Structure of PDB 4jl4 Chain A Binding Site BS01

Receptor Information
>4jl4 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 IDAXY
InChIInChI=1S/C27H22O3/c28-27(29)26(19-20-11-13-23(14-12-20)21-7-3-1-4-8-21)30-25-17-15-24(16-18-25)22-9-5-2-6-10-22/h1-18,26H,19H2,(H,28,29)/t26-/m0/s1
InChIKeyDGMLYRGMJHVKNC-SANMLTNESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cc2)CC(C(=O)O)Oc3ccc(cc3)c4ccccc4
CACTVS 3.370OC(=O)[CH](Cc1ccc(cc1)c2ccccc2)Oc3ccc(cc3)c4ccccc4
ACDLabs 12.01O=C(O)C(Oc1ccc(cc1)c2ccccc2)Cc4ccc(c3ccccc3)cc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cc2)C[C@@H](C(=O)O)Oc3ccc(cc3)c4ccccc4
CACTVS 3.370OC(=O)[C@H](Cc1ccc(cc1)c2ccccc2)Oc3ccc(cc3)c4ccccc4
FormulaC27 H22 O3
Name(2S)-3-(biphenyl-4-yl)-2-(biphenyl-4-yloxy)propanoic acid
ChEMBLCHEMBL4237252
DrugBank
ZINCZINC000098208681
PDB chain4jl4 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4jl4 Identification of the First PPAR alpha / gamma Dual Agonist Able To Bind to Canonical and Alternative Sites of PPAR gamma and To Inhibit Its Cdk5-Mediated Phosphorylation.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F264 H266 I281 C285 R288 S289 H323 Y327 L330 I341 M364 H449
Binding residue
(residue number reindexed from 1)		F58 H60 I75 C79 R82 S83 H117 Y121 L124 I135 M158 H243
Annotation score1
Binding affinityBindingDB: EC50=9780nM
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:4jl4, PDBe:4jl4, PDBj:4jl4
PDBsum4jl4
PubMed30199253
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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