Lactone size dependent reactivity in Candida antarctica lipase B: a molecular dynamics and docking study

Chembiochem. 2009 May 25;10(8):1330-4. doi: 10.1002/cbic.200900128.

Abstract

Size matters: Lactones have extensively been studied as monomers in enzymatic polymerization reactions. Large lactones showed an unexpectedly high reactivity in these reactions. A combination of docking and molecular dynamics studies have been used to explain this high reactivity in terms of productive binding due to the transoid nature of the ester bond in these substrates.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation
  • Fungal Proteins
  • Hydrogen Bonding
  • Kinetics
  • Lactones / chemistry*
  • Lipase / metabolism*
  • Thermodynamics

Substances

  • Fungal Proteins
  • Lactones
  • Lipase
  • lipase B, Candida antarctica