Structure of PDB 6o68 Chain A Binding Site BS01

Receptor Information
>6o68 Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQV
TLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFME
PKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQ
ALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSL
HPLLQEIYKDL
Ligand information
Ligand IDLO4
InChIInChI=1S/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15/h5-8,23H,2-4,9-12H2,1H3,(H,19,20,21)
InChIKeyVYHNBSGGAFFFLO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CCCCC1)COc2ccc(cc2)CC3=SC(=O)NC3=O
ACDLabs 12.01c2(OCC1(C)CCCCC1)ccc(cc2)CC=3C(NC(=O)S=3)=O
CACTVS 3.385CC1(CCCCC1)COc2ccc(CC3=[SH]C(=O)NC3=O)cc2
FormulaC18 H23 N O3 S
NameCiglitazone;
5-({4-[(1-methylcyclohexyl)methoxy]phenyl}methyl)-2H-1lambda~4~,3-thiazole-2,4(3H)-dione
ChEMBL
DrugBank
ZINC
PDB chain6o68 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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PDB6o68 Quantitative structural assessment of graded receptor agonism.
Resolution2.78 Å
Binding residue
(original residue number in PDB)		G284 C285 R288 I341 M364
Binding residue
(residue number reindexed from 1)		G69 C70 R73 I126 M149
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.99,Kd=10.3uM
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:6o68, PDBe:6o68, PDBj:6o68
PDBsum6o68
PubMed31611383
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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