Structure of PDB 2x2n Chain D Binding Site BS01

Receptor Information
>2x2n Chain D (length=447) 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
HEARTELQKILSEIIIARKAAAVNKSSTSDLLSGLLSAVYRDGTPMSLHE
VCGMIVAAMFAGQHTSSITTTWSMLHLMHPANVKHLEALRKEIEEFPAQL
NYNNVMDEMPFAERCARESIRRDPPLLMLMRKVMADVKVGSYVVPKGDII
ACSPLLSHHDEEAFPEPRRWDPERDEKVEGAFIGFGAGVHKCIGQKFGLL
QVKTILATAFRSYDFQLLRDEVPDPDYHTMVVGPTASQCRVKYIRRK
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 chain2x2n Chain D Residue 1478 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2x2n Structural Characterization of Cyp51 from Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Y103 Y116 R124 L127 L134 A288 A291 T295 L356 L359 R361 G414 F415 G416 H420 C422 I423 G424
Binding residue
(residue number reindexed from 1)		Y74 Y87 R95 L98 L105 A258 A261 T265 L326 L329 R331 G384 F385 G386 H390 C392 I393 G394
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T295 F415 C422
Catalytic site (residue number reindexed from 1) T265 F385 C392
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:2x2n, PDBe:2x2n, PDBj:2x2n
PDBsum2x2n
PubMed20386598
UniProtQ385E8

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