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Dynamics and hydration explain failed functional transformation in dehalogenase design

Sykora, Jan
Author Sykora, Jan ] J. Heyrovsky Institute of Physical Chemistry of the ASCR, v.v.i., Academy of Sciences of the Czech Republic, Prague, Czech Republic. [2]
Brezovsky, Jan
Author Brezovsky, Jan ] 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]
Koudelakova, Tana
Author Koudelakova, Tana ORCID ] 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]
Lahoda, Maryna
Author Lahoda, Maryna ] 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
Fortova, Andrea
Author Fortova, Andrea Loschmidt Laboratories, Department of Experimental Biology and Research Centre for Toxic Compounds in the Environment (RECETOX), Faculty of Science, Masaryk University, Brno, Czech Republic
Chernovets, Tatsiana
Author Chernovets, Tatsiana J. Heyrovsky Institute of Physical Chemistry of the ASCR, v.v.i., Academy of Sciences of the Czech Republic, Prague, Czech Republic
Chaloupkova, Radka
Author Chaloupkova, Radka Loschmidt Laboratories, Department of Experimental Biology and Research Centre for Toxic Compounds in the Environment (RECETOX), Faculty of Science, Masaryk University, Brno, Czech Republic
Stepankova, Veronika
Author Stepankova, Veronika Loschmidt Laboratories, Department of Experimental Biology and Research Centre for Toxic Compounds in the Environment (RECETOX), Faculty of Science, Masaryk University, Brno, Czech Republic
Prokop, Zbynek
Author Prokop, Zbynek ] 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
Smatanova, Ivana Kuta
Author Smatanova, Ivana Kuta ] 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
Hof, Martin
Author Hof, Martin J. Heyrovsky Institute of Physical Chemistry of the ASCR, v.v.i., Academy of Sciences of the Czech Republic, Prague, Czech Republic
Damborsky, Jiri
Author Damborsky, Jiri ] 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

Nature chemical biology. 2014 Jun ; 10 (6) : 428-30. [epub] 20140413

Nat Chem Biol
ISSN 1552-4469 | 1552-4450
Source

Language English Country United States Media print-electronic

Document type Journal Article, Research Support, Non-U.S. Gov't

Persistent link https://www.medvik.cz/link/pmid24727901

PubMed 24727901
DOI 10.1038/nchembio.1502
PII: 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
Names of Substances
Hydrocarbons, Brominated MeSH
haloalkane dehalogenase MeSH Browser
Hydrolases MeSH
Water 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.

] 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

] J Heyrovsky Institute of Physical Chemistry of the ASCR v v i Academy of Sciences of the Czech Republic Prague Czech Republic [2]

] Loschmidt Laboratories Department of Experimental Biology and Research Centre for Toxic Compounds in the Environment Faculty of Science Masaryk University Brno Czech Republic [2]

] Loschmidt Laboratories Department of Experimental Biology and Research Centre for Toxic Compounds in the Environment Faculty of Science Masaryk University Brno Czech Republic [2] International Clinical Research Center St Anne's University Hospital Brno Brno Czech Republic

J Heyrovsky Institute of Physical Chemistry of the ASCR v v i Academy of Sciences of the Czech Republic Prague Czech Republic

Loschmidt Laboratories Department of Experimental Biology and Research Centre for Toxic Compounds in the Environment Faculty of Science Masaryk University Brno Czech Republic

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