Structure of PDB 5ycn Chain A Binding Site BS02

Receptor Information
>5ycn Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMN
SLMMGEDKQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQ
VTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFM
EPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLL
QALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMS
LHPLLQEIYKDLY
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 chain5ycn Chain A 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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PDB5ycn Structural Basis for the Enhanced Anti-Diabetic Efficacy of Lobeglitazone on PPAR gamma.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		L255 R280 I281 F282 C285 S289 H323 I341 H449 Y473
Binding residue
(residue number reindexed from 1)		L52 R66 I67 F68 C71 S75 H109 I127 H235 Y259
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:5ycn, PDBe:5ycn, PDBj:5ycn
PDBsum5ycn
PubMed29311579
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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