Structure of PDB 1i7g Chain A Binding Site BS01

Receptor Information
>1i7g Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETADLKSLAKRIYEAYLKNFNMNKVKARVILSGSNNPPFVIHDMETLCMA
EKTLQNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLL
KYGVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKF
DFAMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLR
LHLQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPL
LQEIYRDMY
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 chain1i7g Chain A Residue 469 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1i7g Structure of the PPARalpha and -gamma ligand binding domain in complex with AZ 242; ligand selectivity and agonist activation in the PPAR family.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F273 C275 C276 S280 Y314 M330 V332 H440 Y464
Binding residue
(residue number reindexed from 1)		F64 C66 C67 S71 Y105 M121 V123 H231 Y255
Annotation score1
Binding affinityMOAD: ic50=1uM
PDBbind-CN: -logKd/Ki=6.00,IC50=1.0uM
BindingDB: EC50=820nM,Ki=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:1i7g, PDBe:1i7g, PDBj:1i7g
PDBsum1i7g
PubMed11587644
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

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