Structure of PDB 2f4b Chain A Binding Site BS01

Receptor Information
>2f4b Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGF
VNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSL
RKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPI
EDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVI
KKTETDMSLHPLLQEIYKDLY
Ligand information
Ligand IDEHA
InChIInChI=1S/C33H31NO5/c1-2-7-29-28-13-10-26(33(37)23-8-4-3-5-9-23)20-24(28)11-15-31(29)39-19-6-18-38-27-12-14-30-25(21-27)16-17-34(30)22-32(35)36/h3-5,8-17,20-21H,2,6-7,18-19,22H2,1H3,(H,35,36)
InChIKeyZXWVCCFKIRBLDP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCc1c2ccc(cc2ccc1OCCCOc3ccc4c(c3)ccn4CC(=O)O)C(=O)c5ccccc5
ACDLabs 10.04O=C(c1ccccc1)c5cc4ccc(OCCCOc2cc3c(cc2)n(cc3)CC(=O)O)c(c4cc5)CCC
CACTVS 3.341CCCc1c(OCCCOc2ccc3n(CC(O)=O)ccc3c2)ccc4cc(ccc14)C(=O)c5ccccc5
FormulaC33 H31 N O5
Name(5-{3-[(6-BENZOYL-1-PROPYL-2-NAPHTHYL)OXY]PROPOXY}-1H-INDOL-1-YL)ACETIC ACID;
2-{5-[3-(6-BENZOYL-1-PROPYLNAPHTHALEN-2-YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID
ChEMBLCHEMBL201880
DrugBankDB04689
ZINCZINC000012504466
PDB chain2f4b Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2f4b Indol-1-yl Acetic Acids as Peroxisome Proliferator-Activated Receptor Agonists: Design, Synthesis, Structural Biology, and Molecular Docking Studies
Resolution2.07 Å
Binding residue
(original residue number in PDB)		L255 E259 F282 G284 C285 I341 M348 M364 K367 H449 Y473
Binding residue
(residue number reindexed from 1)		L49 E53 F76 G78 C79 I135 M142 M158 K161 H243 Y267
Annotation score1
Binding affinityMOAD: ic50=50nM
PDBbind-CN: -logKd/Ki=7.30,IC50=0.05uM
BindingDB: IC50=50nM,EC50=70nM
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:2f4b, PDBe:2f4b, PDBj:2f4b
PDBsum2f4b
PubMed16451087
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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