Structure of PDB 3gw9 Chain B Binding Site BS01

Receptor Information
>3gw9 Chain B (length=449) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKLPPVYPVTVPILGHIIQFGKSPLGFMQECKRQLKSGIFTINIVGKRVT
IVGDPHEHSRFFLPRNEVLSPREVYSFMVPVFGEGVAYAAPYPRMREQLN
FLAEELTIAKFQNFVPAIQHEVRKFMAANWDKDEGEINLLEDCSTMIINT
ACQCLFGEDLRKRLDARRFAQLLAKMESSLIPAAVFLPILLKLPLPQSAR
CHEARTELQKILSEIIIARKEEEVNKDSSTSDLLSGLLSAVYRDGTPMSL
HEVCGMIVAAMFAGQHTSSITTTWSMLHLMHPANVKHLEALRKEIEEFPA
QLNYNNVMDEMPFAERCARESIRRDPPLLMLMRKVMADVKVGSYVVPKGD
IIACSPLLSHHDEEAFPEPRRWDPERDEKVEGAFIGFGAGVHKCIGQKFG
LLQVKTILATAFRSYDFQLLRDEVPDPDYHTMVVGPTASQCRVKYIRRK
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 chain3gw9 Chain B Residue 480 [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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PDB3gw9 Crystal structures of Trypanosoma brucei sterol 14alpha-demethylase and implications for selective treatment of human infections.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		Y116 R124 A288 A291 G292 T295 L356 R361 G414 F415 H420 C422 I423 G424
Binding residue
(residue number reindexed from 1)		Y88 R96 A260 A263 G264 T267 L328 R333 G386 F387 H392 C394 I395 G396
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:3gw9, PDBe:3gw9, PDBj:3gw9
PDBsum3gw9
PubMed19923211
UniProtQ385E8

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