Structure of PDB 8huq Chain A Binding Site BS02

Receptor Information
>8huq Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLKSLAKRIYEAYLKNFNMNKVKARVILSGPPFVIHDMETLCMAEKTLVA
KLVNKEAEVRIFHCCQCTSVETVTELTEFAKAIPGFANLDLNDQVTLLKY
GVYEAIFAMLSSVMNKDGMLVAYGNGFITREFLKSLRKPFCDIMEPKFDF
AMKFNALELDDSDISLFVAAIICCGDRPGLLNVGHIEKMQEGIVHVLRLH
LQSNHPDDIFLFPKLLQKMADLRQLVTEHAQLVQIIKKTESDAALHPLLQ
EIYRDMY
Ligand information
Ligand IDMUO
InChIInChI=1S/C22H24O4S/c1-14-12-16(13-15(2)20(14)26-22(3,4)21(24)25)6-11-19(23)17-7-9-18(27-5)10-8-17/h6-13H,1-5H3,(H,24,25)/b11-6+
InChIKeyAFLFKFHDSCQHOL-IZZDOVSWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CSc1ccc(cc1)C(=O)/C=C/c2cc(C)c(OC(C)(C)C(O)=O)c(C)c2
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1OC(C)(C)C(=O)O)C)C=CC(=O)c2ccc(cc2)SC
CACTVS 3.385CSc1ccc(cc1)C(=O)C=Cc2cc(C)c(OC(C)(C)C(O)=O)c(C)c2
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1OC(C)(C)C(=O)O)C)/C=C/C(=O)c2ccc(cc2)SC
FormulaC22 H24 O4 S
Name2-[2,6-dimethyl-4-[(~{E})-3-(4-methylsulfanylphenyl)-3-oxidanylidene-prop-1-enyl]phenoxy]-2-methyl-propanoic acid;
elafibranor
ChEMBLCHEMBL3707395
DrugBankDB05187
ZINCZINC000114643710
PDB chain8huq Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8huq Functional and Structural Insights into the Human PPAR alpha / delta / gamma Targeting Preferences of Anti-NASH Investigational Drugs, Lanifibranor, Seladelpar, and Elafibranor.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		F273 C276 Q277 S280 Y314 F318 V332 I354 M355 H440 Y464
Binding residue
(residue number reindexed from 1)		F62 C65 Q66 S69 Y103 F107 V121 I143 M144 H229 Y253
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:8huq, PDBe:8huq, PDBj:8huq
PDBsum8huq
PubMed37627519
UniProtQ07869|PPARA_HUMAN Peroxisome proliferator-activated receptor alpha (Gene Name=PPARA)

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