Structure of PDB 3ho0 Chain A Binding Site BS01

Receptor Information
>3ho0 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 IDDKD
InChIInChI=1S/C23H22O3/c24-23(25)22(17-20-9-5-2-6-10-20)26-21-15-13-19(14-16-21)12-11-18-7-3-1-4-8-18/h1-10,13-16,22H,11-12,17H2,(H,24,25)/t22-/m0/s1
InChIKeyXCJJDOWGIZSDKH-QFIPXVFZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(Oc1ccc(cc1)CCc2ccccc2)Cc3ccccc3
CACTVS 3.341OC(=O)[C@H](Cc1ccccc1)Oc2ccc(CCc3ccccc3)cc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCc2ccc(cc2)OC(Cc3ccccc3)C(=O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCc2ccc(cc2)O[C@@H](Cc3ccccc3)C(=O)O
CACTVS 3.341OC(=O)[CH](Cc1ccccc1)Oc2ccc(CCc3ccccc3)cc2
FormulaC23 H22 O3
Name(2S)-2-(4-phenethylphenoxy)-3-phenyl-propanoic acid
ChEMBLCHEMBL489075
DrugBank
ZINCZINC000040423527
PDB chain3ho0 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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PDB3ho0 New 2-Aryloxy-3-phenyl-propanoic Acids As Peroxisome Proliferator-Activated Receptors alpha/gamma Dual Agonists with Improved Potency and Reduced Adverse Effects on Skeletal Muscle Function
Resolution2.6 Å
Binding residue
(original residue number in PDB)		I279 F282 Q283 C285 Q286 S289 H323 H449 L453 M463 L469 Y473
Binding residue
(residue number reindexed from 1)		I73 F76 Q77 C79 Q80 S83 H117 H243 L247 M257 L263 Y267
Annotation score1
Binding affinityBindingDB: EC50=400nM
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:3ho0, PDBe:3ho0, PDBj:3ho0
PDBsum3ho0
PubMed19775169
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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