Construction of 3D models of the CYP11B family as a tool to predict ligand binding characteristics

Journal of Computer-Aided Molecular Design

Volumn 21, Issue 8, 2007, Pages 455-471

  Roumen, Luc ^a   Sanders, Marijn P A ^a   Pieterse, Koen ^a   Hilbers, Peter A J ^a   Plate, Ralf ^b   Custers, Erica ^b   de Gooyer, Marcel ^b   Smits, Jos F M ^c   Beugels, Ilona ^c   Emmen, Judith ^c   Ottenheijm, Harry C J ^c   Leysen, Dirk ^c   Hermans, J J R ^c  

^a EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

^b NV ORGANON   (Netherlands)

^c MAASTRICHT UNIVERSITY   (Netherlands)

Author keywords

Aldosterone synthesis; CYP11B1; CYP11B2; Fadrazole; Homology modelling; Molecular docking; Molecular dynamics

Indexed keywords

BACTERIA; BIOCHEMISTRY; BIOSYNTHESIS; CRYSTAL STRUCTURE; ENANTIOMERS; MOLECULAR MODELING; REGIOSELECTIVITY;

3D MODELS; 3D-MODELING; ALDOSTERONE SYNTHESIS; BINDING CHARACTERISTICS; DYNAMICS SIMULATION; FADRAZOLE; HOMOLOGY MODELING; ISOFORMS; LIGAND BINDING; MOLECULAR DOCKING;

MOLECULAR DYNAMICS;

ALDOSTERONE; ALDOSTERONE SYNTHASE; ANTIESTROGEN; AROMATASE INHIBITOR; ENZYME INHIBITOR; EPLERENONE; ETOMIDATE; FADRAZOLE; GLUCOCORTICOID; HORMONE PRECURSOR; ISOENZYME; METYRAPONE; SPIRONOLACTONE; STEROID 11BETA MONOOXYGENASE; UNCLASSIFIED DRUG;

AMINO ACID SEQUENCE; ARTICLE; CLINICAL TRIAL; CRYSTAL STRUCTURE; DRUG POTENCY; DRUG STRUCTURE; ENANTIOMER; ENANTIOSELECTIVITY; ENZYME ACTIVE SITE; HORMONE SYNTHESIS; HUMAN; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR MODEL; NONHUMAN; PREDICTION; PRIORITY JOURNAL; PSEUDOMONAS PUTIDA; STEROIDOGENESIS; UNSPECIFIED SIDE EFFECT;

EID: 34548752270     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-007-9128-9     Document Type: Article

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