Structure of PDB 3t03 Chain A Binding Site BS02

Receptor Information
>3t03 Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGE
DKIKFKHIQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLN
DQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGD
FMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDN
LLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETD
MSLHPLLQEIYKDLY
Ligand information
Ligand ID3T0
InChIInChI=1S/C19H16BrNO3S/c1-12-3-5-13(6-4-12)11-21-18(22)17(25-19(21)23)10-14-9-15(20)7-8-16(14)24-2/h3-10H,11H2,1-2H3/b17-10-
InChIKeyAMLZLORVKZAHOH-YVLHZVERSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)CN2C(=O)/C(=C/c3cc(ccc3OC)Br)/SC2=O
CACTVS 3.370COc1ccc(Br)cc1C=C2SC(=O)N(Cc3ccc(C)cc3)C2=O
OpenEye OEToolkits 1.7.2Cc1ccc(cc1)CN2C(=O)C(=Cc3cc(ccc3OC)Br)SC2=O
CACTVS 3.370COc1ccc(Br)cc1\C=C2/SC(=O)N(Cc3ccc(C)cc3)C2=O
ACDLabs 12.01O=C1S/C(C(=O)N1Cc2ccc(cc2)C)=C\c3cc(Br)ccc3OC
FormulaC19 H16 Br N O3 S
Name(5Z)-5-(5-bromo-2-methoxybenzylidene)-3-(4-methylbenzyl)-1,3-thiazolidine-2,4-dione
ChEMBL
DrugBank
ZINCZINC000095644665
PDB chain3t03 Chain A Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3t03 GQ-16, a novel peroxisome proliferator-activated receptor (PPAR gamma) ligand, promotes insulin sensitization without weight gain.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I309 C313 R316 S317 A320 I354 L361 L381 F391 M392
Binding residue
(residue number reindexed from 1)		I69 C73 R76 S77 A80 I114 L121 L141 F151 M152
Annotation score1
Binding affinityMOAD: Ki=160nM
PDBbind-CN: -logKd/Ki=6.80,Ki=160nM
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:3t03, PDBe:3t03, PDBj:3t03
PDBsum3t03
PubMed22584573
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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