Structure of PDB 4uvr Chain A Binding Site BS01

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 IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain4uvr Chain A Residue 1450 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		Y116 L127 A288 A291 T295 L356 V359 R361 G414 F415 H420 C422 I423 G424
Binding residue
(residue number reindexed from 1)		Y88 L99 A251 A254 T258 L319 V322 R324 G377 F378 H383 C385 I386 G387
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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