Structure of PDB 2i4p Chain A Binding Site BS01

Receptor Information
>2i4p 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 IDDRH
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-/m0/s1
InChIKeyQPKIEBNVIOELIR-MHZLTWQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCN(CCc1ccc(cc1)OC(C)(CC)C(=O)O)c2nc3ccccc3o2
CACTVS 3.341CCCCCCCN(CCc1ccc(O[C@@](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2
ACDLabs 10.04O=C(O)C(Oc1ccc(cc1)CCN(c2nc3ccccc3o2)CCCCCCC)(C)CC
OpenEye OEToolkits 1.5.0CCCCCCC[N@@](CCc1ccc(cc1)O[C@@](C)(CC)C(=O)O)c2nc3ccccc3o2
CACTVS 3.341CCCCCCCN(CCc1ccc(O[C](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2
FormulaC27 H36 N2 O4
Name(2S)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PHENOXY)-2-METHYLBUTANOIC ACID
ChEMBLCHEMBL477119
DrugBank
ZINCZINC000016052166
PDB chain2i4p 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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PDB2i4p 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 F282 C285 Q286 R288 S289 I296 H323 I326 M329 L330 H449 Y473
Binding residue
(residue number reindexed from 1)		F20 F76 C79 Q80 R82 S83 I90 H117 I120 M123 L124 H243 Y267
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.70,Kd=1978nM
BindingDB: Ki=971nM,Kd=1978nM,EC50=590nM
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:2i4p, PDBe:2i4p, PDBj:2i4p
PDBsum2i4p
PubMed17403688
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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