Structure of PDB 3osw Chain A Binding Site BS01

Receptor Information
>3osw Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNS
LMMGEDKISKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQV
TLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFME
PKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQ
ALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSL
HPLLQEIYKDL
Ligand information
Ligand IDXDI
InChIInChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
InChIKeyVEORPZCZECFIRK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2
ACDLabs 12.01Brc1cc(cc(Br)c1O)C(c2cc(Br)c(O)c(Br)c2)(C)C
OpenEye OEToolkits 1.7.0CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)O)Br
FormulaC15 H12 Br4 O2
Name4,4'-propane-2,2-diylbis(2,6-dibromophenol)
ChEMBLCHEMBL184450
DrugBank
ZINCZINC000001689786
PDB chain3osw Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3osw Peroxisome proliferator-activated receptor Gamma is a target for halogenated analogs of bisphenol A.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		C285 R288 S289 L340 I341 S342 E343
Binding residue
(residue number reindexed from 1)		C70 R73 S74 L125 I126 S127 E128
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.15,IC50=0.7uM
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:3osw, PDBe:3osw, PDBj:3osw
PDBsum3osw
PubMed21561829
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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