Structure of PDB 8b94 Chain A Binding Site BS02

Receptor Information
>8b94 Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIY
DMNSLMMGEDKIKFKHISKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGF
VNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSL
RKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPI
EDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVI
KKTETHPLLQ
Ligand information
Ligand IDQ5O
InChIInChI=1S/C23H17ClF4N2O3/c1-12-8-15(33-23(27)28)6-7-20(12)30-22(32)16-9-17(19(26)10-18(16)24)21(31)29-11-13-2-4-14(25)5-3-13/h2-10,23H,11H2,1H3,(H,29,31)(H,30,32)
InChIKeyNFAGOVIQVGGRKR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1cc(ccc1NC(=O)c2cc(c(cc2Cl)F)C(=O)NCc3ccc(cc3)F)OC(F)F
CACTVS 3.385Cc1cc(OC(F)F)ccc1NC(=O)c2cc(c(F)cc2Cl)C(=O)NCc3ccc(F)cc3
FormulaC23 H17 Cl F4 N2 O3
Name~{N}3-[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
ChEMBLCHEMBL5267263
DrugBank
ZINC
PDB chain8b94 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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PDB8b94 Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		F282 C285 Q286 R288 S289 H323 I326 M329 L330 F363 L453
Binding residue
(residue number reindexed from 1)		F76 C79 Q80 R82 S83 H117 I120 M123 L124 F157 L247
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:8b94, PDBe:8b94, PDBj:8b94
PDBsum8b94
PubMed36542958
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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