Structure of PDB 3fej Chain A Binding Site BS02

Receptor Information
>3fej 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
MGEDKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLK
YGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFE
FAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALEL
QLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLL
QEIYKDLY
Ligand information
Ligand IDCTM
InChIInChI=1S/C22H22ClNO4S/c1-3-27-20(22(25)26)11-16-6-9-19(10-14(16)2)28-12-18-13-29-21(24-18)15-4-7-17(23)8-5-15/h4-10,13,20H,3,11-12H2,1-2H3,(H,25,26)/t20-/m0/s1
InChIKeyOTUKSARQRIIQDU-FQEVSTJZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCO[C@@H](Cc1ccc(OCc2csc(n2)c3ccc(Cl)cc3)cc1C)C(O)=O
ACDLabs 10.04O=C(O)C(OCC)Cc3c(cc(OCc1nc(sc1)c2ccc(Cl)cc2)cc3)C
OpenEye OEToolkits 1.5.0CCO[C@@H](Cc1ccc(cc1C)OCc2csc(n2)c3ccc(cc3)Cl)C(=O)O
CACTVS 3.341CCO[CH](Cc1ccc(OCc2csc(n2)c3ccc(Cl)cc3)cc1C)C(O)=O
OpenEye OEToolkits 1.5.0CCOC(Cc1ccc(cc1C)OCc2csc(n2)c3ccc(cc3)Cl)C(=O)O
FormulaC22 H22 Cl N O4 S
Name(2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid;
3-{4-[2-(4-Chloro-phenyl)-thiazol-4-ylmethoxy]-2-methyl-phenyl}-2-(S)-ethoxy-propionic acid
ChEMBL
DrugBank
ZINCZINC000003947979
PDB chain3fej Chain A Residue 1 [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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PDB3fej Design and biological evaluation of novel, balanced dual PPARalpha/gamma agonists
Resolution2.01 Å
Binding residue
(original residue number in PDB)		F282 C285 R288 S289 H323 Y327 L330 M348 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		F63 C66 R69 S70 H104 Y108 L111 M129 M145 H230 Y254
Annotation score1
Binding affinityMOAD: ic50=0.74uM
PDBbind-CN: -logKd/Ki=6.13,IC50=0.74uM
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:3fej, PDBe:3fej, PDBj:3fej
PDBsum3fej
PubMed19326383
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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