Structural and dynamic basis of human cytochrome P450 7B1: A survey of substrate selectivity and major active site access channels

Chemistry - A European Journal

Volumn 19, Issue 2, 2013, Pages 549-557

  Cui, Ying Lu ^a   Zhang, Ji Long ^a   Zheng, Qing Chuan ^a   Niu, Rui Juan ^a   Xu, Yu ^a   Zhang, Hong Xing ^a   Sun, Chia Chung ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

cytochrome P450; enzyme models; molecular docking; molecular dynamics; molecular modeling

Indexed keywords

ACTIVE SITE; ADJACENT CHANNELS; ATOMIC LEVELS; AUTOMATIC DOCKING; BILE SALTS; BINDING FREE ENERGY; CYTOCHROME P450; DEHYDROEPIANDROSTERONE; DRUG DEVELOPMENT; ENZYME MODELS; HOMOLOGY MODELING; HUMAN CYTOCHROME; HYDROXYLASES; LIGAND BINDING; MD SIMULATION; METABOLIC ROUTES; MOLECULAR DOCKING; NEUROSTEROIDS; PROTEIN ENGINEERING; SITE DIRECTED MUTAGENESIS; STRUCTURAL FEATURE; SUBSTRATE BINDING; SUBSTRATE SELECTIVITY; TOTAL INTERACTION ENERGY;

BINDING ENERGY; ENERGY MANAGEMENT; ENZYMES; GENETIC ENGINEERING; MOLECULAR MODELING;

MOLECULAR DYNAMICS;

CYP7B1 PROTEIN, HUMAN; STEROID MONOOXYGENASE;

ARTICLE; CHEMISTRY; DRUG DESIGN; ENZYME ACTIVE SITE; ENZYME SPECIFICITY; HUMAN; METABOLISM; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR LIBRARY; THERMODYNAMICS;

CATALYTIC DOMAIN; DRUG DESIGN; HUMANS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; SMALL MOLECULE LIBRARIES; STEROID HYDROXYLASES; SUBSTRATE SPECIFICITY; THERMODYNAMICS;

EID: 84871976247     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.201202627     Document Type: Article

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