Structure of PDB 6fzf Chain A Binding Site BS02

Receptor Information
>6fzf Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGF
VNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSL
RKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPI
EDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVMEHVQLLQVI
KKTETDMSLHPLLQEIYKDLY
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 chain6fzf Chain A Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6fzf Recurrent activating mutations of PPAR gamma associated with luminal bladder tumors.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		I309 F310 G312 C313 Q314 S317 H351 Y355 L358 I369 M376 F391 M392 H477 L497 Y501
Binding residue
(residue number reindexed from 1)		I75 F76 G78 C79 Q80 S83 H117 Y121 L124 I135 M142 F157 M158 H243 L263 Y267
Annotation score1
Binding affinityBindingDB: 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:6fzf, PDBe:6fzf, PDBj:6fzf
PDBsum6fzf
PubMed30651555
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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