Automated docking to explore subsite binding by glycoside hydrolase family 6 cellobiohydrolases and endoglucanases.

Automated docking to explore subsite binding by glycoside hydrolase family 6 cellobiohydrolases and endoglucanases. Research Abstract Details 

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Automated docking to explore subsite binding by glycoside hydrolase family 6 cellobiohydrolases and endoglucanases. Abstract Text:

Blake Mertz,Anthony D Hill,Chandrika Mulakala,Peter J Reilly,Blake Mertz,Anthony D Hill,Chandrika Mulakala,Peter J Reilly,

Cellooligosaccharides were computationally docked using AutoDock into the active sites of the glycoside hydrolase Family 6 enzymes Hypocrea jecorina (formerly Trichoderma reesei) cellobiohydrolase and Thermobifida fusca endoglucanase. Subsite -2 exerts the greatest intermolecular energy in binding beta-glucosyl residues, with energies progressively decreasing to either side. Cumulative forces imparting processivity exerted by these two enzymes are significantly less than by the equivalent glycoside hydrolase Family 7 enzymes studied previously. Putative subsites -4, -3, +3, and +4 exist in H. jecorina cellobiohydrolase, along with putative subsites -4, -3, and +3 in T. fusca endoglucanase, but they are less important than subsites -2, -1, +1, and +2. In general, binding adds 3-7 kcal/mol to ligand intramolecular energies because of twisting of scissile glycosidic bonds. Distortion of beta-glucosyl residues to the (2)S(O) conformation by binding in subsite -1 adds approximately 7 kcal/mol to substrate intramolecular energies.

Automated docking to explore subsite binding by glycoside hydrolase family 6 cellobiohydrolases and endoglucanases. Publishing Authors By Initials

B Mertz,AD Hill,C Mulakala,PJ Reilly,B Mertz,AD Hill,C Mulakala,PJ Reilly,

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Automated docking to explore subsite binding by glycoside hydrolase family 6 cellobiohydrolases and endoglucanases. Journal Published:

PUBLICATION TYPE: Research Support, U.S. Gov't,

Journal: Biopolymers

VOLUME: 87

Page Numbers: 249-60

Journal Abbreviation: Biopolymers

ISSN: 0006-3525

DAY: 1

MONTH: Nov

YEAR: 2007

Automated docking to explore subsite binding by glycoside hydrolase family 6 cellobiohydrolases and endoglucanases. Information

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LANGUAGE: eng

NlmUniqueID: 372525

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Grant and Affiliation Information for Automated docking to explore subsite binding by glycoside hydrolase family 6 cellobiohydrolases and endoglucanases.

AFFILIATION: Department of Chemical and Biological Engineering, Iowa State University, Ames, IA 50011, USA.

Country: United States

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MEDLINETA: Biopolymers

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