Structure of PDB 2wv2 Chain A Binding Site BS01

Receptor Information
>2wv2 Chain A (length=443) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDPPVYPVTVPILGHIIQFGKSPLGFMQECKRQLKSGIFTINIVGKRVTI
VGDPHEHSRFFLPRNEVLSPREVYSFMVPVFGEGVAYAAPYPRMREQLNF
LAEELTIAKFQNFVPAIQHEVRKFMAANWDKDEGEINLLEDCSTMIINTA
CQCLFGEDLRKRLDARRFAQLLAKMESSLIPAAVFLPILLKLPLPQSARC
HEARTELQKILSEIIIARKEEEVTSDLLSGLLSAVYRDGTPMSLHEVCGM
IVAAMFAGQHTSSITTTWSMLHLMHPANVKHLEALRKEIEEFPAQLNYNN
VMDEMPFAERCARESIRRDPPLLMLMRKVMADVKVGSYVVPKGDIIACSP
LLSHHDEEAFPEPRRWDPERDEKVEGAFIGFGAGVHKCIGQKFGLLQVKT
ILATAFRSYDFQLLRDEVPDPDYHTMVVGPTASQCRVKYIRRK
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 chain2wv2 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2wv2 Structural Characterization of Cyp51 from Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y103 Y116 A291 L356
Binding residue
(residue number reindexed from 1)		Y74 Y87 A257 L322
Annotation score1
Binding affinityBindingDB: Kd=3.4e+2nM
Enzymatic activity
Enzyme Commision number 1.14.13.70: Transferred entry: 1.14.14.154.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008398 sterol 14-demethylase activity
GO:0016491 oxidoreductase 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:0016125 sterol metabolic process
GO:0044091 membrane biogenesis
Cellular Component
GO:0005635 nuclear envelope
GO:0005783 endoplasmic reticulum

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2wv2, PDBe:2wv2, PDBj:2wv2
PDBsum2wv2
PubMed20386598
UniProtQ385E8

[Back to BioLiP]