Structure of PDB 3r8i Chain A Binding Site BS01

Receptor Information
>3r8i 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 IDXCX
InChIInChI=1S/C26H34N2O4/c1-4-5-6-7-10-18-28(25-27-22-11-8-9-12-23(22)31-25)19-17-20-13-15-21(16-14-20)32-26(2,3)24(29)30/h8-9,11-16H,4-7,10,17-19H2,1-3H3,(H,29,30)
InChIKeyMMVUCPZZXMPIPE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C(Oc1ccc(cc1)CCN(c2nc3ccccc3o2)CCCCCCC)(C)C
OpenEye OEToolkits 1.7.0CCCCCCCN(CCc1ccc(cc1)OC(C)(C)C(=O)O)c2nc3ccccc3o2
CACTVS 3.370CCCCCCCN(CCc1ccc(OC(C)(C)C(O)=O)cc1)c2oc3ccccc3n2
FormulaC26 H34 N2 O4
Name2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy)-2-methylpropanoic acid
ChEMBLCHEMBL477312
DrugBank
ZINCZINC000044431001
PDB chain3r8i 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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PDB3r8i Synthesis, characterization and biological evaluation of ureidofibrate-like derivatives endowed with peroxisome proliferator-activated receptor activity.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I281 C285 R288 S289 H323 L340 I341 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		I75 C79 R82 S83 H117 L134 I135 M158 H243 Y267
Annotation score1
Binding affinityMOAD: Kd=4.5uM
PDBbind-CN: -logKd/Ki=5.35,Kd=4.5uM
BindingDB: EC50=110nM,Kd=4500nM
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:3r8i, PDBe:3r8i, PDBj:3r8i
PDBsum3r8i
PubMed22081932
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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