Structure of PDB 5y2t Chain A Binding Site BS01

Receptor Information
>5y2t 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
MGEDKIKQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQV
TLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFME
PKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQ
ALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSL
HPLLQEIYKDL
Ligand information
Ligand ID8LX
InChIInChI=1S/C24H24N4O5S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,29,30)/t20-/m0/s1
InChIKeyCHHXEZSCHQVSRE-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(CCOc1ccc(cc1)C[C@H]2C(=O)NC(=O)S2)c3cc(ncn3)Oc4ccc(cc4)OC
OpenEye OEToolkits 2.0.6CN(CCOc1ccc(cc1)CC2C(=O)NC(=O)S2)c3cc(ncn3)Oc4ccc(cc4)OC
CACTVS 3.385COc1ccc(Oc2cc(ncn2)N(C)CCOc3ccc(C[CH]4SC(=O)NC4=O)cc3)cc1
CACTVS 3.385COc1ccc(Oc2cc(ncn2)N(C)CCOc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)cc1
FormulaC24 H24 N4 O5 S
Name(5S)-5-[[4-[2-[[6-(4-methoxyphenoxy)pyrimidin-4-yl]-methyl-amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;
Lobeglitazone
ChEMBL
DrugBank
ZINCZINC000033972993
PDB chain5y2t 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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PDB5y2t Structures of PPAR gamma complexed with lobeglitazone and pioglitazone reveal key determinants for the recognition of antidiabetic drugs
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G258 F282 G284 C285 Q286 S289 H323 I341 M348 H449 Y473
Binding residue
(residue number reindexed from 1)		G52 F67 G69 C70 Q71 S74 H108 I126 M133 H234 Y258
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:5y2t, PDBe:5y2t, PDBj:5y2t
PDBsum5y2t
PubMed29203903
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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