基于靶标结构的环肽分子计算设计

王凡灏, 来鲁华, 张长胜

Target structure based computational design of cyclic peptides

Fanhao WANG, Luhua LAI, Changsheng ZHANG

图1 PDB中环肽-靶标复合物数据集（见表2）中环肽配体的参数统计图 （a）、（b）中蓝色背景分布为天然蛋白质体系的氨基酸残基扭转角ψ/φ的分布。（a）仅含天然氨基酸残基的环肽配体主链扭转角分布图（ψ/φ）；（b）存在非天然氨基酸残基的环肽配体主链扭转角分布图（ψ/φ）；（c）数据集中所有环肽配体环序列长度分布图；（d）数据集中所有环肽配体与靶标之间界面面积分布图

Fig. 1 Parameters of cyclic peptide ligands with the cyclic peptide-target complex data set (see Table 1) in PDB Distribution of torsion angles of the main chain of cyclic peptide ligands containing natural (a) and non-natural (b) amino acid residues (ψ/φ), in which blue cloud highlights the distribution of the torsion angle ψ/φ of amino acid residues in natural proteins; Length distribution of the loop sequences of all cyclic peptide ligands in the data set (c); Distribution of the interface area between all cyclic peptide ligands and targets (d)