Structure of PDB 4o8f Chain B Binding Site BS01
Receptor Information
>4o8f Chain B (length=249) Species:
9606
(Homo sapiens) [
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ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLK
YGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLAKPFGDFMEPKFE
FAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALEL
QLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIHPLLQEIYKDLY
Ligand information
Ligand ID
BRL
InChI
InChI=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
InChIKey
YASAKCUCGLMORW-HNNXBMFYSA-N
SMILES
Software
SMILES
CACTVS 3.341
CN(CCOc1ccc(C[CH]2SC(=O)NC2=O)cc1)c3ccccn3
ACDLabs 10.04
O=C1NC(=O)SC1Cc3ccc(OCCN(c2ncccc2)C)cc3
OpenEye OEToolkits 1.5.0
CN(CCOc1ccc(cc1)C[C@H]2C(=O)NC(=O)S2)c3ccccn3
CACTVS 3.341
CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c3ccccn3
OpenEye OEToolkits 1.5.0
CN(CCOc1ccc(cc1)CC2C(=O)NC(=O)S2)c3ccccn3
Formula
C18 H19 N3 O3 S
Name
2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL);
BRL49653;
ROSIGLITAZONE
ChEMBL
CHEMBL121106
DrugBank
ZINC
ZINC000000968328
PDB chain
4o8f Chain B Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
4o8f
Structural basis of the transactivation deficiency of the human PPAR gamma F360L mutant associated with familial partial lipodystrophy.
Resolution
2.6 Å
Binding residue
(original residue number in PDB)
I281 G284 C285 S289 H323 V339 I341 M348 F363 M364 H449 L453 L469 Y473
Binding residue
(residue number reindexed from 1)
I62 G65 C66 S70 H104 V120 I122 M129 F144 M145 H230 L234 L241 Y245
Annotation score
1
Binding affinity
BindingDB: 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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Cellular Component
External links
PDB
RCSB:4o8f
,
PDBe:4o8f
,
PDBj:4o8f
PDBsum
4o8f
PubMed
25004973
UniProt
P37231
|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)
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