Structure of PDB 3ia6 Chain A Binding Site BS01

Receptor Information
>3ia6 Chain A (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKY
GVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEF
AVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQ
LKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQ
EIYK
Ligand information
Ligand IDUNT
InChIInChI=1S/C24H24N4O3/c1-17-21(27-23(31-17)20-7-3-2-4-8-20)9-5-6-18-10-12-19(13-11-18)16-22(24(29)30)28-25-14-15-26-28/h2-4,7-8,10-15,22H,5-6,9,16H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyMBNINRCJDJMURD-QFIPXVFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Cc1oc(nc1CCCc2ccc(C[C@H](n3nccn3)C(O)=O)cc2)c4ccccc4
OpenEye OEToolkits 1.7.0Cc1c(nc(o1)c2ccccc2)CCCc3ccc(cc3)CC(C(=O)O)n4nccn4
OpenEye OEToolkits 1.7.0Cc1c(nc(o1)c2ccccc2)CCCc3ccc(cc3)C[C@@H](C(=O)O)n4nccn4
CACTVS 3.352Cc1oc(nc1CCCc2ccc(C[CH](n3nccn3)C(O)=O)cc2)c4ccccc4
ACDLabs 11.02O=C(O)C(n1nccn1)Cc2ccc(cc2)CCCc3nc(oc3C)c4ccccc4
FormulaC24 H24 N4 O3
Name(2S)-3-{4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl}-2-(2H-1,2,3-triazol-2-yl)propanoic acid
ChEMBLCHEMBL594034
DrugBank
ZINCZINC000013974182
PDB chain3ia6 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ia6 Synthesis and evaluation of novel alpha-heteroaryl-phenylpropanoic acid derivatives as PPARalpha/gamma dual agonists.
Resolution2.31 Å
Binding residue
(original residue number in PDB)		F282 G284 C285 Q286 S289 H323 L330 I341 H449 L469 Y473
Binding residue
(residue number reindexed from 1)		F62 G64 C65 Q66 S69 H103 L110 I121 H229 L249 Y253
Annotation score1
Binding affinityMOAD: ic50=0.003uM
PDBbind-CN: -logKd/Ki=8.52,IC50=3nM
BindingDB: IC50=3nM,EC50=13nM
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:3ia6, PDBe:3ia6, PDBj:3ia6
PDBsum3ia6
PubMed19783444
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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