Hypocrea jecorina (Trichoderma reesei) Cel7A as a molecular machine: A docking study |
| |
Authors: | Mulakala Chandrika Reilly Peter J |
| |
Affiliation: | Department of Chemical and Biological Engineering, Iowa State University, Ames, Iowa 50011-2230, USA. |
| |
Abstract: | Hypocrea jecorina (formerly Trichoderma reesei) Cel7A has a catalytic domain (CD) and a cellulose-binding domain (CBD) separated by a highly glycosylated linker. Very little is known of how the 2 domains interact to degrade crystalline cellulose. Based on the interaction energies and forces on cello-oligosaccharides computationally docked to the CD and CBD, we propose a molecular machine model, where the CBD wedges itself under a free chain end on the crystalline cellulose surface and feeds it to the CD active site tunnel. Enzyme-substrate interactions produce the forces required to pull cellulose chains from the surface and also to help the enzyme move on the cellulose chain for processive hydrolysis. The energy to generate these forces is ultimately derived from the chemical energy of glycosidic bond breakage. |
| |
Keywords: | AutoDock Brownian ratchet cellobiohydrolase Cel7A cellulose‐binding domain docking Hypocrea jecorina molecular machine Trichoderma reesei |
本文献已被 PubMed 等数据库收录! |