Ligand tunnels in T. brucei and human CYP51: Insights for parasite-specific drug design

Biochimica et Biophysica Acta - General Subjects

Volumn 1860, Issue 1, 2016, Pages 67-78

  Yu, Xiaofeng ^a,f   Nandekar, Prajwal ^a   Mustafa, Ghulam ^a   Cojocaru, Vlad ^b   Lepesheva, Galina I ^c   Wade, Rebecca C ^a,d,e  

^a HEIDELBERG INSTITUTE FOR THEORETICAL STUDIES   (Germany)

^b MAX PLANCK INSTITUTE FOR MOLECULAR BIOMEDICINE   (Germany)

^c VANDERBILT UNIVERSITY SCHOOL OF MEDICINE   (United States)

^d GERMAN CANCER RESEARCH CENTER   (Germany)

^e UNIVERSITY OF HEIDELBERG   (Germany)

^f Business Consulting Bayer Business Services GmbH   (Germany)

Author keywords

CYP51; Cytochrome P450; Ligand access and egress; Membrane bound protein; Random acceleration molecular dynamics; Sterol 14 demethylase

Indexed keywords

14ALPHA DEMETHYLATED OBTUSIFOLIOL; 14ALPHA METHYLENECYCLOPROPYL DELTA7 24,25 DIHYDROLANOSTEROL; N [1 (2,4 DICHLOROPHENYL) 2 (1H IMIDAZOL 1 YL)ETHYL] 4 (5 PHENYL 1,3,4 OXADIAZOL 2 YL)BENZAMIDE; OBTUSIFOLIOL; STEROL 14ALPHA DEMETHYLASE; UNCLASSIFIED DRUG; LIGAND;

ARTICLE; BINDING SITE; CONTROLLED STUDY; CRYSTAL STRUCTURE; CYTOSOL; DRUG DESIGN; ENZYME ACTIVE SITE; ENZYME ANALYSIS; ENZYME STRUCTURE; HYDROPHILICITY; MOLECULAR DYNAMICS; NONHUMAN; PRIORITY JOURNAL; TRYPANOSOMA BRUCEI; CHEMISTRY; DRUG EFFECTS; HUMAN; TRYPANOSOMA BRUCEI BRUCEI;

BINDING SITES; DRUG DESIGN; HUMANS; LIGANDS; MOLECULAR DYNAMICS SIMULATION; STEROL 14-DEMETHYLASE; TRYPANOSOMA BRUCEI BRUCEI;

EID: 84945897251     PISSN: 03044165     EISSN: 18728006     Source Type: Journal    
DOI: 10.1016/j.bbagen.2015.10.015     Document Type: Article

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