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. 2014 Jun;10(6):428-30.
doi: 10.1038/nchembio.1502. Epub 2014 Apr 13.

Dynamics and hydration explain failed functional transformation in dehalogenase design

Jan Sykora  1 , Jan Brezovsky  2 , Tana Koudelakova  2 , Maryna Lahoda  3 , Andrea Fortova  4 , Tatsiana Chernovets  5 , Radka Chaloupkova  4 , Veronika Stepankova  4 , Zbynek Prokop  6 , Ivana Kuta Smatanova  3 , Martin Hof  5 , Jiri Damborsky  6
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Dynamics and hydration explain failed functional transformation in dehalogenase design

Jan Sykora et al. Nat Chem Biol. 2014 Jun.

Abstract

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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