Structure of PDB 4e4k Chain A Binding Site BS02

Receptor Information
>4e4k Chain A (length=268) 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
KKTETDMSLHPLLQEIYK
Ligand information
Ligand IDRRG
InChIInChI=1S/C24H24O3/c1-17(2)21-10-6-7-11-22(21)19-12-14-20(15-13-19)27-23(24(25)26)16-18-8-4-3-5-9-18/h3-15,17,23H,16H2,1-2H3,(H,25,26)/t23-/m0/s1
InChIKeyLGZFNUULAZCXCA-QHCPKHFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)c1ccccc1c2ccc(O[CH](Cc3ccccc3)C(O)=O)cc2
OpenEye OEToolkits 1.7.6CC(C)c1ccccc1c2ccc(cc2)O[C@@H](Cc3ccccc3)C(=O)O
CACTVS 3.370CC(C)c1ccccc1c2ccc(O[C@@H](Cc3ccccc3)C(O)=O)cc2
ACDLabs 12.01O=C(O)C(Oc1ccc(cc1)c2ccccc2C(C)C)Cc3ccccc3
OpenEye OEToolkits 1.7.6CC(C)c1ccccc1c2ccc(cc2)OC(Cc3ccccc3)C(=O)O
FormulaC24 H24 O3
Name(2S)-3-phenyl-2-{[2'-(propan-2-yl)biphenyl-4-yl]oxy}propanoic acid
ChEMBLCHEMBL2312702
DrugBank
ZINCZINC000095597918
PDB chain4e4k Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4e4k New 2-(Aryloxy)-3-phenylpropanoic Acids as Peroxisome Proliferator-Activated Receptor alpha/gamma Dual Agonists Able To Upregulate Mitochondrial Carnitine Shuttle System Gene Expression.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F282 Q283 C285 Q286 S289 H323 I326 Y327 F363 H449 L453 I456 M463 Y473
Binding residue
(residue number reindexed from 1)		F76 Q77 C79 Q80 S83 H117 I120 Y121 F157 H243 L247 I250 M257 Y267
Annotation score1
Binding affinityBindingDB: EC50=1000nM
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:4e4k, PDBe:4e4k, PDBj:4e4k
PDBsum4e4k
PubMed23171045
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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