Structure of PDB 8huo Chain B Binding Site BS01

Receptor Information
>8huo Chain B (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVADLKAFSKHIYNAYLKNFNMTKKKARSILTGAPFVIHDIETLWQAEKG
LVWLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTL
LKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPK
FEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRAL
EFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHP
LLQEIYKD
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 chain8huo 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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PDB8huo Functional and Structural Insights into the Human PPAR alpha / delta / gamma Targeting Preferences of Anti-NASH Investigational Drugs, Lanifibranor, Seladelpar, and Elafibranor.
Resolution2.671 Å
Binding residue
(original residue number in PDB)		F246 C249 T253 H287 L303 V312 I328 F332 H413 M417 Y437
Binding residue
(residue number reindexed from 1)		F65 C68 T72 H106 L122 V131 I147 F151 H232 M236 Y256
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:8huo, PDBe:8huo, PDBj:8huo
PDBsum8huo
PubMed37627519
UniProtQ03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)

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