应用ABEEMσπ/MM模型对重组人纤溶酶原Kringle 1结构域与配体分子的对接计算  

Calculation of Complexes of the Recombinant Kringle 1 Domain of Human Plasminogen and Its Ligands by ABEEMσπ/MM Method

作　　者：张文龙[1] 陈淑玲[1] 杨忠志[1] 

机构地区：[1]辽宁师范大学化学化工学院,大连116029

出　　处：《高等学校化学学报》2010年第8期1630-1635,共6页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:20633050)资助

摘　　要：应用原子-键电负性均衡方法的浮动电荷分子力场(ABEEMσπ/MM),对重组人纤溶酶原Kringle1结构域(K1Pg)与配体ε-Aminocaproic acid(EACA),trans-4-(Aminomethyl)cyclohexane-1-carboxylic acid(AMCHA),L-Lysine(Lys),7-Aminoheptanoic acid(7-AHA)和Benzylamine进行了半柔性对接计算.用ABEEMσπ/MM模型优化得到的复合物K1Pg/EACA和K1Pg/AMCHA的结构很接近实验晶体结构.此外通过对5种配体与K1Pg结合能的计算,得出5种配体与K1Pg结合能的大小顺序为AMCHA>EACA>7-AHA>Lys>Benzy-lamine,与实验中测得5种配体与K1pg的平衡结合常数K值大小顺序相一致.The semi-flexible docking studies were performed in order to understand the interaction between the recombinant Kringle 1 domain of human plasminogen and five ligands[ε-aminocaproic acid（EACA）,trans-4-（aminomethyl） cyclohexane-1-carboxylic acid（AMCHA）,L-lysine（Lys）,7-aminoheptanoic acid（7-AHA） and benzylamine] by means of ABEEMσπ/MM.The results show that the simulated structure is very close to the crystal structure.The calculated binding energies of the five complexes are in the order of AMCHA〉EACA〉7-AHA〉Lys〉Benzylamine,which is in agreement with the value of the equilibrium association constant（Ka） from experiment.

关 键 词：ABEEMσπ浮动电荷分子力场 重组人纤溶酶原Kringle1结构域 结合能 氢键 

分 类 号：O641[理学—物理化学]