Structure of PDB 4a4v Chain A Binding Site BS01

Receptor Information
>4a4v 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]
QLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDM
NSLMMGEDKISKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLND
QVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDF
MEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNL
LQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDM
SLHPLLQEIYKDLY
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 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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PDB4a4v Structural Characterization of Amorfrutins Bound to the Peroxisome Proliferator-Activated Receptor Gamma.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G284 C285 R288 L330 I341 S342 L353
Binding residue
(residue number reindexed from 1)		G71 C72 R75 L117 I128 S129 L140
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.54,Kd=0.287uM
BindingDB: 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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