Structure of PDB 8b8y Chain A Binding Site BS02

Receptor Information
>8b8y Chain A (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIY
DMNSLMMGEDKSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLN
DQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGD
FMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDN
LLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTEHP
LLQE
Ligand information
Ligand IDQ33
InChIInChI=1S/C21H16Cl2N2O2/c22-18-12-15(20(26)24-13-14-7-3-1-4-8-14)11-17(19(18)23)21(27)25-16-9-5-2-6-10-16/h1-12H,13H2,(H,24,26)(H,25,27)
InChIKeyJMJCTRILCXRIOZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CNC(=O)c2cc(c(c(c2)Cl)Cl)C(=O)Nc3ccccc3
CACTVS 3.385Clc1cc(cc(C(=O)Nc2ccccc2)c1Cl)C(=O)NCc3ccccc3
FormulaC21 H16 Cl2 N2 O2
Name4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide
ChEMBLCHEMBL5289955
DrugBank
ZINC
PDB chain8b8y Chain A Residue 1001 [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]
PDB8b8y Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F282 C285 Q286 R288 S289 H323 I326 Y327 L330 F363 H449 L453
Binding residue
(residue number reindexed from 1)		F70 C73 Q74 R76 S77 H111 I114 Y115 L118 F151 H237 L241
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:8b8y, PDBe:8b8y, PDBj:8b8y
PDBsum8b8y
PubMed36542958
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

[Back to BioLiP]