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BioLiP

Structure of PDB 9f7w Chain A Binding Site BS02

Receptor Information
>9f7w Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNS
LMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIP
GFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLK
SLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVK
PIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQ
VIKKTETDMSLHPLLQEIYKD
Ligand information
Ligand ID2OH
InChIInChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
InChIKeyIISBACLAFKSPIT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Oc1ccc(cc1)C(c2ccc(O)cc2)(C)C
OpenEye OEToolkits 1.5.0CC(C)(c1ccc(cc1)O)c2ccc(cc2)O
CACTVS 3.341CC(C)(c1ccc(O)cc1)c2ccc(O)cc2
FormulaC15 H16 O2
Name4,4'-PROPANE-2,2-DIYLDIPHENOL;
4,4'-ISOPROPYLIDENEDIPHENOL;
BISPHENOL A
ChEMBLCHEMBL418971
DrugBankDB06973
ZINCZINC000000056434
PDB chain9f7w Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB9f7w Structural Studies on the Binding Mode of Bisphenols to PPAR gamma.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		I262 K263 R280 G284 C285
Binding residue
(residue number reindexed from 1)		I58 K59 R76 G80 C81
Annotation score1
External links
PDB RCSB:9f7w, PDBe:9f7w, PDBj:9f7w
PDBsum9f7w
PubMed38927044
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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