Structure of PDB 3osi Chain A Binding Site BS01

Receptor Information
>3osi Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNS
LMMGEDKIKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVT
LLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEP
KFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQA
LELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLH
PLLQEIYKDL
Ligand information
Ligand IDXDH
InChIInChI=1S/C15H12Cl4O2/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
InChIKeyKYPYTERUKNKOLP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)(c1cc(c(c(c1)Cl)O)Cl)c2cc(c(c(c2)Cl)O)Cl
ACDLabs 12.01Clc1cc(cc(Cl)c1O)C(c2cc(Cl)c(O)c(Cl)c2)(C)C
CACTVS 3.370CC(C)(c1cc(Cl)c(O)c(Cl)c1)c2cc(Cl)c(O)c(Cl)c2
FormulaC15 H12 Cl4 O2
Name4,4'-propane-2,2-diylbis(2,6-dichlorophenol)
ChEMBLCHEMBL1738928
DrugBank
ZINCZINC000001769017
PDB chain3osi 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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PDB3osi Peroxisome proliferator-activated receptor Gamma is a target for halogenated analogs of bisphenol A.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		C285 R288 S289 L340 I341 S342 E343
Binding residue
(residue number reindexed from 1)		C69 R72 S73 L124 I125 S126 E127
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.22,IC50=6uM
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:3osi, PDBe:3osi, PDBj:3osi
PDBsum3osi
PubMed21561829
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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