Structure of PDB 3b0q Chain A Binding Site BS01

Receptor Information
>3b0q Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDM
NSLMMGEDKSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQ
VTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFM
EPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLL
QALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMS
LHPLLQEIYKDL
Ligand information
Ligand IDMC5
InChIInChI=1S/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)/t19-/m0/s1
InChIKeyPKWDZWYVIHVNKS-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.370Fc1ccccc1COc2ccc3cc(C[CH]4SC(=O)NC4=O)ccc3c2
OpenEye OEToolkits 1.7.2c1ccc(c(c1)COc2ccc3cc(ccc3c2)CC4C(=O)NC(=O)S4)F
CACTVS 3.370Fc1ccccc1COc2ccc3cc(C[C@@H]4SC(=O)NC4=O)ccc3c2
ACDLabs 12.01Fc1ccccc1COc3ccc2cc(ccc2c3)CC4SC(=O)NC4=O
OpenEye OEToolkits 1.7.2c1ccc(c(c1)COc2ccc3cc(ccc3c2)C[C@H]4C(=O)NC(=O)S4)F
FormulaC21 H16 F N O3 S
Name(5S)-5-({6-[(2-fluorobenzyl)oxy]naphthalen-2-yl}methyl)-1,3-thiazolidine-2,4-dione;
Netoglitazone
ChEMBL
DrugBank
ZINCZINC000003633833
PDB chain3b0q Chain A Residue 1 [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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PDB3b0q Crystal structure of human PPAR gamma in complex with MCC555
Resolution2.1 Å
Binding residue
(original residue number in PDB)		C285 S289 H323 L330 V339 I341 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		C71 S75 H109 L116 V125 I127 M150 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:3b0q, PDBe:3b0q, PDBj:3b0q
PDBsum3b0q
PubMed
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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