICuIIIare discussed with respect to the C-H bond activation of methane.We propose that the Tyr374 residue in the second coordination sphere of the dicopper site donates an H atom to the n-n2:n2-peroxoCuIICuIIspecies and the resultant (n-oxo)(n-hydroxo)CuIICuIIIspecies is able to hydroxylate methane. This species for methane hydroxylation is more favorable in reactivity than the bis(n-oxo)CuIIICuIIIspecies. The H-atom transfer or proton-coupled electron transfer from the tyrosine residue can reasonably induce the O-O bond dissociation of the n-n2:n2-peroxoCuIICuIIspecies to form the reactive (n-oxo)(n-hydroxo)CuIICuIIIspecies, which is expected to be an active species for the conversion of methane to methanol at the dicopper site of pMMO
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