Structure of PDB 8pbo Chain A Binding Site BS01

Receptor Information
>8pbo Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDM
NSLMMGEDKIKFKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLN
DQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGD
FMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDN
LLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETD
MSLHPLLQEIYKDLY
Ligand information
Ligand IDY5I
InChIInChI=1S/C21H20F2N2O4S/c1-13-24-25-21(30-13)15-4-7-19(18(23)11-15)29-10-2-9-28-16-6-3-14(17(22)12-16)5-8-20(26)27/h3-4,6-7,11-12H,2,5,8-10H2,1H3,(H,26,27)
InChIKeyGKRRPRIZEADZRR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nnc(s1)c2ccc(c(c2)F)OCCCOc3ccc(c(c3)F)CCC(=O)O
CACTVS 3.385Cc1sc(nn1)c2ccc(OCCCOc3ccc(CCC(O)=O)c(F)c3)c(F)c2
FormulaC21 H20 F2 N2 O4 S
Name3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8pbo 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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PDB8pbo Prospective de novo drug design with deep interactome learning.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		E259 F264 G284 C285 S289 H323 L330 V339 I341 M348 M364 H449 Y473
Binding residue
(residue number reindexed from 1)		E57 F62 G72 C73 S77 H111 L118 V127 I129 M136 M152 H237 Y261
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:8pbo, PDBe:8pbo, PDBj:8pbo
PDBsum8pbo
PubMed38649351
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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