SER-HIS-ASP catalytic triad in model non-aqueous solvent environment: A computational study

Justin Kai Chi Lau, Yuen Kit CHENG*

*Corresponding author for this work

Research output: Contribution to journalJournal articlepeer-review

2 Citations (Scopus)


Emerging new properties and applications of enzymes in organic solvents and ionic liquids are unabating. By applying a combined Quantum Mechanics/Continuum Mechanics computation on a prototypical catalytic triad serine-histidine-aspartate (SER-HIS-ASP) interacting with ethanol or acetonitrile molecules, the major difference between protic and aprotic solvents in effecting transition-state stabilization has been analyzed. Moderately polar aprotic solvent acetonitrile is predicted to be unable to stabilize the transition state in replacing the role of the oxyanion-hole environment, whereas protic ethanol solvent molecules of similar polarity to acetonitrile are adequate in re-gaining the enzymatic activities.

Original languageEnglish
Pages (from-to)5797-5800
Number of pages4
JournalBioorganic and Medicinal Chemistry Letters
Issue number22
Publication statusPublished - 15 Nov 2006

Scopus Subject Areas

  • Biochemistry
  • Molecular Medicine
  • Molecular Biology
  • Pharmaceutical Science
  • Drug Discovery
  • Clinical Biochemistry
  • Organic Chemistry

User-Defined Keywords

  • Catalytic triad
  • Non-aqueous solvent
  • QM/CM


Dive into the research topics of 'SER-HIS-ASP catalytic triad in model non-aqueous solvent environment: A computational study'. Together they form a unique fingerprint.

Cite this