COMPUTATIONAL ANALYSIS OF HYDROLASE & CARBOHYDRATE-BINDING PROTEIN MECHANISMS

点击翻译按钮获取中文摘要

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)