Structure of PDB 2wv2 Chain A Binding Site BS02

Receptor Information
>2wv2 Chain A (length=443) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDPPVYPVTVPILGHIIQFGKSPLGFMQECKRQLKSGIFTINIVGKRVTI
VGDPHEHSRFFLPRNEVLSPREVYSFMVPVFGEGVAYAAPYPRMREQLNF
LAEELTIAKFQNFVPAIQHEVRKFMAANWDKDEGEINLLEDCSTMIINTA
CQCLFGEDLRKRLDARRFAQLLAKMESSLIPAAVFLPILLKLPLPQSARC
HEARTELQKILSEIIIARKEEEVTSDLLSGLLSAVYRDGTPMSLHEVCGM
IVAAMFAGQHTSSITTTWSMLHLMHPANVKHLEALRKEIEEFPAQLNYNN
VMDEMPFAERCARESIRRDPPLLMLMRKVMADVKVGSYVVPKGDIIACSP
LLSHHDEEAFPEPRRWDPERDEKVEGAFIGFGAGVHKCIGQKFGLLQVKT
ILATAFRSYDFQLLRDEVPDPDYHTMVVGPTASQCRVKYIRRK
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 chain2wv2 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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PDB2wv2 Structural Characterization of Cyp51 from Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y116 L127 A291 G292 T295 L356 L359 R361 G414 F415 H420 C422 I423 G424
Binding residue
(residue number reindexed from 1)		Y87 L98 A257 G258 T261 L322 L325 R327 G380 F381 H386 C388 I389 G390
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.13.70: Transferred entry: 1.14.14.154.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008398 sterol 14-demethylase activity
GO:0016491 oxidoreductase 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:0016125 sterol metabolic process
GO:0044091 membrane biogenesis
Cellular Component
GO:0005635 nuclear envelope
GO:0005783 endoplasmic reticulum

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2wv2, PDBe:2wv2, PDBj:2wv2
PDBsum2wv2
PubMed20386598
UniProtQ385E8

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