Investigation of indazole unbinding pathways in CYP2E1 by molecular dynamics simulations

PLoS ONE

Volumn 7, Issue 3, 2012, Pages

  Shen, Zhonghua ^a   Cheng, Feixiong ^a   Xu, You ^a   Fu, Jing ^a   Xiao, Wen ^a   Shen, Jie ^a,b   Liu, Guixia ^a   Li, Weihua ^a   Tang, Yun ^a  

^a EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b WEILL CORNELL MEDICAL COLLEGE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CYTOCHROME P450 2E1; INDAZOLE DERIVATIVE; PHENYLALANINE; CYP2F1 PROTEIN, HUMAN; CYTOCHROME P450;

ARTICLE; BETA SHEET; BINDING KINETICS; BINDING SITE; COMPLEX FORMATION; CRYSTAL STRUCTURE; FORCE; HYDROGEN BOND; HYDROPHOBIC INTERACTION; LIGAND BINDING; LIGAND UNBINDING PATHWAY; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; POTENTIAL OF MEAN FORCE; PROTEIN BINDING; PROTEIN STRUCTURE; CHEMISTRY; DRUG ANTAGONISM; GENETICS; HUMAN; METABOLISM; PROTEIN SECONDARY STRUCTURE; X RAY CRYSTALLOGRAPHY;

BINDING SITES; CRYSTALLOGRAPHY, X-RAY; CYTOCHROME P-450 ENZYME SYSTEM; HUMANS; INDAZOLES; MOLECULAR DYNAMICS SIMULATION; PROTEIN STRUCTURE, SECONDARY;

EID: 84863348961     PISSN: None     EISSN: 19326203     Source Type: Journal    
DOI: 10.1371/journal.pone.0033500     Document Type: Article

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