Structure of PDB 8aty Chain A Binding Site BS02

Receptor Information
>8aty 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 IDO7O
InChIInChI=1S/C16H16ClN3O2S/c17-13-8-14(20-16(19-13)23-9-15(21)22)18-12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-8H,1-2,4,6,9H2,(H,21,22)(H,18,19,20)
InChIKeyBPCUCWYWVVQEIW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc2c(c(c1)Nc3cc(nc(n3)SCC(=O)O)Cl)CCCC2
CACTVS 3.385OC(=O)CSc1nc(Cl)cc(Nc2cccc3CCCCc23)n1
FormulaC16 H16 Cl N3 O2 S
Name2-[4-chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid
ChEMBLCHEMBL4575123
DrugBank
ZINC
PDB chain8aty 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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PDB8aty Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E259 I262 F264 R280 G284 R288 I341 S342 M348
Binding residue
(residue number reindexed from 1)		E59 I62 F64 R80 G84 R88 I141 S142 M148
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:8aty, PDBe:8aty, PDBj:8aty
PDBsum8aty
PubMed37385602
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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