Structure of PDB 8b8z Chain A Binding Site BS02

Receptor Information
>8b8z Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIY
DMNSLMMGEDKIKFKHIQSKEVAIRIFQGAQFRSVEAVQEITEYAKSIPG
FVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKS
LRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKP
IEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQV
IKKTETHPLLQE
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 chain8b8z 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]
PDB8b8z Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Resolution2.22 Å
Binding residue
(original residue number in PDB)		E259 F264 I281 G284 A285 R288 L330 I341 M348
Binding residue
(residue number reindexed from 1)		E59 F64 I76 G79 A80 R83 L125 I136 M143
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:8b8z, PDBe:8b8z, PDBj:8b8z
PDBsum8b8z
PubMed36542958
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

[Back to BioLiP]