Ab initio QM/MM studies of the phosphoryl transfer reaction catalyzed by PEP mutase suggest a dissociative metaphosphate transition state

Journal of Physical Chemistry B

Volumn 112, Issue 13, 2008, Pages 4102-4108

  Xu, Dingguo ^a   Guo, Hua ^a  

^a UNIVERSITY OF NEW MEXICO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FOOD ADDITIVES; MOLECULAR MECHANICS; TWO DIMENSIONAL;

AB INITIO; B3LYP/6 31G; INTERCONVERSION; MINIMUM ENERGY PATH (MEP); PHOSPHOENOL PYRUVATE (PEP); PHOSPHORYL TRANSFER; QUANTUM MECHANICAL AND MOLECULAR MECHANICAL (QM/MM) METHOD; QUANTUM MECHANICAL/MOLECULAR MECHANICAL (QM/MM) STUDIES; TRANSITION STATE (TS); TWO-DIMENSIONAL (2D); WILD-TYPE (WT) ENZYME;

DISSOCIATION;

3 PHOSPHONOPYRUVATE; 3-PHOSPHONOPYRUVATE; METAPHOSPHORIC ACID; MUTASE; PHOSPHOENOLPYRUVATE; PHOSPHOENOLPYRUVATE MUTASE; PHOSPHOROUS ACID; PYRUVIC ACID DERIVATIVE;

ARTICLE; BINDING SITE; CATALYSIS; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY;

BINDING SITES; CATALYSIS; MODELS, CHEMICAL; MODELS, MOLECULAR; PHOSPHOENOLPYRUVATE; PHOSPHOROUS ACIDS; PHOSPHOTRANSFERASES (PHOSPHOMUTASES); PYRUVATES; QUANTUM THEORY;

EID: 45849145443     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0776816     Document Type: Article

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