Pathways and Mechanisms for Product Release in the Engineered Haloalkane Dehalogenases Explored Using Classical and Random Acceleration Molecular Dynamics Simulations

Journal of Molecular Biology

Volumn 392, Issue 5, 2009, Pages 1339-1356

  Klvana, Martin ^a   Pavlova, Martina ^a   Koudelakova, Tana ^a   Chaloupkova, Radka ^a   Dvorak, Pavel ^a   Prokop, Zbynek ^a   Stsiapanava, Alena ^b   Kuty, Michal ^b,c   Kuta Smatanova, Ivana ^b,c   Dohnalek, Jan ^d   Kulhanek, Petr ^a   Wade, Rebecca C ^e   Damborsky, Jiri ^a  

^a MASARYK UNIVERSITY   (Czech Republic)

^b UNIVERSITY OF SOUTH BOHEMIA   (Czech Republic)

^c INSTITUTE OF MATHEMATICS   (Czech Republic)

^d INSTITUTE OF MACROMOLECULAR CHEMISTRY   (Czech Republic)

^e EML Research   (Germany)

Author keywords

haloalkane dehalogenase; product release; random acceleration molecular dynamics; tunnel; water exchange

Indexed keywords

2,3 DICHLOROPROPANE 1 OL; ALCOHOL; AROMATIC COMPOUND; BACTERIAL PROTEIN; CHLORIDE ION; HYDROGEN; MUTANT PROTEIN; UNCLASSIFIED DRUG; WATER;

ARTICLE; CATALYSIS; CONTROLLED STUDY; ENZYME ACTIVE SITE; ENZYME ANALYSIS; ENZYME ENGINEERING; ENZYME MECHANISM; ENZYME MODIFICATION; ENZYME RELEASE; ENZYME SUBSTRATE COMPLEX; HALOGENATION; HYDROGEN BOND; MOLECULAR DYNAMICS; MUTATIONAL ANALYSIS; NONHUMAN; PRIORITY JOURNAL; PROTEIN TRANSPORT; SIGNAL TRANSDUCTION; X RAY CRYSTALLOGRAPHY;

ALCOHOLS; ANIMALS; CHLORIDES; HYDROLASES; KINETICS; MODELS, CHEMICAL; MODELS, MOLECULAR; MUTAGENESIS, SITE-DIRECTED; PROPANE; PROTEIN STRUCTURE, TERTIARY; RECOMBINANT PROTEINS; WATER;

EID: 70249083714     PISSN: 00222836     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmb.2009.06.076     Document Type: Article

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