Structure of PDB 8b90 Chain A Binding Site BS02

Receptor Information
>8b90 Chain A (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIY
DMNSLMMGEDKIKFQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVN
LDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRK
PFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIED
IQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKK
TETHPLLQE
Ligand information
Ligand IDQ1R
InChIInChI=1S/C21H17ClN2O2/c22-18-12-16(20(25)23-14-15-7-3-1-4-8-15)11-17(13-18)21(26)24-19-9-5-2-6-10-19/h1-13H,14H2,(H,23,25)(H,24,26)
InChIKeyYLFDFYBJVIURMX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CNC(=O)c2cc(cc(c2)Cl)C(=O)Nc3ccccc3
CACTVS 3.385Clc1cc(cc(c1)C(=O)Nc2ccccc2)C(=O)NCc3ccccc3
FormulaC21 H17 Cl N2 O2
Name5-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide
ChEMBLCHEMBL5273188
DrugBank
ZINC
PDB chain8b90 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8b90 Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E259 F264 R280 I281 G284 C285 R288
Binding residue
(residue number reindexed from 1)		E59 F64 R72 I73 G76 C77 R80
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:8b90, PDBe:8b90, PDBj:8b90
PDBsum8b90
PubMed36542958
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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