Structure of PDB 3g1q Chain B Binding Site BS01

Receptor Information
>3g1q Chain B (length=444) 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
CHEARTELQKILSEIIIARKEEEVSTSDLLSGLLSAVYRDGTPMSLHEVC
GMIVAAMFAGQHTSSITTTWSMLHLMHPANVKHLEALRKEIEEFPAQLNY
NNVMDEMPFAERCARESIRRDPPLLMLMRKVMADVKVGSYVVPKGDIIAC
SPLLSHHDEEAFPEPRRWDPERDEKVEGAFIGFGAGVHKCIGQKFGLLQV
KTILATAFRSYDFQLLRDEVPDPDYHTMVVGPTASQCRVKYIRR
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 chain3g1q 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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PDB3g1q Crystal structures of Trypanosoma brucei sterol 14alpha-demethylase and implications for selective treatment of human infections.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		Y103 Y116 A291 G292 T295 L356 L359 R361 G414 F415 H420 C422 I423 G424
Binding residue
(residue number reindexed from 1)		Y75 Y88 A259 G260 T263 L324 L327 R329 G382 F383 H388 C390 I391 G392
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:3g1q, PDBe:3g1q, PDBj:3g1q
PDBsum3g1q
PubMed19923211
UniProtQ385E8

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