Structure of PDB 7efq Chain A Binding Site BS01

Receptor Information
>7efq Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGTTDKSPFVIYDMNSLMM
GEDKIKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLL
KYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKF
EFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALE
LQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPL
LQEIYK
Ligand information
Ligand IDJ3F
InChIInChI=1S/C26H29N3O5S/c1-4-29(5-2)18-8-11-20-21(16-24(30)34-22(20)15-18)28(3)12-13-33-19-9-6-17(7-10-19)14-23-25(31)27-26(32)35-23/h6-11,15-16,23H,4-5,12-14H2,1-3H3,(H,27,31,32)/t23-/m0/s1
InChIKeyLTRSSWCLZRFXEC-QHCPKHFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc2c(c1)OC(=O)C=C2N(C)CCOc3ccc(cc3)CC4C(=O)NC(=O)S4
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc2c(c1)OC(=O)C=C2N(C)CCOc3ccc(cc3)C[C@H]4C(=O)NC(=O)S4
CACTVS 3.385CCN(CC)c1ccc2c(OC(=O)C=C2N(C)CCOc3ccc(C[CH]4SC(=O)NC4=O)cc3)c1
CACTVS 3.385CCN(CC)c1ccc2c(OC(=O)C=C2N(C)CCOc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)c1
FormulaC26 H29 N3 O5 S
Name(5S)-5-[[4-[2-[[7-(diethylamino)-2-oxidanylidene-chromen-4-yl]-methyl-amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
ChEMBL
DrugBank
ZINC
PDB chain7efq Chain A Residue 501 [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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PDB7efq Synthesis of a Coumarin-Based PPAR gamma Fluorescence Probe for Competitive Binding Assay.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F282 C285 Q286 R288 S289 H323 I341 S342 F363 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		F64 C67 Q68 R70 S71 H105 I123 S124 F145 M146 H231 Y255
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:7efq, PDBe:7efq, PDBj:7efq
PDBsum7efq
PubMed33919837
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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