Structure of PDB 3fei Chain A Binding Site BS02

Receptor Information
>3fei Chain A (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLKSLAKRIYEAYLKNFNMNKVKARVILSPFVIHDMETLCMAEKEAEVRI
FHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLLKYGVYEAIFAMLS
SVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKFDFAMKFNALELDD
SDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLRLHLQSNHPDDIFL
FPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPLLQEIYRDMY
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 chain3fei 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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PDB3fei Design and biological evaluation of novel, balanced dual PPARalpha/gamma agonists
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F273 C275 C276 S280 Y314 F318 M330 V332 M355 H440 Y464
Binding residue
(residue number reindexed from 1)		F51 C53 C54 S58 Y92 F96 M108 V110 M133 H218 Y242
Annotation score1
Binding affinityMOAD: ic50=0.02uM
PDBbind-CN: -logKd/Ki=7.70,IC50=0.02uM
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:3fei, PDBe:3fei, PDBj:3fei
PDBsum3fei
PubMed19326383
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

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