Structure of PDB 6ilq Chain A Binding Site BS02

Receptor Information
>6ilq Chain A (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTSPFVIYDMNSLMMV
AIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIY
TMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNAL
ELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPE
SSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETSLHPLLQEIYKDL
Ligand information
Ligand IDAE0
InChIInChI=1S/C30H34N4O5/c1-5-7-12-25-31-27(19(3)4)24(17-26(35)38-6-2)29(36)34(25)18-20-13-15-21(16-14-20)22-10-8-9-11-23(22)28-32-30(37)39-33-28/h8-11,13-16,19H,5-7,12,17-18H2,1-4H3,(H,32,33,37)
InChIKeyAGTBDYUKVYUOHD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCC1=NC(=C(C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)CC(=O)OCC)C(C)C
ACDLabs 12.01C(CC=1C(N(C(CCCC)=NC=1C(C)C)Cc2ccc(cc2)c3ccccc3C4=NOC(N4)=O)=O)(=O)OCC
CACTVS 3.385CCCCC1=NC(=C(CC(=O)OCC)C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)C(C)C
FormulaC30 H34 N4 O5
Nameethyl [2-butyl-6-oxo-1-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}-4-(propan-2-yl)-1,6-dihydropyrimidin-5-yl]acetate
ChEMBLCHEMBL4546437
DrugBank
ZINC
PDB chain6ilq Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6ilq Identification of BR101549 as a lead candidate of non-TZD PPAR gamma agonist for the treatment of type 2 diabetes: Proof-of-concept evaluation and SAR.
Resolution2.408 Å
Binding residue
(original residue number in PDB)		C285 R288 S289 A292 I326 M329 I341 E343 M364
Binding residue
(residue number reindexed from 1)		C58 R61 S62 A65 I99 M102 I114 E116 M137
Annotation score1
Binding affinityMOAD: ic50=0.44uM
PDBbind-CN: -logKd/Ki=6.36,IC50=0.44uM
BindingDB: IC50=440nM,EC50=1730nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6ilq, PDBe:6ilq, PDBj:6ilq
PDBsum6ilq
PubMed30594432
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

[Back to BioLiP]