QM/MM analysis suggests that alkaline phosphatase (AP) and nucleotide pyrophosphatase/phosphodiesterase slightly tighten the transition state for phosphate diester hydrolysis relative to solution: Implication for catalytic promiscuity in the AP superfamily

Journal of the American Chemical Society

Volumn 134, Issue 1, 2012, Pages 229-246

  Hou, Guanhua ^a   Cui, Qiang ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SITE; ALKALINE PHOSPHATASE; CATALYTIC MECHANISMS; CATALYTIC PROPERTIES; DIESTERS; DIFFERENT SUBSTRATES; EXPERIMENTAL DATA; HYDROLYSIS REACTION; MOLECULAR MECHANISM; PHOSPHATE DIESTERS; PHOSPHOROTHIOATES; PYROPHOSPHATASES; QM/MM CALCULATIONS; SEMI-QUANTITATIVE ANALYSIS; STRUCTURAL DISTORTIONS; TRANSITION STATE; WILD TYPES;

DENSITY FUNCTIONAL THEORY; HYDROLYSIS; NUCLEOTIDES; PHOSPHATASES; ZINC;

SUBSTRATES;

ALKALINE PHOSPHATASE; NUCLEOTIDE PYROPHOSPHATASE; ORGANOPHOSPHATE; PHOSPHODIESTERASE; ZINC COMPLEX;

ARTICLE; CALCULATION; CATALYSIS; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; HYDROLYSIS; MOLECULAR BIOLOGY; PHASE TRANSITION; QUANTITATIVE ANALYSIS; SUBSTITUTION REACTION;

ALKALINE PHOSPHATASE; BIOCATALYSIS; HYDROLYSIS; MODELS, MOLECULAR; MUTATION; PHOSPHATES; PHOSPHORIC DIESTER HYDROLASES; PROTEIN CONFORMATION; PYROPHOSPHATASES; QUANTUM THEORY; SOLUTIONS; SUBSTRATE SPECIFICITY; THERMODYNAMICS; ZINC;

EID: 84855669291     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja205226d     Document Type: Article

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