Structure of PDB 3gbk Chain A Binding Site BS01

Receptor Information
>3gbk Chain A (length=271) 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
KKTETDMSLHPLLQEIYKDLY
Ligand information
Ligand ID2PQ
InChIInChI=1S/C38H41NO5/c1-4-11-30-26-31(36(40)29-19-17-28(18-20-29)27-12-6-5-7-13-27)21-22-34(30)43-25-10-24-39-23-9-14-32-33(39)15-8-16-35(32)44-38(2,3)37(41)42/h5-8,12-13,15-22,26H,4,9-11,14,23-25H2,1-3H3,(H,41,42)
InChIKeyJWJGBYOYIUOQEB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCc1cc(ccc1OCCCN2CCCc3c2cccc3OC(C)(C)C(=O)O)C(=O)c4ccc(cc4)c5ccccc5
ACDLabs 10.04O=C(O)C(Oc1cccc2c1CCCN2CCCOc5ccc(C(=O)c4ccc(c3ccccc3)cc4)cc5CCC)(C)C
CACTVS 3.341CCCc1cc(ccc1OCCCN2CCCc3c(OC(C)(C)C(O)=O)cccc23)C(=O)c4ccc(cc4)c5ccccc5
FormulaC38 H41 N O5
Name2-[(1-{3-[4-(biphenyl-4-ylcarbonyl)-2-propylphenoxy]propyl}-1,2,3,4-tetrahydroquinolin-5-yl)oxy]-2-methylpropanoic acid
ChEMBLCHEMBL508163
DrugBank
ZINCZINC000042834179
PDB chain3gbk Chain A Residue 1385 [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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PDB3gbk Design and structural analysis of novel pharmacophores for potent and selective peroxisome proliferator-activated receptor gamma agonists
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L255 E259 F282 G284 C285 Q286 R288 S289 H323 L330 I341 F363 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		L49 E53 F76 G78 C79 Q80 R82 S83 H117 L124 I135 F157 M158 H243 Y267
Annotation score1
Binding affinityBindingDB: EC50=50nM
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:3gbk, PDBe:3gbk, PDBj:3gbk
PDBsum3gbk
PubMed19301897
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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