Structure of PDB 8atz Chain A Binding Site BS01

Receptor Information
>8atz Chain A (length=276) 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
QLLQVIKKTETDMSLHPLLQEIYKDL
Ligand information
Ligand IDO86
InChIInChI=1S/C20H18ClN3O3S/c21-17-12-18(24-20(23-17)28-13-19(25)26)22-15-7-4-8-16(11-15)27-10-9-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,25,26)(H,22,23,24)
InChIKeySWNYGRWXDONBNB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CSc1nc(Cl)cc(Nc2cccc(OCCc3ccccc3)c2)n1
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CCOc2cccc(c2)Nc3cc(nc(n3)SCC(=O)O)Cl
FormulaC20 H18 Cl N3 O3 S
Name2-[4-chloranyl-6-[[3-(2-phenylethoxy)phenyl]amino]pyrimidin-2-yl]sulfanylethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8atz 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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PDB8atz Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L255 E259 F264 Q273 C285 R288 I341 S342 M348 L353
Binding residue
(residue number reindexed from 1)		L55 E59 F64 Q73 C85 R88 I141 S142 M148 L153
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:8atz, PDBe:8atz, PDBj:8atz
PDBsum8atz
PubMed37385602
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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