Structure of PDB 8hum Chain A Binding Site BS02

Receptor Information
>8hum Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIY
DMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYA
KSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTR
EFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGL
LNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHV
QLLQVIKKTETDMSLHPLLQEIYKDLY
Ligand information
Ligand IDBJB
InChIInChI=1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)
InChIKeyOQDQIFQRNZIEEJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCCc1cc2cc(Cl)ccc2n1[S](=O)(=O)c3ccc4ncsc4c3
OpenEye OEToolkits 2.0.6c1cc2c(cc1S(=O)(=O)n3c4ccc(cc4cc3CCCC(=O)O)Cl)scn2
FormulaC19 H15 Cl N2 O4 S2
Name4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-yl]butanoic acid
ChEMBLCHEMBL4091374
DrugBankDB14801
ZINC
PDB chain8hum Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8hum Functional and Structural Insights into the Human PPAR alpha / delta / gamma Targeting Preferences of Anti-NASH Investigational Drugs, Lanifibranor, Seladelpar, and Elafibranor.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		F282 C285 R288 S289 H323 Y327 L330 F363 M364 H449 L469 Y473
Binding residue
(residue number reindexed from 1)		F82 C85 R88 S89 H123 Y127 L130 F163 M164 H249 L269 Y273
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:8hum, PDBe:8hum, PDBj:8hum
PDBsum8hum
PubMed37627519
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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