Molecular docking was introduced to study the molecular mechanism of the interaction between amanitin and RNA polymerase II. Through the analyses of docking results, the binding mode, the binding site, the docking energy, and the inhibition constant of nine amanitins were obtained, which were in accordance with the experimental results. In addition, the relationship between the toxicity and the structures of amanitins was carefully studied. The difference of toxicity in nine amanitins derived from the different substitutes of R2, and the binding ability was closely related with the toxicity. It deserved note that it was feasible to study the interaction between protein and polypeptide by molecular docking, and the method created great possibilities for the study of polypeptide-protein interaction at the molecular level.%研究鹅膏毒肽与RNA聚合酶Ⅱ相互作用的分子机制,利用分子对接方法获得了9种鹅膏毒肽与RNA聚合酶Ⅱ相互作用的结合模式、结合位点、对接能和抑制常数等信息,并对鹅膏毒肽的毒性与结构间的构效关系进行了考察.结果表明:利用分子对接方法获得的鹅膏毒肽与RNA聚合酶Ⅱ相互作用的信息与实验结果相一致;不同R2取代基引起毒素与聚合酶Ⅱ结合能力强弱不同,从而导致鹅膏毒肽分子间的毒性差异.结果证实了运用分子对接方法探索多肽分子与蛋白质相互作用的可行性,为在分子水平上研究多肽与蛋白质的相互作用开拓了新的思路.
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