Structure of PDB 2wuz Chain B Binding Site BS02

Receptor Information
>2wuz Chain B (length=444) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPTDPPVYPVTVPFLGHIVQFGKNPLEFMQRCKRDLKSGVFTISIGGQRV
TIVGDPHEHSRFFSPRNEILSPREVYTIMTPVFGEGVAYAAPYPRMREQL
NFLAEELTIAKFQNFVPAIQHEVRKFMAENWKEDEGVINLLEDCGAMIIN
TACQCLFGEDLRKRLNARHFAQLLSKMESSLIPAAVFMPWLLRLPLPQSA
RCREARAELQKILGEIIVAREKEDLLGGLLKAVYRDGTRMSLHEVCGMIV
AAMFAGQHTSTITTSWSMLHLMHPKNKKWLDKLHKEIDEFPAQLNYDNVM
DEMPFAERCVRESIRRDPPLLMVMRMVKAEVKVGSYVVPKGDIIACSPLL
SHHDEEAFPNPRLWDPERDEKVDGAFIGFGAGVHKCIGQKFALLQVKTIL
ATAFREYDFQLLRDEVPDPDYHTMVVGPTLNQCLVKYTRKKKLP
Ligand information
Ligand IDTPF
InChIInChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
InChIKeyRFHAOTPXVQNOHP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Fc1ccc(c(F)c1)C(O)(Cn2ncnc2)Cn3ncnc3
CACTVS 3.341OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F
OpenEye OEToolkits 1.5.0c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)O
FormulaC13 H12 F2 N6 O
Name2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL;
FLUCONAZOLE;
ALPHA-(2,4-DIFLUOROPHENYL)-ALPHA-(1H-1,2,4-TRIAZOLE-1-YLMETHYL)-1H-1,2,4-TRIAZOLE-1-ETHANOL;
ELAZOR;
TRIFLUCAN;
BIOZOLENE
ChEMBLCHEMBL106
DrugBankDB00196
ZINCZINC000000004009
PDB chain2wuz Chain B Residue 1460 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wuz Structural Characterization of Cyp51 from Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole
Resolution2.35 Å
Binding residue
(original residue number in PDB)		Y103 F110 A291 T295 L356 M460
Binding residue
(residue number reindexed from 1)		Y76 F83 A255 T259 L320 M424
Annotation score1
Binding affinityBindingDB: IC50=880nM,Kd=2.3e+2nM
Enzymatic activity
Catalytic site (original residue number in PDB) S296
Catalytic site (residue number reindexed from 1) S260
Enzyme Commision number 1.14.14.154: sterol 14alpha-demethylase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008398 sterol 14-demethylase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0016126 sterol biosynthetic process
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2wuz, PDBe:2wuz, PDBj:2wuz
PDBsum2wuz
PubMed20386598
UniProtQ7Z1V1|CP51_TRYCC Sterol 14-alpha demethylase (Gene Name=CYP51)

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