Structure of PDB 2q8s Chain A Binding Site BS01

Receptor Information
>2q8s Chain A (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYG
VHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFA
VKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQL
KLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQE
IYK
Ligand information
Ligand IDL92
InChIInChI=1S/C26H26N2O3/c1-19-23(27-25(31-19)22-9-3-2-4-10-22)11-7-8-20-12-14-21(15-13-20)18-24(26(29)30)28-16-5-6-17-28/h2-6,9-10,12-17,24H,7-8,11,18H2,1H3,(H,29,30)/t24-/m0/s1
InChIKeyQPJVYLQOALFBLJ-DEOSSOPVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1oc(nc1CCCc2ccc(C[CH](n3cccc3)C(O)=O)cc2)c4ccccc4
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCCc3ccc(cc3)C[C@@H](C(=O)O)n4cccc4
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)c2ccccc2)CCCc3ccc(cc3)CC(C(=O)O)n4cccc4
ACDLabs 10.04O=C(O)C(n1cccc1)Cc2ccc(cc2)CCCc3nc(oc3C)c4ccccc4
CACTVS 3.341Cc1oc(nc1CCCc2ccc(C[C@H](n3cccc3)C(O)=O)cc2)c4ccccc4
FormulaC26 H26 N2 O3
Name(2S)-3-{4-[3-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)PROPYL]PHENYL}-2-(1H-PYRROL-1-YL)PROPANOIC ACID
ChEMBLCHEMBL477095
DrugBank
ZINCZINC000035999854
PDB chain2q8s Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2q8s Effects of modifications of the linker in a series of phenylpropanoic acid derivatives: Synthesis, evaluation as PPARalpha/gamma dual agonists, and X-ray crystallographic studies.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F282 G284 C285 Q286 S289 H323 Y327 M348 L353 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		F61 G63 C64 Q65 S68 H102 Y106 M127 L132 M143 H228 Y252
Annotation score1
Binding affinityMOAD: ic50=0.185uM
PDBbind-CN: -logKd/Ki=6.73,IC50=0.185uM
BindingDB: EC50=140nM,IC50=185nM
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:2q8s, PDBe:2q8s, PDBj:2q8s
PDBsum2q8s
PubMed18394907
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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