梭曼单链抗体酶EP_6作用机理的计算机模拟

Computer modeling on the abzyme catalyzing soman hydrolysis

在梭曼抗体酶EP6可变区 (EP6V)三维结构的基础上利用自动柔性分子对接方法获得了PRCR 梭曼与EP6V复合物的结构 ,结构分析和相互作用能计算结果表明 ,氢键和静电作用在EP6V和PRCR 梭曼结合中起关键作用 ,抗体酶重链Asn 52和轻链Tyr 95在水解过程中起了关键作用 。

The P RC R soman was docked into the active sites of variable region of abzyme EP 6(EP 6V) using the automated flexible docking procedure(Affinity), the complex structure of soman EP 6V and the interaction energy between soman and EP 6V show H bond and electrostatic interaction are important. The residues of the heavy chain Asn 52 and light chain Tyr 95 play a key role in the process of the soman hydrolysis, and water molecule is also important in this process under the physiologic conditions.