Structure of PDB 6dgo Chain A Binding Site BS01

Receptor Information
>6dgo Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFKHKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQ
VTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFM
EPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLL
QALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMS
LHPLLQEIYK
Ligand information
Ligand IDGD4
InChIInChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)/t19-,24+/m0/s1
InChIKeyGXPHKUHSUJUWKP-YADARESESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1C(Oc2c(C1)c(C)c(O)c(c2C)C)(COc3ccc(cc3)CC4SC(NC4=O)=O)C
OpenEye OEToolkits 2.0.6Cc1c(c2c(c(c1O)C)CCC(O2)(C)COc3ccc(cc3)CC4C(=O)NC(=O)S4)C
CACTVS 3.385Cc1c(C)c2O[C](C)(CCc2c(C)c1O)COc3ccc(C[CH]4SC(=O)NC4=O)cc3
CACTVS 3.385Cc1c(C)c2O[C@](C)(CCc2c(C)c1O)COc3ccc(C[C@@H]4SC(=O)NC4=O)cc3
OpenEye OEToolkits 2.0.6Cc1c(c2c(c(c1O)C)CC[C@](O2)(C)COc3ccc(cc3)C[C@H]4C(=O)NC(=O)S4)C
FormulaC24 H27 N O5 S
Name(5S)-5-[(4-{[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]methoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione;
Troglitazone (isoform)
ChEMBL
DrugBank
ZINCZINC000000968276
PDB chain6dgo 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

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PDB6dgo Quantitative structural assessment of graded receptor agonism.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		C285 R288 S289 Y327 L330 I341 S342 M348 M364 H449 L453 Y473
Binding residue
(residue number reindexed from 1)		C71 R74 S75 Y113 L116 I127 S128 M134 M150 H235 L239 Y259
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.47,Kd=3.36uM
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:6dgo, PDBe:6dgo, PDBj:6dgo
PDBsum6dgo
PubMed31611383
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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