Structure of PDB 8dsy Chain A Binding Site BS01

Receptor Information
>8dsy Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMM
GEDKIKKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLL
KYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKF
EFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALE
LQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPL
LQEIYK
Ligand information
Ligand IDTJC
InChIInChI=1S/C31H33ClN2O4/c1-19-20(2)34(17-22-8-12-26(32)28(14-22)38-18-29(35)36)27-13-9-23(15-25(19)27)30(37)33-16-21-6-10-24(11-7-21)31(3,4)5/h6-15H,16-18H2,1-5H3,(H,33,37)(H,35,36)
InChIKeyQBNWQJLTDJWRLS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(C)(C)c1ccc(cc1)CNC(=O)c1cc2c(cc1)n(Cc1ccc(Cl)c(OCC(=O)O)c1)c(C)c2C
CACTVS 3.385Cc1n(Cc2ccc(Cl)c(OCC(O)=O)c2)c3ccc(cc3c1C)C(=O)NCc4ccc(cc4)C(C)(C)C
OpenEye OEToolkits 2.0.7Cc1c(n(c2c1cc(cc2)C(=O)NCc3ccc(cc3)C(C)(C)C)Cc4ccc(c(c4)OCC(=O)O)Cl)C
FormulaC31 H33 Cl N2 O4
Name{5-[(5-{[(4-tert-butylphenyl)methyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}acetic acid
ChEMBL
DrugBank
ZINC
PDB chain8dsy Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8dsy Biochemical and structural basis for the pharmacological inhibition of nuclear hormone receptor PPAR gamma by inverse agonists.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		C313 R316 S317 H351 I354 Y355 L358 V367 I369 S370 M392 K395 H477
Binding residue
(residue number reindexed from 1)		C67 R70 S71 H105 I108 Y109 L112 V121 I123 S124 M146 K149 H231
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8dsy, PDBe:8dsy, PDBj:8dsy
PDBsum8dsy
PubMed36179791
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

[Back to BioLiP]