Homology model of nonmuscle myosin Ⅱ A and binding mode analysis with its ATPase inhibitor, blebbistatin
Nonmuscle myosin Ⅱ A (MYH9) was the main subtype of nonmuscle myosin Ⅱ playing the role as molecular motor.We first investigated the interaction of classic myosin Ⅱ inhibitor-blebbistatin on MYH9 based on homology model of MYH9 by Discovery Studio2.5 through Gromacs3.3 dynamic simulation.Analysis of the equilibrated structure showed that Leu228 was the important residue and van der waals force was the main force of interaction,getting ready for further site-directed mutagenesis studies.Interaction mechanism of binding of inhibitor was elaborated through dynamic monitoring of the complex,which was found the volumes of binding site,nucleotide binding region and actin-binding region were all changed.This investigation gained insight into the interaction mechanism between inhibitor and MYH9 and provided the reliable model for discovery of novel inhibitors.
YanNi Lv Jun-Ping Kou BoYang Yu
Department of Complex Prescription of TCM,China Pharmaceutical University, Nanjing PR China, 211198,
国际会议
南京
英文
285-291
2012-05-13（万方平台首次上网日期，不代表论文的发表时间）