COMPUTATIONAL ANALYSIS OF HYDROLASE & CARBOHYDRATE-BINDING PROTEIN MECHANISMS

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 利用AutoDock和ADT等先进的建模方法，以已有的三维结构为模板，对糖淀粉酶、β-淀粉酶、多种纤维素酶、磷脂酶D和表面活性蛋白D进行了研究。碳水化合物自动对接到这些水解酶的活性部位，这种结合蛋白产生最佳和次优的对接蛋白质-碳水化合物构象，这使我们能够更深入地了解蛋白质结构-功能关系。他们还开发了一个先进的参数集来估计碳水化合物与蛋白质对接的自由能。具体研究包括结合参数、对接到β-淀粉酶和表面活性蛋白D(Alain Laederach)以及对接到糖苷水解酶家族1酶(β-葡萄糖苷酶和五种相关水解酶)(Tony Hill)(Tony Hill)

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Using AutoDock and ADT to study glucoamylase, b-amylase, a number of cellulases, phospholipase D, and surfactant protein D by advanced modeling methods, using available three-dimensional structures as templates. Automated docking of carbohydrates into the active sites of these hydrolases and this binding protein yields optimal and suboptimal docked protein- carbohydrate conformations, and this allows an advanced understanding of protein structure-function relationships. They have also developed an advanced parameter set to estimate free energies of carbohydrate docking to proteins. Specific studies include binding parameters, docking into beta-amylase and surfactant protein D (Alain Laederach) and docking into Glycoside HydrolaseFamily 1 enzymes (beta-glucosidase and five related hydrolases) (Tony Hill)