Impact of mutation on proton transfer reactions in ketosteroid isomerase: Insights from molecular dynamics simulations

Journal of the American Chemical Society

Volumn 132, Issue 21, 2010, Pages 7549-7555

  Chakravorty, Dhruva K ^a   Hammes Schiffer, Sharon ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SITE; CATALYTIC RATES; CONFORMATIONAL CHANGE; DOUBLE MUTANTS; ELECTROSTATIC INTERACTIONS; ELECTROSTATIC STABILIZATION; HYDROGEN BONDING INTERACTIONS; HYDROGEN-BONDING PATTERNS; ISOMERASES; KINETIC EXPERIMENT; MOLECULAR DYNAMICS SIMULATIONS; PROTON DONORS; PROTON TRANSFER REACTIONS; THERMAL MOTION; VALENCE BOND MODELS; VAN DER WAALS; WILD TYPES;

COMPUTER SIMULATION; ELECTROSTATICS; HYDROGEN; HYDROGEN BONDS; MOLECULAR DYNAMICS; PROTON TRANSFER; REACTION INTERMEDIATES; REACTION KINETICS; VAN DER WAALS FORCES;

RATE CONSTANTS;

ASPARTIC ACID; STEROID DELTA ISOMERASE; TYROSINE;

ARTICLE; BINDING AFFINITY; CATALYSIS; CONFORMATIONAL TRANSITION; ELECTRICITY; ENZYME ACTIVE SITE; HYDROGEN BOND; MOLECULAR DYNAMICS; MUTATION; PROTON TRANSPORT;

AMINO ACID SUBSTITUTION; ASPARTIC ACID; CATALYTIC DOMAIN; COMAMONAS TESTOSTERONI; HYDROGEN BONDING; MOLECULAR DYNAMICS SIMULATION; MUTATION; PROTEIN CONFORMATION; PROTON-MOTIVE FORCE; STATIC ELECTRICITY; STEROID ISOMERASES; TYROSINE;

EID: 77952791645     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja102714u     Document Type: Article

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