Comparative binding energy analysis of haloalkane dehalogenase substrates: Modelling of enzyme-substrate complexes by molecular docking and quantum mechanical calculations

Journal of Computer-Aided Molecular Design

Volumn 17, Issue 5-6, 2003, Pages 299-311

  Kmuníček, Jan ^a   Boháč, Michal ^a   Luengo, Santos ^b   Gago, Federico ^b   Wade, Rebecca C ^c,d   Damborský, Jiří ^a  

^a MASARYK UNIVERSITY   (Czech Republic)

^b UNIVERSITY OF ALCALÁ   (Spain)

^c European Media Laboratory   (Germany)

^d EUROPEAN MOLECULAR BIOLOGY LABORATORY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; ENZYMES; MOLECULAR MODELING; QUANTUM THEORY;

3D STRUCTURE; ACTIVE SITE; BINDING ENERGY ANALYSIS; DEHALOGENASE; ENZYME-SUBSTRATE COMPLEXES; HALOALKANES; MOLECULAR DOCKING; QUANTUM-MECHANICAL CALCULATION; STRUCTURE-ACTIVITY RELATIONSHIPS; SUBSTRATE MODEL;

SUBSTRATES;

ALKANE DERIVATIVE; BUTANE; DICHLOROETHANE; HALOGEN; HEXANE; HYDROLASE; MUTANT PROTEIN; PROPANE;

ARTICLE; AUTOMATION; BINDING AFFINITY; CALCULATION; CONTROLLED STUDY; DATA BASE; DEHALOGENATION; DISSOCIATION CONSTANT; ENZYME ACTIVE SITE; ENZYME ANALYSIS; ENZYME BINDING; ENZYME CONFORMATION; ENZYME ENGINEERING; ENZYME SPECIFICITY; ENZYME STRUCTURE; ENZYME SUBSTRATE; ENZYME SUBSTRATE COMPLEX; EXPERIMENTAL MODEL; PREDICTION; PRIORITY JOURNAL; QUALITATIVE ANALYSIS; QUANTUM MECHANICS; STRUCTURE ACTIVITY RELATION; THREE DIMENSIONAL IMAGING; XANTHOBACTER;

EID: 0242522310     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1026159215220     Document Type: Article

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