Critical role of substrate conformational change in the proton transfer process catalyzed by 4-oxalocrotonate tautomerase

Journal of the American Chemical Society

Volumn 131, Issue 7, 2009, Pages 2687-2698

  Ruiz Pernía, J Javier ^a   Garcia Viloca, Mireia ^b   Bhattacharyya, Sudeep ^c,d   Gao, Jiali ^c   Truhlar, Donald G ^c   Tuñón, Iñaki ^a  

^a UNIVERSITY OF VALENCIA   (Spain)

^b UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^c University of Minnesota   (United States)

^d UNIVERSITY OF WISCONSIN EAU CLAIRE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

A-CARBON; CHEMICAL PROCESS; CONFORMATIONAL CHANGE; DENSITY FUNCTIONAL; ELECTRON DISTRIBUTIONS; INTERMEDIATE STATE; NITROGEN ATOM; OXALOCROTONATE TAUTOMERASE; PRIMARY ZONES; PROTON TRANSFER PROCESS; PROTONATED; QUANTUM MECHANICAL AND MOLECULAR MECHANICAL METHODS; QUANTUM SUBSYSTEMS; REACTION COORDINATES; REACTION PROGRESS; TRANSITION STATE; TRANSMISSION COEFFICIENTS; VARIATIONAL TRANSITION STATE THEORY; VIBRATIONAL MOTIONS;

ATOMS; CONFORMATIONS; ELECTRON TRANSITIONS; ELECTRONIC STATES; ISOMERIZATION; ISOMERS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RATE CONSTANTS; SUBSTRATES;

PROTON TRANSFER;

4 OXALOCROTONATE TAUTOMERASE; ENZYME; UNCLASSIFIED DRUG; 4-OXALOCROTONATE TAUTOMERASE; CROTONIC ACID DERIVATIVE; ISOMERASE; PROTON;

ARTICLE; CATALYSIS; CONFORMATIONAL TRANSITION; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENZYME ACTIVE SITE; ENZYME CONFORMATION; ENZYME SUBSTRATE; ISOMERIZATION; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PROTON TRANSPORT; QUANTUM MECHANICS; STRUCTURE ANALYSIS; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; HYDROGEN BOND; ISOMERISM; METABOLISM; QUANTUM THEORY; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

CATALYSIS; CATALYTIC DOMAIN; CROTONATES; CRYSTALLOGRAPHY, X-RAY; HYDROGEN BONDING; ISOMERASES; ISOMERISM; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROTONS; QUANTUM THEORY; THERMODYNAMICS;

EID: 67849085413     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja8087423     Document Type: Article

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