The coordination of the catalytic zinc ion in alcohol dehydrogenase studied by combined quantum-chemical and molecular mechanics calculations

Journal of Computer-Aided Molecular Design

Volumn 10, Issue 2, 1996, Pages 153-164

  Ryde, Ulf ^a  

^a CHEMICAL CENTER   (Sweden)

Author keywords

Five coordination; Geometry imposed by enzyme; Geometry optimisation; Protein strain; Reaction mechanism

Indexed keywords

BINDING SITES; CALCULATIONS; ENZYMES; GEOMETRY; IONS; MOLECULAR MECHANICS; MOLECULAR MODELING; MOLECULES; QUANTUM CHEMISTRY; REACTION INTERMEDIATES;

ACTIVE SITE; ALCOHOL DEHYDROGENASE; COORDINATION SPHERE; FIVE-COORDINATION; GEOMETRY IMPOSED BY ENZYME; GEOMETRY OPTIMIZATION; PROTEIN STRAIN; QUANTUM CHEMICAL; REACTION MECHANISM; ZINC IONS;

LIGANDS;

ALCOHOL DEHYDROGENASE; LIGAND; ZINC;

AMINO ACID SEQUENCE; ARTICLE; BINDING SITE; CALORIMETRY; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER PROGRAM; METABOLISM; MOLECULAR GENETICS; PROTEIN CONFORMATION; QUANTUM THEORY;

ALCOHOL DEHYDROGENASE; AMINO ACID SEQUENCE; BINDING SITES; CALORIMETRY; LIGANDS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR SEQUENCE DATA; PROTEIN CONFORMATION; QUANTUM THEORY; SOFTWARE; ZINC;

EID: 0030124161     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF00402823     Document Type: Article

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