Structure of PDB 2x2n Chain A Binding Site BS02

Receptor Information
>2x2n Chain A (length=448) 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
QVKTILATAFRSYDFQLLRDEVPDPDYHTMVVGPTASQCRVKYIRRKA
Ligand information
Ligand IDX2N
InChIInChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1
InChIKeyRAGOYPUPXAKGKH-XAKZXMRKSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC[C@@H]([C@H](C)O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[C@@H]5CO[C@@](C5)(Cn6cncn6)c7ccc(F)cc7F)cc4
ACDLabs 10.04O=C1N(N=CN1c2ccc(cc2)N7CCN(c6ccc(OCC3CC(OC3)(c4ccc(F)cc4F)Cn5ncnc5)cc6)CC7)C(CC)C(O)C
OpenEye OEToolkits 1.6.1CCC(C(C)O)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OCC5CC(OC5)(Cn6cncn6)c7ccc(cc7F)F
OpenEye OEToolkits 1.6.1CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OC[C@H]5C[C@](OC5)(Cn6cncn6)c7ccc(cc7F)F
CACTVS 3.352CC[CH]([CH](C)O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(OC[CH]5CO[C](C5)(Cn6cncn6)c7ccc(F)cc7F)cc4
FormulaC37 H42 F2 N8 O4
NamePOSACONAZOLE
ChEMBLCHEMBL1397
DrugBankDB01263
ZINCZINC000003938482
PDB chain2x2n Chain A Residue 1480 [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 F105 M106 F110 Y116 P210 A211 F290 A291 T295 L356 M360 M460
Binding residue
(residue number reindexed from 1)		Y74 F76 M77 F81 Y87 P181 A182 F260 A261 T265 L326 M330 M430
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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