Structure of PDB 4bjk Chain A Binding Site BS02

Receptor Information
>4bjk Chain A (length=450) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKLPPMYPVTVPILGHIIQFGKSPLGFMQECKRQLKSGIFTINIVGKRVT
IVGDPHEHSRFFLPRNEVLSPREVYSFMVPVFGEGVAYAAPYPRMREQLN
FLAEELTIAKFQNFVPAIQHEVRKFMAANWDKDEGEINLLEDCSTMIINT
ACQCLFGEDLRKRLDARRFAQLLAKMESSLIPAAVFLPILLKLPLPQSAR
CHEARTELQKILSEIIIARKAAAVNKDSSTSDLLSGLLSAVYRDGTPMSL
HEVCGMIVAAMFAGQHTSSITTTWSMLHLMHPANVKHLEALRKEIEEFPA
QLNYNNVMDEMPFAERCARESIRRDPPLLMLMRKVMADVKVGSYVVPKGD
IIACSPLLSHHDEEAFPEPRRWDPERDEKVEGAFIGFGAGVHKCIGQKFG
LLQVKTILATAFRSYDFQLLRDEVPDPDYHTMVVGPTASQCRVKYIRRKA
Ligand information
Ligand ID18I
InChIInChI=1S/C29H22F2N4O2/c30-21-5-3-4-18(14-21)19-8-9-24(25(31)15-19)28(36)35-27(29(37)34-22-10-12-32-13-11-22)16-20-17-33-26-7-2-1-6-23(20)26/h1-15,17,27,33H,16H2,(H,35,36)(H,32,34,37)/t27-/m0/s1
InChIKeyQLYGOABRPGBQNG-MHZLTWQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)c5cccc(c5)F
CACTVS 3.370Fc1cccc(c1)c2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)CC(C(=O)Nc3ccncc3)NC(=O)c4ccc(cc4F)c5cccc(c5)F
CACTVS 3.370Fc1cccc(c1)c2ccc(C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)Nc5ccncc5)c(F)c2
ACDLabs 12.01Fc1cccc(c1)c2ccc(c(F)c2)C(=O)NC(C(=O)Nc3ccncc3)Cc5c4ccccc4nc5
FormulaC29 H22 F2 N4 O2
Name3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide
ChEMBLCHEMBL2431546
DrugBank
ZINCZINC000095920897
PDB chain4bjk Chain A Residue 1460 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bjk Rational Development of 4-Aminopyridyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51 as Anti-Chagas Agents.
Resolution2.67 Å
Binding residue
(original residue number in PDB)		Y103 M106 F110 Y116 E205 F290 A291 M460
Binding residue
(residue number reindexed from 1)		Y75 M78 F82 Y88 E177 F262 A263 M432
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T295 F415 C422
Catalytic site (residue number reindexed from 1) T267 F387 C394
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:4bjk, PDBe:4bjk, PDBj:4bjk
PDBsum4bjk
PubMed24079662
UniProtQ385E8

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