Structure of PDB 4uvr Chain A Binding Site BS02

Receptor Information
>4uvr Chain A (length=439) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKLPPVYPVTVPFLGHIVQFGKNPLEFMQRCKRDLKSGVFTISIGGQRVT
IVGDPHEHSRFFSPRNEILSPREVYTIMTPVFGEGVAYAAPYPRMREQLN
FLAEELTIAKFQNFVPAIQHEVRKFMAENWKEDEGVINLLEDCGAMIINT
ACQCLFGEDLRKRLNARHFAQLLSKMESSLIPAAVFMPWLLRLPLPQSAR
CREARAELQKILGEIIVAREKSDLLGGLLKAVYRDGTRMSLHEVCGMIVA
AMFAGQHTSTITTSWSMLHLMHPKNKKWLDKLHKEIDEFPAQLNYDNVMD
EMPFAERCVRESIRRDPPLLMVMRMVKAEVKVGSYVVPKGDIIACSPLLS
HHDEEAFPNPRLWDPERDEKVDGAFIGFGAGVHKCIGQKFALLQVKTILA
TAFREYDFQLLRDEVPDPDYHTMVVGPTLNQCLVKYTRK
Ligand information
Ligand IDJ5Y
InChIInChI=1S/C34H32ClFN6O2/c1-22-6-7-24(35)19-32(22)42-16-14-41(15-17-42)26-8-9-28(29(36)20-26)33(43)40-31(34(44)39-25-10-12-37-13-11-25)18-23-21-38-30-5-3-2-4-27(23)30/h2-13,19-21,31,38H,14-18H2,1H3,(H,40,43)(H,37,39,44)/t31-/m1/s1
InChIKeyJYSKTRNZALHBHU-WJOKGBTCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(cc1N2CCN(CC2)c3ccc(c(c3)F)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)Nc6ccncc6)Cl
ACDLabs 12.01O=C(Nc1ccncc1)C(NC(=O)c4ccc(N3CCN(c2c(ccc(Cl)c2)C)CC3)cc4F)Cc6c5ccccc5nc6
OpenEye OEToolkits 1.7.6Cc1ccc(cc1N2CCN(CC2)c3ccc(c(c3)F)C(=O)N[C@H](Cc4c[nH]c5c4cccc5)C(=O)Nc6ccncc6)Cl
CACTVS 3.385Cc1ccc(Cl)cc1N2CCN(CC2)c3ccc(c(F)c3)C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6
CACTVS 3.385Cc1ccc(Cl)cc1N2CCN(CC2)c3ccc(c(F)c3)C(=O)N[CH](Cc4c[nH]c5ccccc45)C(=O)Nc6ccncc6
FormulaC34 H32 Cl F N6 O2
NameNalpha-{4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-fluorobenzoyl}-N-pyridin-4-yl-D-tryptophanamide
ChEMBLCHEMBL3355192
DrugBank
ZINCZINC000219083331
PDB chain4uvr Chain A Residue 1477 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4uvr Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51
Resolution2.48 Å
Binding residue
(original residue number in PDB)		F48 Y103 M106 F214 F290 A291 L356 M358 M360 M460
Binding residue
(residue number reindexed from 1)		F20 Y75 M78 F186 F253 A254 L319 M321 M323 M423
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S296
Catalytic site (residue number reindexed from 1) S259
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:4uvr, PDBe:4uvr, PDBj:4uvr
PDBsum4uvr
PubMed25393646
UniProtQ7Z1V1|CP51_TRYCC Sterol 14-alpha demethylase (Gene Name=CYP51)

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