Pathways and mechanisms for product release in the engineered haloalkane dehalogenases explored using classical and random acceleration molecular dynamics simulations

0331013 - ÚMCH 2010 RIV GB eng J - Journal Article
Klvana, M. - Pavlová, M. - Koudeláková, T. - Chaloupková, R. - Dvořák, P. - Prokop, Z. - Stsiapanava, A. - Kutý, Michal - Kutá-Smatanová, Ivana - Dohnálek, Jan - Kulhánek, P. - Damborský, J.
Pathways and mechanisms for product release in the engineered haloalkane dehalogenases explored using classical and random acceleration molecular dynamics simulations.
Journal of Molecular Biology. Roč. 392, č. 5 (2009), s. 1339-1356. ISSN 0022-2836. E-ISSN 1089-8638
R&D Projects: GA MŠMT(CZ) LC06010
Institutional research plan: CEZ:AV0Z40500505; CEZ:AV0Z60870520
Keywords : haloalkane dehalogenase * product release * random acceleration molecular dynamics
Subject RIV: CD - Macromolecular Chemistry
Impact factor: 3.871, year: 2009

Eight mutants of the DhaA haloalkane dehalogenase carrying mutations at the residues lining two tunnels, previously observed by protein X-ray crystallography, were constructed and biochemically characterized. The mutants showed distinct catalytic efficiencies with the halogenated substrate 1,2,3-trichloropropane.
Permanent Link: http://hdl.handle.net/11104/0176649