Structure of PDB 6onj Chain A Binding Site BS02

Receptor Information
>6onj Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTSPFVIYDMNSLMMGEDKI
KHITPLEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLK
YGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFE
FAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALEL
QLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLL
QEIYKDLY
Ligand information
Ligand IDBRL
InChIInChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/t15-/m0/s1
InChIKeyYASAKCUCGLMORW-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(CCOc1ccc(C[CH]2SC(=O)NC2=O)cc1)c3ccccn3
ACDLabs 10.04O=C1NC(=O)SC1Cc3ccc(OCCN(c2ncccc2)C)cc3
OpenEye OEToolkits 1.5.0CN(CCOc1ccc(cc1)C[C@H]2C(=O)NC(=O)S2)c3ccccn3
CACTVS 3.341CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c3ccccn3
OpenEye OEToolkits 1.5.0CN(CCOc1ccc(cc1)CC2C(=O)NC(=O)S2)c3ccccn3
FormulaC18 H19 N3 O3 S
Name2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL);
BRL49653;
ROSIGLITAZONE
ChEMBLCHEMBL121106
DrugBank
ZINCZINC000000968328
PDB chain6onj 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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PDB6onj A molecular switch regulating transcriptional repression and activation of PPAR gamma.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I281 F282 G284 C285 S289 H323 L330 I341 M348 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		I62 F63 G65 C66 S70 H104 L111 I122 M129 M145 H230 Y254
Annotation score1
Binding affinityBindingDB: EC50=40nM,IC50=1.000000nM,Ki=8nM,Kd=0.145000nM
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:6onj, PDBe:6onj, PDBj:6onj
PDBsum6onj
PubMed32075969
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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