Understanding the effect of magnesium ion concentration on the catalytic activity of ribonuclease H through computation: Does a third metal binding site modulate endonuclease catalysis?

Journal of the American Chemical Society

Volumn 132, Issue 39, 2010, Pages 13702-13712

  Ho, Ming Hsun ^a,d   De Vivo, Marco ^b   Dal Peraro, Matteo ^c   Klein, Michael L ^d  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

^b ISTITUTO ITALIANO DI TECNOLOGIA   (Italy)

^c EPFL   (Switzerland)

^d Temple University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SITE; ANTI-HIV; CATALYTIC ACTIVITY; CATALYTIC CENTER; CATALYTIC EFFICIENCIES; CATALYTIC SITES; CLASSICAL MOLECULAR DYNAMICS; CRYSTALLOGRAPHIC DATA; DIVALENT METAL ION; DRUG DESIGN; DYNAMIC ROLES; ENDONUCLEASES; FREE-ENERGY CALCULATIONS; HYBRID DUPLEX; IN-DEPTH UNDERSTANDING; ION CONCENTRATIONS; LIGAND COORDINATION; MD SIMULATION; METAL BINDING SITES; METAL CENTERS; METAL LIGANDS; PERSISTENT FEATURE; PHOSPHODIESTERS; REVERSE TRANSCRIPTION; RIBONUCLEASE H; RNASE H; STRUCTURAL MOTIFS;

BINDING ENERGY; CATALYSIS; CONCENTRATION (PROCESS); CONFORMATIONS; ELECTROCHEMICAL SENSORS; FREE ENERGY; LIGANDS; MAGNESIUM; METAL IONS; METALS; MOLECULAR DYNAMICS; OPTIMIZATION; RNA;

CATALYST ACTIVITY;

ENDONUCLEASE; MAGNESIUM; RIBONUCLEASE H;

ARTICLE; BINDING SITE; CALCULATION; CATALYSIS; ENZYME ACTIVITY; ENZYME STRUCTURE; HUMAN IMMUNODEFICIENCY VIRUS; METAL BINDING; MOLECULAR DYNAMICS; REVERSE TRANSCRIPTION; STRUCTURE ACTIVITY RELATION;

BINDING SITES; BIOCATALYSIS; CRYSTALLOGRAPHY, X-RAY; ENZYME ACTIVATION; IONS; LIGANDS; MAGNESIUM; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; RIBONUCLEASE H;

EID: 77957317678     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja102933y     Document Type: Article

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