Structure of PDB 3et3 Chain A Binding Site BS02

Receptor Information
>3et3 Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSL
MMGEDKIKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTL
LKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPK
FEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQAL
ELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHP
LLQEIYKDLY
Ligand information
Ligand IDET1
InChIInChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)
InChIKeyYMPALHOKRBVHOJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1)S(=O)(=O)n2cc(c3c2ccc(c3)OC)CCC(=O)O
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)n2cc(CCC(O)=O)c3cc(OC)ccc23
ACDLabs 10.04O=S(=O)(c1ccc(OC)cc1)n3c2ccc(OC)cc2c(c3)CCC(=O)O
FormulaC19 H19 N O6 S
Name3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoic acid
ChEMBLCHEMBL1232583
DrugBankDB07724
ZINCZINC000039202807
PDB chain3et3 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3et3 Scaffold-based discovery of indeglitazar, a PPAR pan-active anti-diabetic agent
Resolution1.95 Å
Binding residue
(original residue number in PDB)		F282 C285 S289 H323 F363 M364 K367 H449 L469 Y473
Binding residue
(residue number reindexed from 1)		F65 C68 S72 H106 F146 M147 K150 H232 L252 Y256
Annotation score1
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:3et3, PDBe:3et3, PDBj:3et3
PDBsum3et3
PubMed19116277
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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