基于分子对接技术研究漆酶与介质间的结合模式与相互作用机制

Binding Mode and Interaction Mechanism of Laccase and Mediator Based on Molecular Docking Technique

为深入研究漆酶-介质体系中漆酶与介质间的相互作用,基于分子对接技术计算模拟了变色栓菌漆酶与5种典型介质之间的结合模式,并在分子水平阐明了漆酶与介质的相互作用机制。结果表明,漆酶活性位点的Leu164、Asn264、Phe265、Gly392、Ala393、Ile455等氨基酸残基与介质发生疏水作用,Asp206与介质中的羟基发生氢键作用;漆酶与介质作用时His458远离了T1Cu,对漆酶氧化电势的提高具有较大贡献。为漆酶与介质结构的进一步改造以及从天然资源中挖掘新介质提供了理论指导。

To discuss and reveal the interaction between laccase and mediator in laccase-mediator system, the binding mode of laccase from Trametes versicolor and 5 kinds of typical mediators was simulated based on a mo- lecular docking technique,the interaction mechanism of laccase and mediators was explained at a molecular lev- el. Results indicated that,amino acid residues Leu164,Asn264,Phe265,Gly392,Ala393,Ile455 were bound with the mediators at laccase active site by hydrophobic force,and Asp206 was bound with the hydroxyl of mediator by hydrogen bond. At the same time,amino acid residues His458 stood off T1Cu,and this might contribute to increase the oxidation potential of laccase. This study provides foundations for further structure design of lacca- se and mediator,and finding new mediators from natural resources.