Structure of PDB 6o67 Chain A Binding Site BS01

Receptor Information
>6o67 Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTL
LKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPK
FEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQAL
ELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHP
LLQEIYK
Ligand information
Ligand IDLO7
InChIInChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)/t17-/m0/s1
InChIKeyIRNJSRAGRIZIHD-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1ccc(nc1)C(=O)COc2ccc(C[CH]3SC(=O)NC3=O)cc2
OpenEye OEToolkits 2.0.7CCc1ccc(nc1)C(=O)COc2ccc(cc2)C[C@H]3C(=O)NC(=O)S3
CACTVS 3.385CCc1ccc(nc1)C(=O)COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2
ACDLabs 12.01c2(OCC(c1ccc(CC)cn1)=O)ccc(cc2)CC3SC(=O)NC3=O
OpenEye OEToolkits 2.0.7CCc1ccc(nc1)C(=O)COc2ccc(cc2)CC3C(=O)NC(=O)S3
FormulaC19 H18 N2 O4 S
NameMitoglitazone;
(5S)-5-({4-[2-(5-ethylpyridin-2-yl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
ChEMBL
DrugBank
ZINCZINC000001482950
PDB chain6o67 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6o67 Quantitative structural assessment of graded receptor agonism.
Resolution2.52 Å
Binding residue
(original residue number in PDB)		C285 F287 I341 S342 M364
Binding residue
(residue number reindexed from 1)		C68 F70 I124 S125 M147
Annotation score1
Binding affinityBindingDB: IC50=22300nM,EC50=657nM
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:6o67, PDBe:6o67, PDBj:6o67
PDBsum6o67
PubMed31611383
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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