Structure of PDB 3zg3 Chain A Binding Site BS01

Receptor Information
>3zg3 Chain A (length=445) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKTPPVYPVTVPFLGHIVQFGKNPLEFMQRCKRDLKSGVFTISIGGQRVT
IVGDPHEHSRFFSPRNEILSPREVYTIMTPVFGEGVAYAAPYPRMREQLN
FLAEELTIAKFQNFVPAIQHEVRKFMAENWKEDEGVINLLEDCGAMIINT
ACQCLFGEDLRKRLNARHFAQLLSKMESSLIPAAVFMPWLPQSARCREAR
AELQKILGEIIVAREKEEASKDNNTSDLLGGLLKAVYRDGTRMSLHEVCG
MIVAAMFAGQHTSTITTSWSMLHLMHPKNKKWLDKLHKEIDEFPAQLNYD
NVMDEMPFAERCVRESIRRDPPLLMVMRMVKAEVKVGSYVVPKGDIIACS
PLLSHHDEEAFPNPRLWDPERDEKVDGAFIGFGAGVHKCIGQKFALLQVK
TILATAFREYDFQLLRDEVPDPDYHTMVVGPTLNQCLVKYTRKKK
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 chain3zg3 Chain A Residue 490 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zg3 Complexes of Trypanosoma Cruzi Sterol 14Alpha-Demethylase (Cyp51) with Two Pyridine-Based Drug Candidates for Chagas Disease: Structural Basis for Pathogen-Selectivity
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Y103 A291 T295 V359 R361 G414 F415 H420 C422 I423 G424
Binding residue
(residue number reindexed from 1)		Y75 A258 T262 V326 R328 G381 F382 H387 C389 I390 G391
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S296
Catalytic site (residue number reindexed from 1) S263
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:3zg3, PDBe:3zg3, PDBj:3zg3
PDBsum3zg3
PubMed24047900
UniProtQ7Z1V1|CP51_TRYCC Sterol 14-alpha demethylase (Gene Name=CYP51)

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