Angewandte
Chemie
DOI: 10.1002/anie.201001753
Enantioselectivity
Enantioselectivity of Haloalkane Dehalogenases and its Modulation by
Surface Loop Engineering**
Zbynek Prokop, Yukari Sato, Jan Brezovsky, Tomas Mozga, Radka Chaloupkova,
Tana Koudelakova, Petr Jerabek, Veronika Stepankova, Ryo Natsume, Jan G. E. van Leeuwen,
Dick B. Janssen, Jan Florian, Yuji Nagata, Toshiya Senda, and Jiri Damborsky*
Dedicated to Dr. Alfred Bader on the occasion of his 85th birthday
group of enzymes that is explored for enantioselectivity is
Enzymes are widely used for the synthesis of pharmaceuticals,
agrochemicals, and food additives because they can catalyze
enantioselective transformations.[1] Understanding the molec-
ular basis of enzyme–substrate interactions that contribute to
enantioselectivity is important for constructing selective
enzymes by protein engineering.[2] Up to now, emphasis has
been on reactions such as lipase- or esterase-based kinetic
resolutions,[2d,3] as well as lyase-, aminotransferase- and
ketoreductase-mediated conversions.[1a,4] An emerging
dehalogenases. Haloalkane dehalogenases can convert a
broad range of halogenated aliphatic substrates to their
corresponding alcohols by an SN2 mechanism (Scheme 1),[5]
and because of the simplicity of the reaction represent a good
model system to study the structural basis of reactivity[6] and
enantioselectivity.
[*] Dr. Z. Prokop,[+] J. Brezovsky,[+] T. Mozga, Dr. R. Chaloupkova,
T. Koudelakova, P. Jerabek, V. Stepankova, Prof. J. Damborsky
Loschmidt Laboratories, Department of Experimental Biology and
Centre for Toxic Compounds in the Environment
Faculty of Science, Masaryk University
Kamenice 5/A13, 625 00 Brno (Czech Republic)
Fax. (+420)5-4949-2556
E-mail: jiri@chemi.muni.cz
Scheme 1. Reaction mechanism of haloalkane dehalogenases with a-
bromoesters and b-bromoalkanes. Enz-COOÀ: active site Asp.
Dr. Y. Sato,[+] Dr. Y. Nagata
Department of Life Sciences, Graduate School of Life Sciences,
Tohoku University, Sendai (Japan)
Dr. Y. Sato,[+] Dr. R. Natsume
However, only a weak enantioselectivity (enantiomeric
ratio, E value < 9)[7] has been reported with haloesters and
1,2- and 1,3-dihaloalkanes for the haloalkane dehalogenases
from Xanthobacter autotrophicus (DhlA)[8] and Rhodococcus
rhodochrous NCIMB13064 (DhaA).[9] To further understand
the enantioselectivity of these enzymes, we explored several
dehalogenases for which the X-ray structure is available. This
includes DhaA, LinB from Sphingobium japonicum UT26,[10]
and DbjA from Bradyrhizobium japonicum USDA110.[11]
Kinetic resolution of an expanded set of racemic substrates
was analyzed with recombinant proteins, and it revealed that
DhaA, LinB, and DbjA possess excellent enantioselectivity
for a-bromoesters (Table 1). Furthermore, DbjA showed high
enantioselectivity with two b-bromoalkanes.
Japan Biological Informatics Consortium, Tokyo (Japan)
J. G. E. van Leeuwen, Prof. D. B. Janssen
Department of Biochemistry, University of Groningen
(The Netherlands)
Dr. J. Florian
Department of Chemistry, Loyola University Chicago (USA)
Dr. T. Senda
Biomedicinal Information Research Center, National Institute of
Advanced Industrial Science and Technology, Tokyo (Japan)
[+] These authors contributed equally to this work.
[**] Z.P. acknowledges EMBO for financial support of his stay at the
University of Groningen. Financial support is gratefully acknowl-
edged from: the Ministry of Education, Youth, and Sports of the
Czech Republic (grants LC06010 to J.D. and MSM0021622412 to
Z.P.); the Grant Agency of the Czech Academy of Sciences (grant
no. IAA401630901 to J.B.); the Grants-in-Aid from Ministry of
Education, Culture, Sports, Science, and Technology, Japan and the
Ministry of Agriculture, Forestry, and Fisheries, Japan (Y.N.); and
the New Energy and Industrial Technology Development Organ-
ization (NEDO) of Japan (T.S.). Access to the METACentrum
supercomputing facilities is highly appreciated (MSM6383917201).
We thank Prof. Uwe Bornscheuer from the University of Greifswald
for critical reading of this manuscript.
The steady-state kinetics of DbjA determined with (R)-
and (S)-2-bromopentane showed
a large difference in
Michaelis constants Km (24 and 570 mm, respectively) and
similar catalytic constants kcat (0.36 and 0.27 sÀ1), which
indicates that enantioselectivity in this case is mainly the
result of substrate binding. The high enantioselectivity of
DbjA allowed use of the enzyme for kinetic resolution of 2-
bromopentane on a preparative scale. Incubation of racemic
substrate (7 g) in a 4:1 mixture of Tris buffer (24 L, 50 mm,
pH 8.2) and dimethyl sulfoxide with DbjA enzyme (240 mg as
extract of Escherichia coli cells) at room temperature gave
complete conversion of the R enantiomer (> 99% ee) after
Supporting information for this article is available on the WWW
Angew. Chem. Int. Ed. 2010, 49, 6111 –6115
ꢀ 2010 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
6111