采用多重拷贝同时搜寻(MCSS)等方法对Bcl-2蛋白抑制剂结合腔进行分析.结果显示,结合腔可分成P1,L1,P2,P3和P4等5个区域,其底部呈疏水性,而P3部位不适合芳香性大基团的结合.结合腔侧面和边缘处分布有可与配体形成除疏水以外作用的多个重要残基.MCSS计算得到的各种性质官能团在结合腔内的能量优势位置和取向能与已知结合模式的高活性抑制剂的重要基团位置吻合得较好. The Bcl-2 protein inhibitor binding cavity was analyzed by multiple copy simultaneous search (MCSS) and other methods.The results showed that the binding cavity could be divided into five regions P1, L1, P2, P3 and P4, the bottom of which was hydrophobic, P3 site is not suitable for the combination of large aromatic groups.Combination of cavity side and edge distribution of the ligand can be formed with the role of a number of important residues in addition to hydrophobic residues.MCSS calculated properties of various functionalities in the binding cavity The dominant positions and orientations agree well with the positions of important groups of highly active inhibitors of known binding modes.