Structure of PDB 2i4j Chain A Binding Site BS01

Receptor Information
>2i4j Chain A (length=270) 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
KKTETDMSLHPLLQEIYKDL
Ligand information
Ligand IDDRJ
InChIInChI=1S/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/m1/s1
InChIKeyQPKIEBNVIOELIR-HHHXNRCGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCN(CCc1ccc(cc1)OC(C)(CC)C(=O)O)c2nc3ccccc3o2
OpenEye OEToolkits 1.5.0CCCCCCCN(CCc1ccc(cc1)O[C@](C)(CC)C(=O)O)c2nc3ccccc3o2
ACDLabs 10.04O=C(O)C(Oc1ccc(cc1)CCN(c2nc3ccccc3o2)CCCCCCC)(C)CC
CACTVS 3.341CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2
CACTVS 3.341CCCCCCCN(CCc1ccc(O[C](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2
FormulaC27 H36 N2 O4
Name(2R)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PHENOXY)-2-METHYLBUTANOIC ACID
ChEMBLCHEMBL479207
DrugBank
ZINCZINC000016052165
PDB chain2i4j Chain A Residue 999 [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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PDB2i4j Insights into the mechanism of partial agonism: crystal structures of the peroxisome proliferator-activated receptor gamma ligand-binding domain in the complex with two enantiomeric ligands
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F226 C285 S289 A292 I296 H323 I326 M329 V339 I341 H449 L453 L469 Y473
Binding residue
(residue number reindexed from 1)		F20 C79 S83 A86 I90 H117 I120 M123 V133 I135 H243 L247 L263 Y267
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.16,Kd=684.8nM
BindingDB: Ki=88nM,Kd=270nM,EC50=73.3nM
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:2i4j, PDBe:2i4j, PDBj:2i4j
PDBsum2i4j
PubMed17403688
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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