Structure of PDB 4a4v Chain B Binding Site BS01

Receptor Information
>4a4v Chain B (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSL
MMGEDKIKFKHITPLKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNL
DLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKP
FGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDI
QDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKT
ETDMSLHPLLQEIYK
Ligand information
Ligand IDYFD
InChIInChI=1S/C18H26O4/c1-5-6-7-8-13-11-15(22-4)14(10-9-12(2)3)17(19)16(13)18(20)21/h9,11,19H,5-8,10H2,1-4H3,(H,20,21)
InChIKeyUJSSSFNGQWZNEN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(O)=O
OpenEye OEToolkits 1.9.2CCCCCc1cc(c(c(c1C(=O)O)O)CC=C(C)C)OC
ACDLabs 12.01O=C(O)c1c(cc(OC)c(c1O)C/C=C(\C)C)CCCCC
FormulaC18 H26 O4
NameAMORFRUTIN 2
ChEMBLCHEMBL2337126
DrugBank
ZINCZINC000013339634
PDB chain4a4v Chain B Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a4v Structural Characterization of Amorfrutins Bound to the Peroxisome Proliferator-Activated Receptor Gamma.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		C285 R288 A292 I326 M329 L330 L333
Binding residue
(residue number reindexed from 1)		C76 R79 A83 I117 M120 L121 L124
Annotation score1
Binding affinityBindingDB: EC50=1200nM,Kd=287nM
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:4a4v, PDBe:4a4v, PDBj:4a4v
PDBsum4a4v
PubMed23286787
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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