Structure of PDB 3adu Chain A Binding Site BS01

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 1 [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)		C285 R288 L330 L333
Binding residue
(residue number reindexed from 1)		C68 R71 L113 L116
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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