Structure of PDB 3cwd Chain B Binding Site BS03

Receptor Information
>3cwd Chain B (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMM
GEDKIKQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVT
LLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEP
KFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQA
LELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLH
PLLQEIYKDL
Ligand information
Ligand IDLNB
InChIInChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/b12-9-,17-14+
InChIKeyZYFTUIURWQWFKQ-QIAGQCQHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCCCCCC/C=C\CC(=C/CCCCC)\[N+]([O-])=O
OpenEye OEToolkits 1.5.0CCCCCC=C(CC=CCCCCCCCC(=O)O)[N+](=O)[O-]
OpenEye OEToolkits 1.5.0CCCCC\C=C(/C\C=C/CCCCCCCC(=O)O)\[N+](=O)[O-]
CACTVS 3.341CCCCC\C=C(/C\C=C/CCCCCCCC(O)=O)[N+]([O-])=O
CACTVS 3.341CCCCCC=C(CC=CCCCCCCCC(O)=O)[N+]([O-])=O
FormulaC18 H31 N O4
Name(9Z,12E)-12-nitrooctadeca-9,12-dienoic acid
ChEMBLCHEMBL554608
DrugBank
ZINC
PDB chain3cwd Chain B Residue 478 [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]
PDB3cwd Molecular recognition of nitrated fatty acids by PPAR gamma.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		C285 R288 S289 H323 Y327 I341 H449
Binding residue
(residue number reindexed from 1)		C69 R72 S73 H107 Y111 I125 H233
Annotation score1
Binding affinityBindingDB: IC50=410nM,EC50=45nM
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:3cwd, PDBe:3cwd, PDBj:3cwd
PDBsum3cwd
PubMed18604218
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

[Back to BioLiP]