Using a homology model of cytochrome P450 2D6 to predict substrate site of metabolism

Journal of Computer-Aided Molecular Design

Volumn 24, Issue 3, 2010, Pages 237-256

  Unwalla, Rayomand J ^a,b   Cross, Jason B ^a,c   Salaniwal, Sumeet ^a,d   Shilling, Adam D ^a   Leung, Louis ^a   Kao, John ^a   Humblet, Christine ^a  

^a PFIZER INC   (United States)

^b PFIZER GLOBAL RESEARCH AND DEVELOPMENT   (United States)

^c CUBIST PHARMACEUTICALS INC   (United States)

^d ACCELRYS INC   (United States)

Author keywords

CYP2D6; Cytochrome P450s; Homology modeling; Molecular docking

Indexed keywords

BINDING ENERGY; BINDING SITES; FORECASTING; LIGANDS; METABOLISM; PHYSIOLOGY; VAN DER WAALS FORCES;

BINDING MODES; CONFORMATIONAL CHANGE; CYP2D6; CYTOCHROME P450S; CYTOCHROMES P450; DOCKING STUDIES; HOMOLOGY MODELING; LIGAND-FREE; MOLECULAR DOCKING; X-RAY STRUCTURE;

SUBSTRATES;

1 (2 METHOXYPHENYL)ISOPROPYLAMINE; 3,4 METHYLENEDIOXYMETHAMPHETAMINE; AMPHETAMINE DERIVATIVE; AZELASTINE; BUFURALOL; CARTEOLOL; CODEINE; CYTOCHROME P450 2D6; DEBRISOQUINE; DEXTROMETHORPHAN; DRUG METABOLITE; FLUOXETINE; HYDROXYL GROUP; METOPROLOL; MEXILETINE; MIANSERIN; PROGESTERONE; SPIROSULFONAMIDE; SULFONAMIDE; TOLTERODINE; UNCLASSIFIED DRUG; VENLAFAXINE;

ALGORITHM; AMINO ACID SEQUENCE; AMINO ACID SUBSTITUTION; ARTICLE; BETA SHEET; BINDING AFFINITY; BINDING SITE; CONFORMATIONAL TRANSITION; CRYSTAL STRUCTURE; DEMETHYLATION; DRUG HYDROXYLATION; DRUG METABOLISM; ENZYME ACTIVE SITE; ENZYME STRUCTURE; ENZYME SUBSTRATE; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR INTERACTION; MOLECULAR MODEL; MOLECULAR WEIGHT; POINT MUTATION; PRIORITY JOURNAL; SEQUENCE ALIGNMENT; SITE DIRECTED MUTAGENESIS; CHEMICAL MODEL; CHEMISTRY; DRUG EFFECT; ENZYME SPECIFICITY; HUMAN; METABOLISM; MOLECULAR DYNAMICS; MOLECULAR GENETICS; PROTEIN BINDING; PROTEIN CONFORMATION; X RAY CRYSTALLOGRAPHY;

AMINO ACID SEQUENCE; BINDING SITES; CRYSTALLOGRAPHY, X-RAY; CYTOCHROME P-450 CYP2D6; HUMANS; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; MOLECULAR SEQUENCE DATA; PROTEIN BINDING; PROTEIN CONFORMATION; SUBSTRATE SPECIFICITY;

EID: 77954895253     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-010-9336-6     Document Type: Article

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