A GEOMETRIC APPROACH TO MACROMOLECULE-LIGAND INTERACTIONS
A GEOMETRIC APPROACH TO MACROMOLECULE-LIGAND INTERACTIONS
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DOI：
10.1016/0022-2836(82)90153-x
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发表时间：
1982-01-01
影响因子：
5.6
通讯作者：
FERRIN, TE
中科院分区：
文献类型：
--
作者：
KUNTZ, ID;BLANEY, JM;FERRIN, TE
描述了一种探索已知结构的配体和受体的几何可行排列的方法。算法，检查许多结合的几何形状，并评估它们的空间重叠。该程序使用特定的分子构象。本发明包括一种用于在大分子表面上发现推定的结合位点的方法。结果报告为2个系统：血红素-肌红蛋白的相互作用和甲状腺激素类似物前白蛋白的结合。在每种情况下，程序都会找到1.ANG内的结构。的X射线结果，并发现明显不同的几何形状，提供良好的空间拟合。该方法似乎非常适合于生成能量细化程序和交互式计算机图形例程的起始构象。
A method is described to explore geometrically feasible alignments of ligands and receptors of known structure. Algorithms are presented that examine many binding geometries and evaluate them in terms of steric overlap. The procedure uses specific molecular conformations. A method is included for finding putative binding sites on a macromolecular surface. Results are reported for 2 systems: the heme-myoglobin interaction and the binding of thyroid hormone analogs to prealbumin. In each case the program finds structures within 1 .ANG. of the X-ray results and also finds distinctly different geometries that provide good steric fits. The approach seems well-suited for generating starting conformations for energy refinement programs and interactive computer graphics routines.