Structure of PDB 4em9 Chain B Binding Site BS02
Receptor Information
>4em9 Chain B (length=243) Species:
9606
(Homo sapiens) [
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ESADLRALAKHLYDSYIKSFPLTKAKARAILTGSPFVIYDMNSLMMGEDF
KHIEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGV
HEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAV
KFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLK
LNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVLHPLLQEIYK
Ligand information
Ligand ID
TCE
InChI
InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)
InChIKey
PZBFGYYEXUXCOF-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.341
OC(=O)CCP(CCC(O)=O)CCC(O)=O
OpenEye OEToolkits 1.5.0
C(CP(CCC(=O)O)CCC(=O)O)C(=O)O
ACDLabs 10.04
O=C(O)CCP(CCC(=O)O)CCC(=O)O
Formula
C9 H15 O6 P
Name
3,3',3''-phosphanetriyltripropanoic acid;
3-[bis(2-carboxyethyl)phosphanyl]propanoic acid
ChEMBL
CHEMBL171512
DrugBank
ZINC
ZINC000002517013
PDB chain
4em9 Chain B Residue 502 [
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Receptor-Ligand Complex Structure
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PDB
4em9
Medium chain fatty acids are selective peroxisome proliferator activated receptor (PPAR) Gamma activators and pan-PPAR partial agonists
Resolution
2.1 Å
Binding residue
(original residue number in PDB)
F264 H266 C285 R288 I341 S342
Binding residue
(residue number reindexed from 1)
F50 H52 C63 R66 I119 S120
Annotation score
1
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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Cellular Component
External links
PDB
RCSB:4em9
,
PDBe:4em9
,
PDBj:4em9
PDBsum
4em9
PubMed
22649490
UniProt
P37231
|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)
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