Structure of PDB 3g9e Chain A Binding Site BS02

Receptor Information
>3g9e Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLK
YGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFE
FAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALEL
QLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLL
QEIYKDLY
Ligand information
Ligand IDRO7
InChIInChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1
InChIKeyDAYKLWSKQJBGCS-NRFANRHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3ccc(c4c3ccs4)C[C@@H](C(=O)O)OC
ACDLabs 10.04O=C(O)C(OC)Cc4ccc(OCCc1nc(oc1C)c2ccccc2)c3c4scc3
CACTVS 3.341CO[CH](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)c4ccsc14)C(O)=O
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCOc3ccc(c4c3ccs4)CC(C(=O)O)OC
CACTVS 3.341CO[C@@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)c4ccsc14)C(O)=O
FormulaC24 H23 N O5 S
Name(2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid
ChEMBLCHEMBL519504
DrugBankDB08915
ZINCZINC000049573657
PDB chain3g9e Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g9e Aleglitazar, a new, potent, and balanced dual PPARalpha/gamma agonist for the treatment of type II diabetes.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G284 C285 S289 H323 L330 I341 K367 H449 Y473
Binding residue
(residue number reindexed from 1)		G65 C66 S70 H104 L111 I122 K148 H230 Y254
Annotation score1
Binding affinityMOAD: ic50=0.019uM
PDBbind-CN: -logKd/Ki=7.72,IC50=0.019uM
BindingDB: IC50=19nM,EC50=21nM
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:3g9e, PDBe:3g9e, PDBj:3g9e
PDBsum3g9e
PubMed19349176
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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