Sotriffer C A, Winger R H, Liedl K R, Rode B M, Varga J M
Theoretical Chemistry Department, University of Innsbruck, Austria.
J Comput Aided Mol Des. 1996 Aug;10(4):305-20. doi: 10.1007/BF00124500.
A large comparative study is presented in which the binding of approximately 30 different ligands to two IgE antibodies (La2 and Lb4) is analyzed by means of an automated-docking procedure based on simulated annealing. The method is able to reproduce experimentally verified binding orientations, as shown by application to the Ig-AN02-hapten complex. The main address of the study is to investigate the concept of antibody multispecificity. Problems and usefulness of docking in this context are discussed. The results indicate reasons for multispecific binding properties and how they can be understood from the topology of the binding site. Though similar in general behaviour, the two antibodies show interesting differences in their binding characteristics. The binding sites of both antibodies are described and the main interacting residues revealed.
本文展示了一项大型比较研究，其中通过基于模拟退火的自动对接程序，分析了约30种不同配体与两种IgE抗体（La2和Lb4）的结合情况。如应用于Ig-AN02-半抗原复合物所示，该方法能够重现经实验验证的结合方向。该研究的主要目的是探讨抗体多特异性的概念。讨论了在这种情况下对接的问题和实用性。结果表明了多特异性结合特性的原因，以及如何从结合位点的拓扑结构来理解这些原因。尽管这两种抗体的总体行为相似，但它们在结合特性上表现出有趣的差异。描述了两种抗体的结合位点，并揭示了主要的相互作用残基。
