Structure of PDB 3gw9 Chain B Binding Site BS02

Receptor Information
>3gw9 Chain B (length=449) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKLPPVYPVTVPILGHIIQFGKSPLGFMQECKRQLKSGIFTINIVGKRVT
IVGDPHEHSRFFLPRNEVLSPREVYSFMVPVFGEGVAYAAPYPRMREQLN
FLAEELTIAKFQNFVPAIQHEVRKFMAANWDKDEGEINLLEDCSTMIINT
ACQCLFGEDLRKRLDARRFAQLLAKMESSLIPAAVFLPILLKLPLPQSAR
CHEARTELQKILSEIIIARKEEEVNKDSSTSDLLSGLLSAVYRDGTPMSL
HEVCGMIVAAMFAGQHTSSITTTWSMLHLMHPANVKHLEALRKEIEEFPA
QLNYNNVMDEMPFAERCARESIRRDPPLLMLMRKVMADVKVGSYVVPKGD
IIACSPLLSHHDEEAFPEPRRWDPERDEKVEGAFIGFGAGVHKCIGQKFG
LLQVKTILATAFRSYDFQLLRDEVPDPDYHTMVVGPTASQCRVKYIRRK
Ligand information
Ligand IDVNI
InChIInChI=1S/C26H19Cl2N5O2/c27-20-10-11-21(22(28)14-20)23(15-33-13-12-29-16-33)30-24(34)17-6-8-19(9-7-17)26-32-31-25(35-26)18-4-2-1-3-5-18/h1-14,16,23H,15H2,(H,30,34)/t23-/m0/s1
InChIKeyCJPLMXOWZZCYHJ-QHCPKHFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)NC(Cn4ccnc4)c5ccc(cc5Cl)Cl
CACTVS 3.341Clc1ccc([CH](Cn2ccnc2)NC(=O)c3ccc(cc3)c4oc(nn4)c5ccccc5)c(Cl)c1
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)N[C@@H](Cn4ccnc4)c5ccc(cc5Cl)Cl
CACTVS 3.341Clc1ccc([C@H](Cn2ccnc2)NC(=O)c3ccc(cc3)c4oc(nn4)c5ccccc5)c(Cl)c1
ACDLabs 10.04Clc1ccc(c(Cl)c1)C(NC(=O)c4ccc(c2nnc(o2)c3ccccc3)cc4)Cn5ccnc5
FormulaC26 H19 Cl2 N5 O2
NameN-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
ChEMBLCHEMBL1236677
DrugBank
ZINCZINC000058655680
PDB chain3gw9 Chain B Residue 490 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gw9 Crystal structures of Trypanosoma brucei sterol 14alpha-demethylase and implications for selective treatment of human infections.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		F48 Y103 F105 F110 Y116 F290 A291 T295 L356 M360
Binding residue
(residue number reindexed from 1)		F20 Y75 F77 F82 Y88 F262 A263 T267 L328 M332
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3gw9, PDBe:3gw9, PDBj:3gw9
PDBsum3gw9
PubMed19923211
UniProtQ385E8

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