【作者】 张乃霞； 王跃丰； 吴厚铭；

【Author】 Zhang Nai-Xia Wang Yue-Feng Wu Hou-Ming State Key Laboratory of Bioorganic and Natural Products Chemistry,Shanghai Institute of Organic Chemistry,Chinese Academy of Sciences,Shanghai 200032.

【机构】 中科院上海有机化学研究所生命有机化学国家重点实验室；

【摘要】 <正>利用2D NMR,分子模拟技术对蝎毒短肽 BmK622的溶液构象进行了研究。通过自旋体系识别和序列连接完成了 BmK622的 NMR 信号归属。使用 CALIB A程序将 NOE 相关峰转化为距离约束,结合氢键约束(H-D 慢交换实验),二面角约束,立体归属约束,应用 DYANA 程序进行了溶液结构计算,DYANA 程序计算产生的35个构象用 AMBER 软件包进行结构精修,产生最终 25个最优结构。更多还原

【Abstract】 The structures of scorpion toxin BmK622 and BmP06 in solution have been studied by 2D NMR and molecular modeling.The sequential-specific proton nuclear magnetic resonance assignments were achieved by the interpretation of the 2D NMR data.The NOEs obtained from the NOESY spectra with different mixing times were converted into distance constraints by using the program of CALIBA.These distance constraints together with the hydrogen bonds constraints,the dihedral angle constraints and the restraints from stereo-specific assignments were applied into the solution structure calculations of the peptides.35 preliminary solution structures were achieved after the calculations by using the program of DYANA.The final refinements of the solution structures were accomplished by using the program of AMBER and the best 25 structures were obtained.更多还原