Structure of PDB 1i7i Chain A Binding Site BS01

Receptor Information
>1i7i Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLL
KYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKF
EFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALE
LQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPL
LQEIYKDL
Ligand information
Ligand IDAZ2
InChIInChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1
InChIKeyCXGTZJYQWSUFET-IBGZPJMESA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(Oc1ccc(cc1)CCOc2ccc(cc2)CC(OCC)C(=O)O)C
CACTVS 3.341CCO[CH](Cc1ccc(OCCc2ccc(O[S](C)(=O)=O)cc2)cc1)C(O)=O
CACTVS 3.341CCO[C@@H](Cc1ccc(OCCc2ccc(O[S](C)(=O)=O)cc2)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CCOC(Cc1ccc(cc1)OCCc2ccc(cc2)OS(=O)(=O)C)C(=O)O
OpenEye OEToolkits 1.5.0CCO[C@@H](Cc1ccc(cc1)OCCc2ccc(cc2)OS(=O)(=O)C)C(=O)O
FormulaC20 H24 O7 S
Name(2S)-2-ETHOXY-3-[4-(2-{4-[(METHYLSULFONYL)OXY]PHENYL}ETHOXY)PHENYL]PROPANOIC ACID;
AZ 242
ChEMBLCHEMBL282686
DrugBankDB06536
ZINCZINC000001550769
PDB chain1i7i Chain A Residue 101 [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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PDB1i7i Structure of the PPARalpha and -gamma ligand binding domain in complex with AZ 242; ligand selectivity and agonist activation in the PPAR family.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		F282 G284 C285 S289 H323 I341 M364 H449 L469 Y473
Binding residue
(residue number reindexed from 1)		F64 G66 C67 S71 H105 I123 M146 H231 L251 Y255
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.70,IC50=0.2uM
BindingDB: EC50=704nM,Ki=18nM
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:1i7i, PDBe:1i7i, PDBj:1i7i
PDBsum1i7i
PubMed11587644
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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