Structure of PDB 8b93 Chain B Binding Site BS02

Receptor Information
>8b93 Chain B (length=241) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTKSPFVIYDMNSL
MMGEEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYG
VHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFA
VKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQL
KLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETD
Ligand information
Ligand IDQ8F
InChIInChI=1S/C27H24ClF5N2O4/c1-15-9-18(27(31,32)33)4-6-24(15)35-26(37)20-11-21(23(30)12-22(20)28)25(36)34-13-16-3-5-19(29)10-17(16)14-39-8-7-38-2/h3-6,9-12H,7-8,13-14H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyPVTRYMNBUCBYEB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1cc(ccc1NC(=O)c2cc(c(cc2Cl)F)C(=O)NCc3ccc(cc3COCCOC)F)C(F)(F)F
CACTVS 3.385COCCOCc1cc(F)ccc1CNC(=O)c2cc(C(=O)Nc3ccc(cc3C)C(F)(F)F)c(Cl)cc2F
FormulaC27 H24 Cl F5 N2 O4
Name4-chloranyl-6-fluoranyl-~{N}1-[[4-fluoranyl-2-(2-methoxyethoxymethyl)phenyl]methyl]-~{N}3-[2-methyl-4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
ChEMBLCHEMBL5268912
DrugBank
ZINC
PDB chain8b93 Chain B 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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PDB8b93 Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		F282 C285 Q286 R288 S289 V293 H323 I326 Y327 L330 F363 H449 L453
Binding residue
(residue number reindexed from 1)		F61 C64 Q65 R67 S68 V72 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:8b93, PDBe:8b93, PDBj:8b93
PDBsum8b93
PubMed36542958
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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