Structure of PDB 6icj Chain A Binding Site BS02

Receptor Information
>6icj Chain A (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTKSPFVIYDMNSLMM
GEKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGV
HEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAV
KFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLK
LNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEI
YKDL
Ligand information
Ligand IDA0L
InChIInChI=1S/C31H34N6O4/c1-6-7-12-25-32-19(2)24(17-26-33-29(36-40-26)31(3,4)5)28(38)37(25)18-20-13-15-21(16-14-20)22-10-8-9-11-23(22)27-34-30(39)41-35-27/h8-11,13-16H,6-7,12,17-18H2,1-5H3,(H,34,35,39)
InChIKeyNFWXOLWPQYHMBW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCC1=NC(=C(Cc2onc(n2)C(C)(C)C)C(=O)N1Cc3ccc(cc3)c4ccccc4C5=NOC(=O)N5)C
ACDLabs 12.01c5(CC4=C(N=C(CCCC)N(Cc3ccc(c1c(cccc1)C=2NC(=O)ON=2)cc3)C4=O)C)nc(C(C)(C)C)no5
OpenEye OEToolkits 2.0.6CCCCC1=NC(=C(C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=O)N4)Cc5nc(no5)C(C)(C)C)C
FormulaC31 H34 N6 O4
Name2-butyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}pyrimidin-4(3H)-one
ChEMBLCHEMBL4546069
DrugBank
ZINC
PDB chain6icj Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6icj Crystal structure of PPARgamma with compound BR102375K
Resolution2.483 Å
Binding residue
(original residue number in PDB)		I281 F282 C285 R288 S289 A292 M329 L330 F363 M364 H449 L465 Y473
Binding residue
(residue number reindexed from 1)		I59 F60 C63 R66 S67 A70 M107 L108 F141 M142 H227 L243 Y251
Annotation score1
Binding affinityBindingDB: EC50=280nM
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:6icj, PDBe:6icj, PDBj:6icj
PDBsum6icj
PubMed
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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