COMPUTATIONAL ANALYSIS OF HYDROLASE & CARBOHYDRATE-BINDING PROTEIN MECHANISMS

水解酶的计算分析

• 批准号: 7722327
• 负责人: Peter T. A. Reilly
• 金额: $ 0.32万
• 依托单位: UNIVERSITY OF CALIFORNIA, SAN DIEGO
• 依托单位国家: 美国
• 财政年份: 2008
• 资助国家: 美国
• 起止时间: 2008-05-01 至 2009-04-30
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7722327
• 关键词: Active Sites; Amylases; Beta-amylase; Binding; Binding Proteins; Carbohydrate Conformation; Carbohydrates; Cellulases; Computer Analysis; Computer Retrieval of Information on Scientific Projects Database; Docking; Enzymes; Free Energy; Funding; Glucan 1,4-alpha-Glucosidase; Glycosides; Grant; Hydrolase; Institution; Methods; Modeling; Numbers; Phospholipase D; Proteins; Pulmonary Surfactant-Associated Protein D; Research; Research Personnel; Resources; Source; Structure-Activity Relationship; United States National Institutes of Health; beta Glucosidases; beta-Glucosidase; carbohydrate binding protein; cellulase; protein structure function; three dimensional structure

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)

该副本是利用众多研究子项目之一 由NIH/NCRR资助的中心赠款提供的资源。子弹和 调查员（PI）可能已经从其他NIH来源获得了主要资金， 因此可以在其他清晰的条目中代表。列出的机构是 对于中心，这不一定是调查员的机构。 使用Autodock和ADT研究葡萄糖酰基酶，B-淀粉酶，许多纤维素酶，磷脂酶D和表面活性剂蛋白D通过先进的建模方法，使用可用的三维结构作为模板。将碳水化合物的自动对接进入这些水解酶的活性位点，这种结合蛋白会产生最佳和最佳的停靠蛋白 - 碳水化合物构象，这允许对蛋白质结构功能关系的高级理解。他们还开发了一个高级参数集，以估计碳水化合物对接的自由能到蛋白质。特定的研究包括结合参数，扩展到β-淀粉酶和表面活性剂蛋白D（Alain LaEderach），并将其扩展到糖苷水解酶Family 1酶（β-葡萄糖苷酶和五个相关的水解酶（Tony Hill））中（Tony Hill）