Structure of PDB 3adu Chain A Binding Site BS02

Receptor Information
>3adu Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDM
NSLMMGEDEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTL
LKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPK
FEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQAL
ELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHP
LLQEIYKDL
Ligand information
Ligand IDMYI
InChIInChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
InChIKeyCOCNDHOPIHDTHK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)c(c[nH]2)CC(=O)O
CACTVS 3.352COc1ccc2[nH]cc(CC(O)=O)c2c1
FormulaC11 H11 N O3
Name(5-methoxy-1H-indol-3-yl)acetic acid;
5-methoxy-indole acetate
ChEMBLCHEMBL85433
DrugBank
ZINCZINC000000057162
PDB chain3adu Chain A Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3adu The nuclear receptor PPARgamma individually responds to serotonin- and fatty acid-metabolites
Resolution2.77 Å
Binding residue
(original residue number in PDB)		F282 C285 S289 H323 Y327 F363 H449 Y473
Binding residue
(residue number reindexed from 1)		F65 C68 S72 H106 Y110 F146 H232 Y256
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.14,Kd=72.8uM
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:3adu, PDBe:3adu, PDBj:3adu
PDBsum3adu
PubMed20717101
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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