MODELING ANTIBODY-CARBOHYDRATE COMPLEXES-PART A

这个子项目是许多利用资源的研究子项目之一 由NIH/NCRR资助的中心拨款提供。子项目的主要支持 而子项目的主要调查员可能是由其他来源提供的， 包括其它NIH来源。 列出的子项目总成本可能 代表子项目使用的中心基础设施的估计数量， 而不是由NCRR赠款提供给子项目或子项目工作人员的直接资金。 蛋白质-配体复合物的晶体结构对于理解识别机制是理想的，然而，使蛋白质-配体复合物结晶通常比单独使蛋白质结晶更困难。 其他几种实验方法（突变研究，NMR STD和聚糖阵列）提供了对方向，特异性和结合口袋接触的深入了解，可用于帮助计算预测方法。 该项目使用聚糖阵列数据，通过使用一种称为碳水化合物线程的新的高通量技术来帮助预测JAA-F11抗体与TF抗原的复合物。 该技术允许定量比较在模板结构上建模的不同聚糖，如对接模型，以确定结合口袋在空间上容纳已知结合剂或非结合剂的能力。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. Crystallographic structures of protein-ligand complexes are ideal for understanding the mechanism of recognition, however, crystallizing protein-ligand complexes is often more difficult than crystallization of the protein alone. Several other experimental methods (mutation studies, NMR STDs, and glycan arrays) provide insight into the orientation, specificity and binding pocket contacts that can be used to aid in computational prediction methods. This project uses glycan array data to assist in predicting the complex of the JAA-F11 antibody with the TF-antigen through use of a new, high-throughput technique called Carbohydrate Threading. This technique allows quantitative comparisons of different glycans modeled onto a template structure, like a docked model, to determine the capacity of a binding pocket to spatially accommodate a known binder or non-binder.