Hybrid QM/MM and DFT investigations of the catalytic mechanism and inhibition of the dinuclear zinc metallo-β-lactamase CcrA from Bacteroides fragilis

Journal of the American Chemical Society

Volumn 127, Issue 12, 2005, Pages 4232-4241

  Park, Hwangseo ^a   Brothers, Edward N ^a   Merz Jr , Kenneth M ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CARBOXYLIC ACIDS; CATALYSIS; CATALYST ACTIVITY; COMPUTER SIMULATION; COORDINATION REACTIONS; MOLECULAR DYNAMICS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; ZINC;

BACTEROIDES FRAGILIS; DISPLACEMENT REACTION; LIGAND EXCHANGE REACTION; REACTION INTERMEDIATES;

ENZYME INHIBITION;

AMIDE; AMINOCARBONYL DERIVATIVE; ASPARAGINE; BACTERIAL ENZYME; BETA LACTAM; BETA LACTAMASE; CARBONYL DERIVATIVE; CARBOXYLIC ACID; DIZINC METALLO BETA LACTAMASE CCRA; HYDROXIDE; LIGAND; LYSINE; NITROCEFIN; NITROGEN; THIOL DERIVATIVE; TIMONACIC; UNCLASSIFIED DRUG; ZINC; ZINC ION;

ANTIBIOTIC RESISTANCE; ARTICLE; BACTEROIDES FRAGILIS; BINDING KINETICS; CATALYSIS; CHEMICAL BOND; CHEMICAL REACTION; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTRIC POTENTIAL; ENERGY TRANSFER; ENZYME ACTIVATION; ENZYME ACTIVE SITE; ENZYME ACTIVITY; ENZYME INHIBITION; ENZYME MECHANISM; ENZYME STRUCTURE; ENZYME SUBSTRATE; HYBRID; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MODEL; NONHUMAN; POLARIZATION; PROTEIN EXPRESSION; PROTEIN STABILITY; PROTON TRANSPORT; SIMULATION; STRUCTURE ANALYSIS;

BACTERIAL PROTEINS; BACTEROIDES FRAGILIS; BETA-LACTAMASES; CARBOXYLIC ACIDS; CATALYSIS; CEPHALOSPORINS; COMPUTER SIMULATION; ENZYME ACTIVATION; ENZYME INHIBITORS; METALLOPROTEINS; MODELS, MOLECULAR; PROTONS; QUANTUM THEORY; THERMODYNAMICS; THIAZOLES; ZINC;

EID: 16244384181     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja042607b     Document Type: Article

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