Structure of PDB 6fzp Chain A Binding Site BS02

Receptor Information
>6fzp Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTSPFVIYDMNSLMMG
EDKIKFEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLK
YGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFE
FAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALEL
QLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLL
QEIYKDLY
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 chain6fzp Chain A Residue 550 [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]
PDB6fzp Recurrent activating mutations of PPAR gamma associated with luminal bladder tumors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F310 G312 C313 Q314 S317 H351 I369 M376 F391 M392 H477 L497 Y501
Binding residue
(residue number reindexed from 1)		F63 G65 C66 Q67 S70 H104 I122 M129 F144 M145 H230 L250 Y254
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6fzp, PDBe:6fzp, PDBj:6fzp
PDBsum6fzp
PubMed30651555
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

[Back to BioLiP]