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Dynamics and hydration explain failed functional transformation in dehalogenase design
J. Sykora, J. Brezovsky, T. Koudelakova, M. Lahoda, A. Fortova, T. Chernovets, R. Chaloupkova, V. Stepankova, Z. Prokop, IK. Smatanova, M. Hof, J. Damborsky,
Language English Country United States
Document type Journal Article, Research Support, Non-U.S. Gov't
NLK
ProQuest Central
from 2005-06-01 to 1 year ago
Medline Complete (EBSCOhost)
from 2005-06-01 to 2015-12-31
Health & Medicine (ProQuest)
from 2005-06-01 to 1 year ago
PubMed
24727901
DOI
10.1038/nchembio.1502
Knihovny.cz E-resources
- MeSH
- Hydrocarbons, Brominated chemistry MeSH
- Spectrometry, Fluorescence MeSH
- Hydrolases chemistry genetics MeSH
- Catalytic Domain MeSH
- Catalysis MeSH
- Protein Conformation MeSH
- Crystallography, X-Ray MeSH
- Molecular Sequence Data MeSH
- Mutagenesis, Site-Directed MeSH
- Protein Engineering * MeSH
- Amino Acid Sequence MeSH
- Molecular Dynamics Simulation * MeSH
- Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization MeSH
- Stereoisomerism MeSH
- Water chemistry MeSH
- Publication type
- Journal Article MeSH
- Research Support, Non-U.S. Gov't MeSH
We emphasize the importance of dynamics and hydration for enzymatic catalysis and protein design by transplanting the active site from a haloalkane dehalogenase with high enantioselectivity to nonselective dehalogenase. Protein crystallography confirms that the active site geometry of the redesigned dehalogenase matches that of the target, but its enantioselectivity remains low. Time-dependent fluorescence shifts and computer simulations revealed that dynamics and hydration at the tunnel mouth differ substantially between the redesigned and target dehalogenase.
References provided by Crossref.org
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- $a Sykora, Jan $u 1] J. Heyrovsky Institute of Physical Chemistry of the ASCR, v.v.i., Academy of Sciences of the Czech Republic, Prague, Czech Republic. [2].
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- $a We emphasize the importance of dynamics and hydration for enzymatic catalysis and protein design by transplanting the active site from a haloalkane dehalogenase with high enantioselectivity to nonselective dehalogenase. Protein crystallography confirms that the active site geometry of the redesigned dehalogenase matches that of the target, but its enantioselectivity remains low. Time-dependent fluorescence shifts and computer simulations revealed that dynamics and hydration at the tunnel mouth differ substantially between the redesigned and target dehalogenase.
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- $a Brezovsky, Jan $u 1] Loschmidt Laboratories, Department of Experimental Biology and Research Centre for Toxic Compounds in the Environment (RECETOX), Faculty of Science, Masaryk University, Brno, Czech Republic. [2].
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- $a Koudelakova, Tana $u 1] Loschmidt Laboratories, Department of Experimental Biology and Research Centre for Toxic Compounds in the Environment (RECETOX), Faculty of Science, Masaryk University, Brno, Czech Republic. [2].
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- $a Lahoda, Maryna $u 1] Faculty of Science, University of South Bohemia in Ceske Budejovice, Ceske Budejovice, Czech Republic. [2] Institute of Nanobiology and Structural Biology ASCR, v.v.i., Nove Hrady, Czech Republic.
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- $a Prokop, Zbynek $u 1] Loschmidt Laboratories, Department of Experimental Biology and Research Centre for Toxic Compounds in the Environment (RECETOX), Faculty of Science, Masaryk University, Brno, Czech Republic. [2] International Clinical Research Center, St. Anne's University Hospital Brno, Brno, Czech Republic.
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- $a Smatanova, Ivana Kuta $u 1] Faculty of Science, University of South Bohemia in Ceske Budejovice, Ceske Budejovice, Czech Republic. [2] Institute of Nanobiology and Structural Biology ASCR, v.v.i., Nove Hrady, Czech Republic.
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- $a Damborsky, Jiri $u 1] Loschmidt Laboratories, Department of Experimental Biology and Research Centre for Toxic Compounds in the Environment (RECETOX), Faculty of Science, Masaryk University, Brno, Czech Republic. [2] International Clinical Research Center, St. Anne's University Hospital Brno, Brno, Czech Republic.
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