Structure of PDB 8b92 Chain B Binding Site BS02

Receptor Information
>8b92 Chain B (length=239) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTSPFVIYDMNSL
MMGKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYG
VHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFA
VKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQL
KLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTE
Ligand information
Ligand IDQ5X
InChIInChI=1S/C25H21ClF2N2O4/c1-33-23-5-3-2-4-15(23)11-29-24(31)18-9-17(19(26)10-20(18)27)25(32)30-22-7-6-14(8-21(22)28)16-12-34-13-16/h2-10,16H,11-13H2,1H3,(H,29,31)(H,30,32)
InChIKeyIPAHVQOPXIBVGE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccccc1CNC(=O)c2cc(C(=O)Nc3ccc(cc3F)C4COC4)c(Cl)cc2F
OpenEye OEToolkits 3.1.0.0COc1ccccc1CNC(=O)c2cc(c(cc2F)Cl)C(=O)Nc3ccc(cc3F)C4COC4
FormulaC25 H21 Cl F2 N2 O4
Name4-chloranyl-6-fluoranyl-~{N}3-[2-fluoranyl-4-(oxetan-3-yl)phenyl]-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
ChEMBL
DrugBank
ZINC
PDB chain8b92 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8b92 Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		F282 C285 Q286 R288 S289 H323 I326 Y327 L330 F363 H449 L453
Binding residue
(residue number reindexed from 1)		F61 C64 Q65 R67 S68 H102 I105 Y106 L109 F142 H228 L232
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:8b92, PDBe:8b92, PDBj:8b92
PDBsum8b92
PubMed36542958
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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