Structure of PDB 6aug Chain B Binding Site BS01

Receptor Information
>6aug Chain B (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFKHITPLKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLD
LNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPF
GDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQ
DNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTE
THPLLQEIYKDL
Ligand information
Ligand IDBXG
InChIInChI=1S/C17H12ClN3O4/c1-25-11-3-5-15-13(9-11)16(6-7-19-15)20-17(22)12-8-10(21(23)24)2-4-14(12)18/h2-9H,1H3,(H,19,20,22)
InChIKeyCVTZAGCRUDYUGB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc2nccc(NC(=O)c3cc(ccc3Cl)[N+]([O-])=O)c2c1
ACDLabs 12.01c1(cc(ccc1Cl)[N+]([O-])=O)C(Nc2ccnc3c2cc(cc3)OC)=O
OpenEye OEToolkits 2.0.6COc1ccc2c(c1)c(ccn2)NC(=O)c3cc(ccc3Cl)[N+](=O)[O-]
FormulaC17 H12 Cl N3 O4
Name2-chloro-N-(6-methoxyquinolin-4-yl)-5-nitrobenzamide
ChEMBLCHEMBL5176512
DrugBank
ZINC
PDB chain6aug Chain B Residue 501 [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]
PDB6aug Cooperative cobinding of synthetic and natural ligands to the nuclear receptor PPAR gamma.
Resolution2.73 Å
Binding residue
(original residue number in PDB)		F282 C285 S289 Y327 L330 F363 H449
Binding residue
(residue number reindexed from 1)		F72 C75 S79 Y117 L120 F153 H239
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:6aug, PDBe:6aug, PDBj:6aug
PDBsum6aug
PubMed30575522
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

[Back to BioLiP]