Structure of PDB 4a4w Chain A Binding Site BS01

Receptor Information
>4a4w Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDM
NSLMMGEDKSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQ
VTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFM
EPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLL
QALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMS
LHPLLQEIYKDLY
Ligand information
Ligand IDYFB
InChIInChI=1S/C26H32O4/c1-18(2)9-8-10-19(3)13-16-22-23(30-4)17-21(24(25(22)27)26(28)29)15-14-20-11-6-5-7-12-20/h5-7,9,11-13,17,27H,8,10,14-16H2,1-4H3,(H,28,29)/b19-13+
InChIKeyDKNIJLWIVUCTHW-CPNJWEJPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1C/C=C(C)/CCC=C(C)C
OpenEye OEToolkits 1.9.2CC(=CCCC(=CCc1c(cc(c(c1O)C(=O)O)CCc2ccccc2)OC)C)C
ACDLabs 12.01O=C(O)c1c(cc(OC)c(c1O)C/C=C(\C)CC\C=C(/C)C)CCc2ccccc2
OpenEye OEToolkits 1.9.2CC(=CCC/C(=C/Cc1c(cc(c(c1O)C(=O)O)CCc2ccccc2)OC)/C)C
CACTVS 3.385COc1cc(CCc2ccccc2)c(C(O)=O)c(O)c1CC=C(C)CCC=C(C)C
FormulaC26 H32 O4
NameAMORFRUTIN B
ChEMBLCHEMBL2337127
DrugBank
ZINCZINC000013358271
PDB chain4a4w 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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PDB4a4w Structural Characterization of Amorfrutins Bound to the Peroxisome Proliferator-Activated Receptor Gamma.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I281 G284 C285 R288 I326 L330 I341 S342 L353
Binding residue
(residue number reindexed from 1)		I67 G70 C71 R74 I112 L116 I127 S128 L139
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.72,Kd=19nM
BindingDB: Kd=19nM,EC50=73nM
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:4a4w, PDBe:4a4w, PDBj:4a4w
PDBsum4a4w
PubMed23286787
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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