Free energy calculations give insight into the stereoselective hydroxylation of α-ionones by engineered cytochrome P450 BM3 mutants

Journal of Chemical Information and Modeling

Volumn 52, Issue 8, 2012, Pages 2139-2148

  De Beer, Stephanie B A ^a,b   Venkataraman, Harini ^a   Geerke, Daan P ^a   Oostenbrink, Chris ^a,b   Vermeulen, Nico P E ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b UNIVERSITY OF NATURAL RESOURCES AND LIFE SCIENCES   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; DISSOCIATION; HYDROXYLATION; ISOMERS; MOLECULAR DYNAMICS; STEREOSELECTIVITY;

CYTOCHROME P450 BM3; DISSOCIATION CONSTANT; FREE-ENERGY CALCULATIONS; FREE-ENERGY DIFFERENCE; PERTURBATION APPROACH; PRODUCT FORMATION; STEREOSELECTIVE HYDROXYLATIONS; TRANSITION STATE ENERGIES;

FREE ENERGY;

ALPHA IONONE; ALPHA-IONONE; BACTERIAL PROTEIN; CYTOCHROME P450; FLAVOCYTOCHROME P450 BM3 MONOXYGENASES; MUTANT PROTEIN; NORISOPRENOID; REDUCED NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE FERRIHEMOPROTEIN REDUCTASE;

ARTICLE; CHEMISTRY; ENZYME ACTIVE SITE; ENZYME SPECIFICITY; GENETICS; HYDROXYLATION; METABOLISM; MOLECULAR DYNAMICS; MUTATION; PROTEIN BINDING; PROTEIN ENGINEERING; SOLUTION AND SOLUBILITY; STEREOISOMERISM; THERMODYNAMICS;

BACTERIAL PROTEINS; CATALYTIC DOMAIN; CYTOCHROME P-450 ENZYME SYSTEM; HYDROXYLATION; MOLECULAR DYNAMICS SIMULATION; MUTANT PROTEINS; MUTATION; NADPH-FERRIHEMOPROTEIN REDUCTASE; NORISOPRENOIDS; PROTEIN BINDING; PROTEIN ENGINEERING; SOLUTIONS; STEREOISOMERISM; SUBSTRATE SPECIFICITY; THERMODYNAMICS;

EID: 84865478440     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci300243n     Document Type: Article

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