Structure of PDB 2wx2 Chain A Binding Site BS01

Receptor Information
>2wx2 Chain A (length=441) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTRPTDPPVYPVTVPFLGHIVQFGKNPLEFMQRCKRDLKSGVFTISIGGQ
RVTIVGDPHEHSRFFSPRNEILSPREVYTIMTPVFGEGVAYAAPYPRMRE
QLNFLAEELTIAKFQNFVPAIQHEVRKFMAENWKEDEGVINLLEDCGAMI
INTACQCLFGEDLRKRLNARHFAQLLSKMESSLIPAAVFMPWLLRLPLPR
CREARAELQKILGEIIVAREKESDLLGGLLKAVYRDGTRMSLHEVCGMIV
AAMFAGQHTSTITTSWSMLHLMHPKNKKWLDKLHKEIDEFPAQLNYDNVM
DEMPFAERCVRESIRRDPPLLMVMRMVKAEVKVGSYVVPKGDIIACSPLL
SHHDEEAFPNPRLWDPERDEKVDGAFIGFGAGVHKCIGQKFALLQVKTIL
ATAFREYDFQLLRDEVPDPDYHTMVVGPTLNQCLVKYTRKK
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 chain2wx2 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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PDB2wx2 Structural Characterization of Cyp51 from Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole
Resolution2.27 Å
Binding residue
(original residue number in PDB)		L127 L134 A291 G292 T295 L356 V359 R361 G414 F415 H420 C422 I423 G424
Binding residue
(residue number reindexed from 1)		L102 L109 A255 G256 T259 L320 V323 R325 G378 F379 H384 C386 I387 G388
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S296
Catalytic site (residue number reindexed from 1) S260
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:2wx2, PDBe:2wx2, PDBj:2wx2
PDBsum2wx2
PubMed20386598
UniProtQ7Z1V1|CP51_TRYCC Sterol 14-alpha demethylase (Gene Name=CYP51)

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