Structure of PDB 4xld Chain A Binding Site BS01

Receptor Information
>4xld 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]
MQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTSPFVIYDMNS
LMMGEDKIKFKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQ
VTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFM
EPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLL
QALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMS
LHPLLQEIYKDLY
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 chain4xld Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xld Combining `dry' co-crystallization and in situ diffraction to facilitate ligand screening by X-ray crystallography.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		F282 G284 C285 S289 H323 I341 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		F68 G70 C71 S75 H109 I127 M150 H235 Y259
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:4xld, PDBe:4xld, PDBj:4xld
PDBsum4xld
PubMed26249358
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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