Detail publikace

Evolutionary Analysis is a Powerful Complement to Energy Calculations Allowing Entropy-Driven Stabilization

BEERENS, K. MAZURENKO, S. KUNKA, A. MARQUES, S. HANSEN, N. MUSIL, M. CHALOUPKOVÁ, R. WATERMAN, J. BREZOVSKÝ, J. BEDNÁŘ, D. PROKOP, Z. DAMBORSKÝ, J.

Originální název

Evolutionary Analysis is a Powerful Complement to Energy Calculations Allowing Entropy-Driven Stabilization

Typ

článek v časopise ve Web of Science, Jimp

Jazyk

angličtina

Originální abstrakt

Stability is one of the most important characteristics of proteins employed as biocatalysts, biotherapeutics and biomaterials, and the role of computational approaches in modifying protein stability is rapidly expanding. We have recently identified stabilizing mutations in haloalkane dehalogenase DhaA using phylogenetic analysis, but were not able to reproduce the effects of these mutations using force-field calculations. Here we test four different hypotheses to explain the molecular basis of stabilization using structural, biochemical, biophysical and computational analyses. We demonstrate that protein stabilization by these evolution-based mutations is entropy-driven, in contrast to the enthalpy-driven stabilization by mutations derived from force-field calculations. These results suggest that phylogenetic analysis should always be used to complement energetic calculations in protein stabilization endeavors. Furthermore, the insights gained in this work can stimulate the development of new theoretical approaches for the prediction of entropic contributions to protein stability.

Klíčová slova

stability, proteins, dehalogenase, entropy

Autoři

BEERENS, K.; MAZURENKO, S.; KUNKA, A.; MARQUES, S.; HANSEN, N.; MUSIL, M.; CHALOUPKOVÁ, R.; WATERMAN, J.; BREZOVSKÝ, J.; BEDNÁŘ, D.; PROKOP, Z.; DAMBORSKÝ, J.

Vydáno

31. 8. 2018

ISSN

2155-5435

Periodikum

ACS Catalysis

Ročník

2018

Číslo

8

Stát

Spojené státy americké

Strany od

9420

Strany do

9428

Strany počet

9

URL

https://loschmidt.chemi.muni.cz/peg/wp-content/uploads/2018/09/acscatal18b.pdf

BibTex

@article{BUT154996,
  author="BEERENS, K. and MAZURENKO, S. and KUNKA, A. and MARQUES, S. and HANSEN, N. and MUSIL, M. and CHALOUPKOVÁ, R. and WATERMAN, J. and BREZOVSKÝ, J. and BEDNÁŘ, D. and PROKOP, Z. and DAMBORSKÝ, J.",
  title="Evolutionary Analysis is a Powerful Complement to Energy Calculations Allowing Entropy-Driven Stabilization",
  journal="ACS Catalysis",
  year="2018",
  volume="2018",
  number="8",
  pages="9420--9428",
  doi="10.1021/acscatal.8b01677",
  issn="2155-5435",
  url="https://loschmidt.chemi.muni.cz/peg/wp-content/uploads/2018/09/acscatal18b.pdf"
}