Structure of PDB 1knu Chain A Binding Site BS01

Receptor Information
>1knu Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMN
SLMMGEDKIKFKHKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDL
NDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFG
DFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQD
NLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTET
DMSLHPLLQEIYKDL
Ligand information
Ligand IDYPA
InChIInChI=1S/C25H25NO4/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
InChIKeyWUZIMDSVRIBNNI-DEOSSOPVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c4ccccc24)cc1)C(O)=O
CACTVS 3.341CCO[CH](Cc1ccc(OCCn2c3ccccc3c4ccccc24)cc1)C(O)=O
OpenEye OEToolkits 1.5.0CCOC(Cc1ccc(cc1)OCCn2c3ccccc3c4c2cccc4)C(=O)O
OpenEye OEToolkits 1.5.0CCO[C@@H](Cc1ccc(cc1)OCCn2c3ccccc3c4c2cccc4)C(=O)O
ACDLabs 10.04O=C(O)C(OCC)Cc4ccc(OCCn3c1ccccc1c2c3cccc2)cc4
FormulaC25 H25 N O4
Name(S)-3-(4-(2-CARBAZOL-9-YL-ETHOXY)-PHENYL)-2-ETHOXY-PROPIONIC ACID
ChEMBLCHEMBL86658
DrugBankDB04270
ZINCZINC000001910340
PDB chain1knu 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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PDB1knu Novel tricyclic-alpha-alkyloxyphenylpropionic acids: dual PPARalpha/gamma agonists with hypolipidemic and antidiabetic activity
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F282 C285 Q286 R288 S289 H323 I341 S342 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		F71 C74 Q75 R77 S78 H112 I130 S131 M153 H238 Y262
Annotation score1
Binding affinityBindingDB: EC50=170nM,Kd=170nM
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:1knu, PDBe:1knu, PDBj:1knu
PDBsum1knu
PubMed11831892
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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