Conformational dynamics of CYP3A4 demonstrate the important role of Arg212 coupled with the opening of ingress, egress and solvent channels to dehydrogenation of 4-hydroxy-tamoxifen

Biochimica et Biophysica Acta - General Subjects

Volumn 1820, Issue 10, 2012, Pages 1605-1617

  Shahrokh, Kiumars ^a   Cheatham III, Thomas E ^a   Yost, Garold S ^a  

^a UNIVERSITY OF UTAH   (United States)

Author keywords

4 Hydroxy tamoxifen; Conformational dynamics; Dehydrogenation; Docking; Molecular dynamics; P450

Indexed keywords

4 HYDROXY TAMOXIFEN; CYTOCHROME P450 3A4; TAMOXIFEN; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CATALYSIS; CRYSTAL STRUCTURE; DEHYDROGENATION; DRUG BINDING SITE; DRUG DETERMINATION; DRUG HYDROXYLATION; ENZYME ACTIVE SITE; ENZYME CONFORMATION; IN VITRO STUDY; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; SITE DIRECTED MUTAGENESIS; STRUCTURE ACTIVITY RELATION;

ARGININE; CYTOCHROME P-450 CYP3A; HUMANS; HYDROGENATION; ION CHANNEL GATING; MODELS, BIOLOGICAL; MODELS, MOLECULAR; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; MUTAGENESIS, SITE-DIRECTED; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEIN INTERACTION DOMAINS AND MOTIFS; SOLVENTS; TAMOXIFEN;

EID: 84863685665     PISSN: 03044165     EISSN: 18728006     Source Type: Journal    
DOI: 10.1016/j.bbagen.2012.05.011     Document Type: Article

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