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首页> 外文期刊>Catalysis science & technology >Hydrolytic zinc metallopeptides using a computational multi-state design approach
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Hydrolytic zinc metallopeptides using a computational multi-state design approach

机译：水解锌metallopeptides使用计算多态设计方法

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Hydrolytic zinc enzymes are common targets for protein design. The versatility of the zinc chemistry can be combined with the usage of small protein scaffolds for biocatalytic applications. Despite this, the computational design of metal-containing proteins remains challenging due to the need to properly model protein-metal interactions. We addressed these issues by developing a computational multi-state design approach of artificial zinc hydrolases based on small protein scaffolds. The zinc-finger peptide Sp1f2 was redesigned to accommodate a catalytic zinc centre and the villin headpiece C-terminal subdomain HP35 was de novo designed for metal-binding and catalytic activity. Both metallopeptides exhibited metal-induced folding (K-ZnP,K-app approximate to 2 x 10(5) M-1) and hydrolytic activity (k(2) approximate to 0.1 M-1 s(-1)) towards an ester substrate. By focusing on the inherent flexibility of small proteins and their interactions with the metal ion by molecular dynamics simulations and spectroscopic studies, we identified current limitations on computational design of metalloenzymes and propose how these can be overcome by integrating information of protein-metal interactions in long time scale simulations.
机译：水解酶是锌的共同目标蛋白质的设计。化学可以结合使用小蛋白质支架biocatalytic应用程序。尽管如此,计算设计含金属蛋白仍然是具有挑战性的需要正确protein-metal模型交互。开发一种计算多语言设计方法人工水解酶基于锌小蛋白质支架。Sp1f2重新设计,以适应催化中心和锌villin盔c端子域名HP35从头设计metal-binding和催化活性。metallopeptides展出metal-induced折叠(K-ZnP K-app近似2 x 10 (5) m - 1)水解活动(k(2)近似为0.1 m - 1对一个酯基板(1))。小蛋白质和固有的灵活性与金属离子的相互作用分子动力学模拟和光谱研究中,我们发现当前的限制近年,计算设计提出如何通过整合这些是可以克服的protein-metal信息交互的长时间尺度模拟。

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