Structure of PDB 9f7w Chain A Binding Site BS02
Receptor Information
>9f7w Chain A (length=271) Species:
9606
(Homo sapiens) [
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GPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNS
LMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIP
GFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLK
SLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVK
PIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQ
VIKKTETDMSLHPLLQEIYKD
Ligand information
Ligand ID
2OH
InChI
InChI=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
InChIKey
IISBACLAFKSPIT-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 10.04
Oc1ccc(cc1)C(c2ccc(O)cc2)(C)C
OpenEye OEToolkits 1.5.0
CC(C)(c1ccc(cc1)O)c2ccc(cc2)O
CACTVS 3.341
CC(C)(c1ccc(O)cc1)c2ccc(O)cc2
Formula
C15 H16 O2
Name
4,4'-PROPANE-2,2-DIYLDIPHENOL;
4,4'-ISOPROPYLIDENEDIPHENOL;
BISPHENOL A
ChEMBL
CHEMBL418971
DrugBank
DB06973
ZINC
ZINC000000056434
PDB chain
9f7w Chain A Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
9f7w
Structural Studies on the Binding Mode of Bisphenols to PPAR gamma.
Resolution
1.25 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 score
1
External links
PDB
RCSB:9f7w
,
PDBe:9f7w
,
PDBj:9f7w
PDBsum
9f7w
PubMed
38927044
UniProt
P37231
|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)
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