Structure of PDB 5ugm Chain B Binding Site BS01

Receptor Information
>5ugm Chain B (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 ID8A7
InChIInChI=1S/C24H20N2O4S2/c1-14-18(25-23(30-14)15-5-3-2-4-6-15)9-11-29-19-8-7-16(21-17(19)10-12-31-21)13-20-22(27)26-24(28)32-20/h2-8,10,12,20H,9,11,13H2,1H3,(H,26,27,28)
InChIKeyHAAXAFNSRADSMK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(nc(o1)c2ccccc2)CCOc3ccc(c4c3ccs4)CC5C(=O)NC(=O)S5
CACTVS 3.385Cc1oc(nc1CCOc2ccc(C[CH]3SC(=O)NC3=O)c4sccc24)c5ccccc5
ACDLabs 12.01c5ccc(c4oc(C)c(CCOc2ccc(c1c2ccs1)CC3SC(=O)NC3=O)n4)cc5
CACTVS 3.385Cc1oc(nc1CCOc2ccc(C[C@H]3SC(=O)NC3=O)c4sccc24)c5ccccc5
FormulaC24 H20 N2 O4 S2
Name(5R)-5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-1,3-thiazolidine-2,4-dione;
Edaglitazone
ChEMBLCHEMBL3990804
DrugBankDB06519
ZINC
PDB chain5ugm Chain B 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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PDB5ugm Cooperative cobinding of synthetic and natural ligands to the nuclear receptor PPAR gamma.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F264 C285 S289 H323 Y327 L330 I341 M364 K367 H449 L469 Y473
Binding residue
(residue number reindexed from 1)		F58 C79 S83 H117 Y121 L124 I135 M158 K161 H243 L263 Y267
Annotation score1
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:5ugm, PDBe:5ugm, PDBj:5ugm
PDBsum5ugm
PubMed30575522
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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