Molecular dynamic investigations of the mutational effects on structural characteristics and tunnel geometry in CYP17A1

Journal of Chemical Information and Modeling

Volumn 53, Issue 12, 2013, Pages 3308-3317

  Cui, Ying Lu ^a   Zheng, Qing Chuan ^a   Zhang, Ji Long ^a   Xue, Qiao ^a   Wang, Yan ^a   Zhang, Hong Xing ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; DISEASES; HYDROPHOBICITY; STEROID HORMONES;

CONFORMATIONAL CHANGE; ENZYMATIC ACTIVITIES; HYDROPHOBIC RESIDUES; MOLECULAR MECHANISM; SINGLE-POINT MUTATION; STRUCTURAL CHARACTERISTICS; STRUCTURAL FLEXIBILITIES; STRUCTURE-FUNCTION RELATIONSHIP;

MOLECULAR DYNAMICS;

ABIRATERONE; ANDROSTANE DERIVATIVE; CYP17A1 PROTEIN, HUMAN; ENZYME INHIBITOR; LIGAND; STEROID 17ALPHA MONOOXYGENASE;

ARTICLE; CHEMICAL PHENOMENA; CHEMISTRY; DRUG ANTAGONISM; ENZYME ACTIVE SITE; HUMAN; HYDROGEN BOND; MOLECULAR DYNAMICS; MUTATION; PROTEIN BINDING; PROTEIN SECONDARY STRUCTURE; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS;

ANDROSTENOLS; CATALYTIC DOMAIN; ENZYME INHIBITORS; HUMANS; HYDROGEN BONDING; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; LIGANDS; MOLECULAR DYNAMICS SIMULATION; MUTATION; PROTEIN BINDING; PROTEIN STRUCTURE, SECONDARY; STEROID 17-ALPHA-HYDROXYLASE; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 84896500187     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci400553w     Document Type: Article

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