Structure of PDB 2yfe Chain A Binding Site BS01

Receptor Information
>2yfe Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYD
MNSLMMGEDKISKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLN
DQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGD
FMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDN
LLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETD
MSLHPLLQEIYKDL
Ligand information
Ligand IDYFE
InChIInChI=1S/C21H24O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-9,13,22H,10-12H2,1-3H3,(H,23,24)
InChIKeyCTNFTPUIYFUXBE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=CCc1c(cc(c(c1O)C(=O)O)CCc2ccccc2)OC)C
CACTVS 3.370COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1CC=C(C)C
ACDLabs 12.01O=C(O)c1c(cc(OC)c(c1O)C\C=C(/C)C)CCc2ccccc2
FormulaC21 H24 O4
NameAmorfrutin 1
ChEMBLCHEMBL491820
DrugBank
ZINCZINC000013340605
PDB chain2yfe Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2yfe Amorfrutins are Potent Antidiabetic Dietary Natural Products
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R280 I281 C285 R288 L330 I341 S342 M348
Binding residue
(residue number reindexed from 1)		R68 I69 C73 R76 L118 I129 S130 M136
Annotation score1
Binding affinityMOAD: Ki=0.236uM
PDBbind-CN: -logKd/Ki=6.63,Ki=0.236uM
BindingDB: EC50=458nM,Kd=236nM
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:2yfe, PDBe:2yfe, PDBj:2yfe
PDBsum2yfe
PubMed22509006
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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