Structure of PDB 8b95 Chain A Binding Site BS02

Receptor Information
>8b95 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
DMNSLMMGEDKIKFKHIKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFV
NLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLR
KPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIE
DIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIK
KTESLHPLLQ
Ligand information
Ligand IDQ4C
InChIInChI=1S/C25H22ClF3N4O3/c1-14-8-16(33-4-6-36-7-5-33)13-30-23(14)32-25(35)17-10-18(21(28)11-19(17)26)24(34)31-12-15-2-3-20(27)22(29)9-15/h2-3,8-11,13H,4-7,12H2,1H3,(H,31,34)(H,30,32,35)
InChIKeyGBAXCPGBQNNUHB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1cc(cnc1NC(=O)c2cc(c(cc2Cl)F)C(=O)NCc3ccc(c(c3)F)F)N4CCOCC4
CACTVS 3.385Cc1cc(cnc1NC(=O)c2cc(c(F)cc2Cl)C(=O)NCc3ccc(F)c(F)c3)N4CCOCC4
FormulaC25 H22 Cl F3 N4 O3
Name~{N}1-[[3,4-bis(fluoranyl)phenyl]methyl]-4-chloranyl-6-fluoranyl-~{N}3-(3-methyl-5-morpholin-4-yl-pyridin-2-yl)benzene-1,3-dicarboxamide
ChEMBLCHEMBL5271038
DrugBank
ZINC
PDB chain8b95 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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PDB8b95 Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		F282 C285 Q286 R288 S289 A292 H323 I326 Y327 M329 L330 F363 L453
Binding residue
(residue number reindexed from 1)		F75 C78 Q79 R81 S82 A85 H116 I119 Y120 M122 L123 F156 L246
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:8b95, PDBe:8b95, PDBj:8b95
PDBsum8b95
PubMed36542958
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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