Institute of Resource Ecology, Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Dresden, 01328, Germany.
Phys Chem Chem Phys. 2019 Oct 9;21(39):21979-21983. doi: 10.1039/c9cp03953h.
There is emerging interest in the role of lanthanides as cofactors for XoxF-type methanol dehydrogenase (MDH). Here, classical molecular dynamics simulations combined with fragment molecular orbital calculations were employed to rationalize the enzymatic activities of MDH (both XoxF- and MxaF-types) carrying different lanthanides. In XoxF-type MDH, lanthanide binding to cofactor pyrroloquinoline quinone was found to switch from tridentate to unidentate fashion as it switches from lighter to heavier lanthanides. This fact possibly plays a crucial role in the enzymatic activity exclusive to XoxF-type MDH incorporating lighter lanthanides.
人们对镧系元素作为 XoxF 型甲醇脱氢酶 (MDH) 辅助因子的作用产生了兴趣。在这里，采用经典分子动力学模拟结合片段分子轨道计算，对不同镧系元素携带的 MDH（XoxF 和 MxaF 两种类型）的酶活性进行了合理化解释。在 XoxF 型 MDH 中，发现随着镧系元素从轻到重的变化，辅助因子吡咯并喹啉醌与镧系元素的配位方式从三角配位切换为单配位。这一事实可能在仅含有轻镧系元素的 XoxF 型 MDH 的酶活性中起着至关重要的作用。
