Structure of PDB 8hup Chain A Binding Site BS02

Receptor Information
>8hup Chain A (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYD
MNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAK
SIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTRE
FLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLL
NVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQ
LLQVIKKTETDMSLHPLLQEIYKDLY
Ligand information
Ligand IDKKB
InChIInChI=1S/C21H23F3O5S/c1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26/h4-10,17H,3,11-13H2,1-2H3,(H,25,26)/t17-/m1/s1
InChIKeyJWHYSEDOYMYMNM-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCO[C@H](COc1ccc(cc1)C(F)(F)F)CSc2ccc(c(c2)C)OCC(=O)O
OpenEye OEToolkits 2.0.7CCOC(COc1ccc(cc1)C(F)(F)F)CSc2ccc(c(c2)C)OCC(=O)O
CACTVS 3.385CCO[CH](COc1ccc(cc1)C(F)(F)F)CSc2ccc(OCC(O)=O)c(C)c2
CACTVS 3.385CCO[C@H](COc1ccc(cc1)C(F)(F)F)CSc2ccc(OCC(O)=O)c(C)c2
FormulaC21 H23 F3 O5 S
NameSeladelpar
ChEMBLCHEMBL230158
DrugBankDB12390
ZINCZINC000028704627
PDB chain8hup 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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PDB8hup Functional and Structural Insights into the Human PPAR alpha / delta / gamma Targeting Preferences of Anti-NASH Investigational Drugs, Lanifibranor, Seladelpar, and Elafibranor.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		E259 F264 H266 R280 G284 C285 R288 S289 I341 S342
Binding residue
(residue number reindexed from 1)		E58 F63 H65 R79 G83 C84 R87 S88 I140 S141
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:8hup, PDBe:8hup, PDBj:8hup
PDBsum8hup
PubMed37627519
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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