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首页> 外文期刊>Chemistry: A European journal >From NAD~+ to Nickel Pincer Complex: A Significant Cofactor Evolution Presented by Lactate Racemase
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From NAD~+ to Nickel Pincer Complex: A Significant Cofactor Evolution Presented by Lactate Racemase

机译：从NAD〜+到镍钳复合物：乳酸根除液呈现的大量辅助因子进化

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摘要

Lactate racemase (LarA), a new nickel enzyme discovered recently, catalyzes the racemization between d- and l-lactates with a novel nickel pincer cofactor (Ni-PTTMN) derived from nicotinic acid. In this study, by using DFT and a 200-atom active-site model, LarA is revealed to employ a modified proton-coupled hydride-transfer mechanism in which a hydride is transferred to a cofactor pyridine carbon from the substrate a-carbon along with proton transfer from the substrate hydroxy group to a histidine, and then moved back from the opposite side. Tyr294 and Lys298 provide significant acceleration effects by orientating substrates and stabilizing the negative charge developing at the substrate hydroxy oxygen. The barrier was determined to be 12.0 kcal mol~(-1), which reveals enhanced racemase activity relative to the LarA reaction using NAD~+-like cofactors. Compared with NAD~+, Ni-PTTMN has a stronger hydride-addition reactivity in moderate and high environmental polarity and may fit perfectly the moderately polar active site of LarA.
机译：乳酸根除酶（Lara）是最近发现的新镍酶，催化与衍生自烟酸的新型镍钳辅因子（Ni-Pttmn）之间的D-和L-乳酸之间的外消旋化。在该研究中，通过使用DFT和200原子的主动部位模型，显示Lara以采用改性质子偶联的氢化物转移机制，其中氢化物从基材α-碳转移到Cofactor吡啶碳中。从基质羟基的质子转移到组氨酸，然后从相对侧移回。 Tyr294和Lys298通过取向基材并稳定在基质羟基氧中的负电荷显影来提供显着的加速效果。将屏障确定为12.0kcal mol〜（-1），其揭示了使用NAD〜+ -like辅助actors相对于Lara反应的增强的显着性活性活性。与NAD〜+相比，Ni-PTTMN具有较强的氢化物添加反应性，中等和高环境极性，并且可以适合Lara的中度极性活性位点。

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