Structure of PDB 5y2t Chain B Binding Site BS01

Receptor Information
>5y2t Chain B (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAMGSESADLRALAKHLYDSYIKSFPLTKAKARAILTGSPFVIYDMNSLM
MGEDKIKFKHITKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLN
DQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGD
FMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDN
LLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETD
MSLHPLLQEIYKD
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 B 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)		L255 E259 F264 H266 I281 F282 C285 Q286 S289 H323 Y327 I341 M348 F363 M364 H449
Binding residue
(residue number reindexed from 1)		L49 E53 F58 H60 I69 F70 C73 Q74 S77 H111 Y115 I129 M136 F151 M152 H237
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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