Structure of PDB 8b91 Chain A Binding Site BS02

Receptor Information
>8b91 Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIY
DMNSLMMGEDKIKFKQSKEVAIRIFQGAQFRSVEAVQEITEYAKSIPGFV
NLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLR
KPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIE
DIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIK
KTETLHPLLQE
Ligand information
Ligand IDQ4O
InChIInChI=1S/C23H17ClF4N2O4/c1-33-19-5-3-2-4-12(19)11-29-21(31)15-9-14(16(24)10-17(15)25)22(32)30-13-6-7-20(18(26)8-13)34-23(27)28/h2-10,23H,11H2,1H3,(H,29,31)(H,30,32)
InChIKeyOUEDXGFIUVZQDC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0COc1ccccc1CNC(=O)c2cc(c(cc2F)Cl)C(=O)Nc3ccc(c(c3)F)OC(F)F
CACTVS 3.385COc1ccccc1CNC(=O)c2cc(C(=O)Nc3ccc(OC(F)F)c(F)c3)c(Cl)cc2F
FormulaC23 H17 Cl F4 N2 O4
Name~{N}3-[4-[bis(fluoranyl)methoxy]-3-fluoranyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
ChEMBL
DrugBank
ZINC
PDB chain8b91 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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PDB8b91 Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		L255 F264 I281 G284 A285 R288 A292 M329 L333 I341 M348 M364
Binding residue
(residue number reindexed from 1)		L55 F64 I74 G77 A78 R81 A85 M122 L126 I134 M141 M157
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:8b91, PDBe:8b91, PDBj:8b91
PDBsum8b91
PubMed36542958
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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