Structure of PDB 4e4k Chain A Binding Site BS01

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 501 [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)		F264 F282 C285 R288 Y327 L330 I341 S342 F363 M364 K367
Binding residue
(residue number reindexed from 1)		F58 F76 C79 R82 Y121 L124 I135 S136 F157 M158 K161
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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