Structure of PDB 3adx Chain A Binding Site BS02

Receptor Information
>3adx Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDM
NSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKS
IPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREF
LKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLN
VKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQL
LQVIKKTETDMSLHPLLQEIYKDL
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 chain3adx 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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PDB3adx The nuclear receptor PPARgamma individually responds to serotonin- and fatty acid-metabolites
Resolution1.95 Å
Binding residue
(original residue number in PDB)		F282 C285 S289 H323 Y327 F360 F363 M364 H449 L469
Binding residue
(residue number reindexed from 1)		F80 C83 S87 H121 Y125 F158 F161 M162 H247 L267
Annotation score1
Binding affinityBindingDB: 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:3adx, PDBe:3adx, PDBj:3adx
PDBsum3adx
PubMed20717101
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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