首先从蛋白质结构数据库(protein data bank,PDB)数据库(https: //www.rcsb.org)中检索关键靶点蛋白信息,根据蛋白结构的分辨率、完整性、结合口袋的形状、大小和化学性质以及蛋白结构的共晶配体等相关信息,确定蛋白结构。利用PyMOL软件去除...
Three-dimensional crystal structure was retrieved from PDB database. This structure was optimized prior to docking using the Protein Preparation Wizard in Schrodinger Maestro11.0. Inconsistencies in the structure such as missing hydrogen, incorrect bond orders, orientation of the different functional groups...