Molecular dynamics of CYP2D6 polymorphisms in the absence and presence of a mechanism-based inactivator reveals changes in local flexibility and dominant substrate access channels

PLoS ONE

Volumn 9, Issue 10, 2014, Pages

  De Waal, Parker W ^b   Sunden, Kyle F ^a   Furge, Laura Lowe ^a  

^a KALAMAZOO COLLEGE   (United States)

^b VAN ANDEL RESEARCH INSTITUTE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CYTOCHROME P450 2D6; ENZYME INHIBITOR; IMIDAZOLE DERIVATIVE; LIGAND; MUTANT PROTEIN; PYRIMIDINE DERIVATIVE; SCH 66712;

ALLELE; ARTICLE; CRYSTAL STRUCTURE; ENZYME ACTIVITY; ENZYME CONFORMATION; ENZYME INACTIVATION; ENZYME POLYMORPHISM; ENZYME SUBSTRATE COMPLEX; GENE MUTATION; LIGAND BINDING; MATHEMATICAL COMPUTING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PHENOTYPE; PROTEIN BINDING; PROTEIN FOLDING; PROTEIN INTERACTION; PROTEIN METABOLISM; PROTEIN STABILITY; CHEMISTRY; DRUG EFFECTS; ENZYME SPECIFICITY; GENETIC POLYMORPHISM; GENETICS; METABOLISM; THERMODYNAMICS; TIME FACTOR; X RAY CRYSTALLOGRAPHY;

ALLELES; CRYSTALLOGRAPHY, X-RAY; CYTOCHROME P-450 CYP2D6; IMIDAZOLES; LIGANDS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; MUTANT PROTEINS; POLYMORPHISM, GENETIC; PYRIMIDINES; SUBSTRATE SPECIFICITY; THERMODYNAMICS; TIME FACTORS;

EID: 84907708162     PISSN: None     EISSN: 19326203     Source Type: Journal    
DOI: 10.1371/journal.pone.0108607     Document Type: Article

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