Structure of PDB 3et0 Chain A Binding Site BS01

Receptor Information
>3et0 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 IDET0
InChIInChI=1S/C12H13NO3/c1-16-9-3-4-11-10(6-9)8(7-13-11)2-5-12(14)15/h3-4,6-7,13H,2,5H2,1H3,(H,14,15)
InChIKeyZLSZCJIWILJKMR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc2c(c1)c(c[nH]2)CCC(=O)O
CACTVS 3.341COc1ccc2[nH]cc(CCC(O)=O)c2c1
ACDLabs 10.04O=C(O)CCc2c1cc(OC)ccc1nc2
FormulaC12 H13 N O3
Name3-(5-methoxy-1H-indol-3-yl)propanoic acid
ChEMBL
DrugBankDB07723
ZINCZINC000000195148
PDB chain3et0 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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PDB3et0 Scaffold-based discovery of indeglitazar, a PPAR pan-active anti-diabetic agent
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F282 C285 S289 F363 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		F65 C68 S72 F146 M147 H232 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:3et0, PDBe:3et0, PDBj:3et0
PDBsum3et0
PubMed19116277
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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