BIP! Finder - Rationalizing perhydrolase activity of aryl-esterase and subtilisin Carlsberg mutants by molecular dynamics simulations of the second tetrahedral intermediate state

2009 • Rationalizing perhydrolase activity of aryl-esterase and subtilisin Carlsberg mutants by molecular dynamics simulations of the second tetrahedral intermediate state

Authors: Wook Lee, Ljubica Vojcic, Dragana Despotovic, Radivoje Prodanovic, Karl-Heinz Maurer, Ulrich Schwaneberg, Martin Zacharias

Venue: Theoretical Chemistry Accounts

Type: Publication

Abstract: The perhydrolysis reaction in hydrolases is an important example of catalytic promiscuity and has many potential industrial applications. The mechanisms of perhydrolase activity of a subtilisin Carlsberg mutant and of an aryl-esterase mutant have been investigated using classical molecular dynamics simulations of the second tetrahedral intermediate (TI) state. The simulations demonstrated that hydrogen bonding between the second TI of the perhydrolysis reaction is possible in the mutants but not wild type. The stabilization by hydrogen bonds wa... (read more)

Topics: Stereochemistry Crystallography

DOI: 10.1007/s00214-009-0611-3

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