Structure of PDB 6fzg Chain A Binding Site BS01

Receptor Information
>6fzg Chain A (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYD
MNSLMMGEDKMKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAK
SIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTRE
FLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLL
NVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQ
LLQVIKKTETDMSLHPLLQEIYKDLY
Ligand information
Ligand IDEDK
InChIInChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
InChIKeyQTQMRBZOBKYXCG-MHZLTWQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(CCOc1ccc(cc1)CC(C(=O)O)Nc2ccccc2C(=O)c3ccccc3)c4ccccn4
OpenEye OEToolkits 2.0.6CN(CCOc1ccc(cc1)C[C@@H](C(=O)O)Nc2ccccc2C(=O)c3ccccc3)c4ccccn4
CACTVS 3.385CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c3ccccc3)C(O)=O)cc1)c4ccccn4
CACTVS 3.385CN(CCOc1ccc(C[CH](Nc2ccccc2C(=O)c3ccccc3)C(O)=O)cc1)c4ccccn4
FormulaC30 H29 N3 O4
Name(2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid
ChEMBLCHEMBL434063
DrugBank
ZINCZINC000001490073
PDB chain6fzg Chain A Residue 550 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fzg Recurrent activating mutations of PPAR gamma associated with luminal bladder tumors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F310 G312 C313 Q314 S317 H351 I369 F388 F391 H477 L493 L497 Y501
Binding residue
(residue number reindexed from 1)		F81 G83 C84 Q85 S88 H122 I140 F159 F162 H248 L264 L268 Y272
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.55,Kd=0.28uM
BindingDB: Ki=1.4nM,EC50=6.2nM
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:6fzg, PDBe:6fzg, PDBj:6fzg
PDBsum6fzg
PubMed30651555
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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