Rapid estimation of catalytic efficiency by cumulative atomic multipole moments: application to ketosteroid isomerase mutants

Wiktor L Beker, Marc W. Van der Kamp*, Adrian J. Mulholland, W. Andrzej Sokalski

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

5 Citations (Scopus)
290 Downloads (Pure)

Abstract

We propose a simple atomic multipole electrostatic model to rapidly evaluate the effects of mutation on enzyme activity and test its performance on wild-type and mutant ketosteroid isomerase. The predictions of our atomic multipole model are similar to those obtained with symmetry-adapted perturbation theory at a fraction of the computational cost. We further show that this approach is relatively insensitive to the precise amino acid side chain conformation in mutants and may thus be useful in computational enzyme (re)design.

Original languageEnglish
Pages (from-to)945-955
Number of pages11
JournalJournal of Chemical Theory and Computation
Volume13
Issue number2
Early online date19 Jan 2017
DOIs
Publication statusPublished - 14 Feb 2017

Structured keywords

  • Bristol BioDesign Institute
  • BrisSynBio

Keywords

  • enzyme catalysis
  • ketosteroid isomerase
  • cumulative atomic multipole moments
  • electrostatic catalysis

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