Structure of PDB 4c28 Chain A Binding Site BS02

Receptor Information
>4c28 Chain A (length=443) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTDPPVYPVTVPFLGHIVQFGKNPLEFMQRCKRDLKSGVFTISIGGQRVT
IVGDPHEHSRFFSPRNEILSPREVYTIMTPVFGEGVAYAAPYPRMREQLN
FLAEELTIAKFQNFVPAIQHEVRKFMAENWKEDEGVINLLEDCGAMIINT
ACQCLFGEDLRKRLNARHFAQLLSKMESSLIPAAVFMPWLLRLPLPQSAR
CREARAELQKILGEIIVAREKEETSDLLGGLLKAVYRDGTRMSLHEVCGM
IVAAMFAGQHTSTITTSWSMLHLMHPKNKKWLDKLHKEIDEFPAQLNYDN
VMDEMPFAERCVRESIRRDPPLLMVMRMVKAEVKVGSYVVPKGDIIACSP
LLSHHDEEAFPNPRLWDPERDEKVDGAFIGFGAGVHKCIGQKFALLQVKT
ILATAFREYDFQLLRDEVPDPDYHTMVVGPTLNQCLVKYTRKK
Ligand information
Ligand IDTW5
InChIInChI=1S/C33H30ClFN6O2/c34-23-5-7-25(8-6-23)40-15-17-41(18-16-40)26-9-10-28(29(35)20-26)32(42)39-31(33(43)38-24-11-13-36-14-12-24)19-22-21-37-30-4-2-1-3-27(22)30/h1-14,20-21,31,37H,15-19H2,(H,39,42)(H,36,38,43)/t31-/m1/s1
InChIKeyJVZAEFLHUYIXPY-WJOKGBTCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1cc(ccc1C(=O)N[CH](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)c6ccc(Cl)cc6
CACTVS 3.385Fc1cc(ccc1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)c6ccc(Cl)cc6
ACDLabs 12.01O=C(Nc1ccncc1)C(NC(=O)c2c(F)cc(cc2)N4CCN(c3ccc(Cl)cc3)CC4)Cc6c5ccccc5nc6
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6)Cl
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)N5CCN(CC5)c6ccc(cc6)Cl
FormulaC33 H30 Cl F N6 O2
Name(R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide
ChEMBLCHEMBL3355185
DrugBank
ZINCZINC000098209470
PDB chain4c28 Chain A Residue 1460 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c28 Binding Mode and Potency of N-Indolyl-Oxopyridinyl-4-Amino-Propanyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51
Resolution2.03 Å
Binding residue
(original residue number in PDB)		I45 F48 G49 M106 F110 Y116 P210 A211 F214 A291 L356 M460
Binding residue
(residue number reindexed from 1)		I17 F20 G21 M78 F82 Y88 P182 A183 F186 A257 L322 M426
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S296
Catalytic site (residue number reindexed from 1) S262
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:4c28, PDBe:4c28, PDBj:4c28
PDBsum4c28
PubMed25393646
UniProtQ7Z1V1|CP51_TRYCC Sterol 14-alpha demethylase (Gene Name=CYP51)

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