Structure of PDB 3ads Chain B Binding Site BS01

Receptor Information
>3ads Chain B (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKKSPFVIYDMNSLMMGE
DKIKFKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLL
KYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKF
EFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALE
LQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETHPLLQEI
Y
Ligand information
Ligand IDIMN
InChIInChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyCGIGDMFJXJATDK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc2n(c(C)c(CC(O)=O)c2c1)C(=O)c3ccc(Cl)cc3
ACDLabs 10.04Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)O
OpenEye OEToolkits 1.5.0Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O
FormulaC19 H16 Cl N O4
NameINDOMETHACIN
ChEMBLCHEMBL6
DrugBankDB00328
ZINCZINC000000601283
PDB chain3ads Chain B Residue 3 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ads The nuclear receptor PPARgamma individually responds to serotonin- and fatty acid-metabolites
Resolution2.25 Å
Binding residue
(original residue number in PDB)		I281 G284 C285 R288 A292 I326 L330 L333 L340 I341 M364
Binding residue
(residue number reindexed from 1)		I63 G66 C67 R70 A74 I108 L112 L115 L122 I123 M146
Annotation score1
Binding affinityMOAD: Kd=9.73uM
BindingDB: EC50=50000nM
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:3ads, PDBe:3ads, PDBj:3ads
PDBsum3ads
PubMed20717101
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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