Structure of PDB 7wox Chain A Binding Site BS01

Receptor Information
>7wox Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTL
LKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPK
FEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQAL
ELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHP
LLQEIYKD
Ligand information
Ligand ID5YW
InChIInChI=1S/C30H26N4O3/c1-2-19-37-27-15-14-26(34-28(35)16-9-22-7-4-3-5-8-22)20-25(27)21-33-30(36)24-12-10-23(11-13-24)29-31-17-6-18-32-29/h3-8,10-15,17-18,20H,2,19,21H2,1H3,(H,33,36)(H,34,35)
InChIKeyLLWADQIEAQTMON-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)NC(=O)C#Cc4ccccc4
CACTVS 3.385CCCOc1ccc(NC(=O)C#Cc2ccccc2)cc1CNC(=O)c3ccc(cc3)c4ncccn4
FormulaC30 H26 N4 O3
NameN-[[5-(3-phenylprop-2-ynoylamino)-2-propoxy-phenyl]methyl]-4-pyrimidin-2-yl-benzamide
ChEMBLCHEMBL5192047
DrugBank
ZINC
PDB chain7wox Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7wox Arylalkynyl amide-type peroxisome proliferator-activated receptor gamma (PPAR gamma )-selective antagonists covalently bind to the PPAR gamma ligand binding domain with a unique binding mode.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		G284 C285 F287 I326 Y327 I341 M364
Binding residue
(residue number reindexed from 1)		G67 C68 F70 I109 Y110 I124 M147
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:7wox, PDBe:7wox, PDBj:7wox
PDBsum7wox
PubMed35301139
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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