Structure of PDB 8cpi Chain A Binding Site BS02

Receptor Information
>8cpi 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]
SMQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIY
DMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYA
KSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTR
EFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGL
LNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHV
QLLQVIKKTETDMSLHPLLQEIYKDLY
Ligand information
Ligand IDWY1
InChIInChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeySZRPDCCEHVWOJX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cccc(c1C)Nc2cc(nc(n2)SCC(=O)O)Cl
CACTVS 3.385Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C
ACDLabs 12.01O=C(O)CSc1nc(cc(Cl)n1)Nc2cccc(c2C)C
FormulaC14 H14 Cl N3 O2 S
Name2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID
ChEMBLCHEMBL295416
DrugBank
ZINCZINC000000001963
PDB chain8cpi 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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PDB8cpi Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E259 F264 G284 I341
Binding residue
(residue number reindexed from 1)		E59 F64 G84 I141
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:8cpi, PDBe:8cpi, PDBj:8cpi
PDBsum8cpi
PubMed37385602
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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