Structure of PDB 2ath Chain A Binding Site BS01

Receptor Information
>2ath Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGF
VNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSL
RKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPI
EDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVI
KKTETDMSLHPLLQEIYKDLY
Ligand information
Ligand ID3EA
InChIInChI=1S/C24H23F3N2O5/c1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)
InChIKeyTWVYNPULGKGJOS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc4c1onc4C(F)(F)F
OpenEye OEToolkits 1.5.0CCCc1c(ccc2c1onc2C(F)(F)F)OCCCOc3ccc4c(c3)ccn4CC(=O)O
ACDLabs 10.04O=C(O)Cn4ccc3cc(OCCCOc2ccc1c(onc1C(F)(F)F)c2CCC)ccc34
FormulaC24 H23 F3 N2 O5
Name2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID
ChEMBLCHEMBL200495
DrugBankDB07053
ZINCZINC000013677960
PDB chain2ath Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ath Novel indole-based peroxisome proliferator-activated receptor agonists: design, SAR, structural biology, and biological activities
Resolution2.28 Å
Binding residue
(original residue number in PDB)		F282 G284 C285 R288 S289 H323 L330 I341 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		F76 G78 C79 R82 S83 H117 L124 I135 M158 H243 Y267
Annotation score1
Binding affinityMOAD: ic50=0.152uM
PDBbind-CN: -logKd/Ki=6.82,IC50=0.152uM
BindingDB: IC50=152nM,EC50=230nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2ath, PDBe:2ath, PDBj:2ath
PDBsum2ath
PubMed16366601
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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