Ab initio QM/MM study of class A β-lactamase acylation: Dual participation of Glu166 and Lys73 in a concerted base promotion of Ser70

Journal of the American Chemical Society

Volumn 127, Issue 44, 2005, Pages 15397-15407

  Meroueh, Samy O ^a   Fisher, Jed F ^a   Schlegel, H Bernhard ^b   Mobashery, Shahriar ^a  

^a UNIVERSITY OF NOTRE DAME   (United States)

^b WAYNE STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIBIOTICS; BACTERIA; COMPUTER SIMULATION; ENZYME KINETICS; ENZYMES; MOLECULAR DYNAMICS; MUTAGENESIS; POTENTIAL ENERGY; PROTONS; SUBSTRATES; THREE DIMENSIONAL; WATER;

Β-LACTAMASE; HYDROLYTIC DEACYLATION; SERINE; SUBSTRATE BINDING;

ACYLATION;

BETA LACTAM ANTIBIOTIC; BETA LACTAMASE; GLUTAMIC ACID; LYSINE; SERINE;

AB INITIO CALCULATION; ACYLATION; ANTIBIOTIC RESISTANCE; ARTICLE; DEACYLATION; DRUG MECHANISM; ENERGY; GRAM NEGATIVE BACTERIUM; MOLECULAR DYNAMICS; QUANTUM MECHANICS;

ACYLATION; BETA-LACTAMASES; GLUTAMIC ACID; LYSINE; MODELS, MOLECULAR; PENICILLANIC ACID; SERINE; THERMODYNAMICS;

EID: 27644522933     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja051592u     Document Type: Article

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