纤维素Cel48F的分子动力学模拟.docVIP

  纤维素 Cel48F 的分子动力学模拟# 张浩，刘梅怡，牛效迪，王嵩** （吉林大学理论化学研究所，长春 130061） 5 10 15 20 25 30 35 摘要：从 C. cellulolyticum 中发现的水解纤维素酶 Cel48F 是一个重要的过程纤维素酶,能水 解纤维素变成纤维二糖。用分子动力学模拟探究纤维素水解机理。纤维四糖附着在 Cel48F 复合物的两个构象的不同位点(称为滑行构象和水解构象)被彻底分解。通过比较这两个构象, 提出水控制机理即水解过程中每隔一个糖单元提供水分子。确定某些关键的残基的作用: 在 反相异头的碳的机制中，分别作为酸和碱 Glu55 和 Asp230 最可能起作用。Met414 和 Trp417 构成控水系统。 Glu44 可能维持底物在某一个活性位点位置和帮助底物链从滑行构象到水 解构象。其他的疏水残基在底物周围可以减少滑动能量障碍,并提供一个疏水环境抵制外围 的水分子进入活性位点,除了那些来自一个特定的水通道的水分子。 关键词：Cel48F；过程水解；分子动力学模拟；水控制机理 中图分类号：0643.31 Molecular Dynamics Simulation of Cel48F from Clostridium cellulolyticum ZHANG Hao, LIU Meiyi, NIU Xiaodi, WANG Song (Institute of Theoretical Chemistry,Jilin University,Changchun 130061) Abstract: Glycoside hydrolase of Cel48F from Clostridium cellulolyticum is an important processive cellulose, which can hydrolyze cellulose into cellobiose. Molecular dynamics (MD) simulations were used to investigate the hydrolysis mechanism of cellulose. The two conformations of the Cel48F-cellotetrose complex in which the cellotetroses are bound at different sites (known as the sliding conformation and the hydrolyzing conformation) were fully optimized. By comparing these two conformations, a water-control mechanism is proposed in which the hydrolysis proceeds by providing water molecules every other sugar unit. The roles of certain key residues are determined: Glu55 and Asp230 are the most probable candidates for acid and base, respectively, in the mechanism of inverting anomeric carbon. Met414 and Trp417 constitute the water-control system. Glu44 might keep the substrate at a certain location within the active site and help the substrate chain to move from the sliding conformation to the hydrolyzing conformation. The other hydrophobic residues around the substrate can decrease the sliding energy barrier and provide a hydrophobic environment to resist entry of the surrounding water molecules into the active site, except for those coming from a specific water channel. Key words: Cel48F; processive