Structure of PDB 9f7x Chain A Binding Site BS02

Receptor Information
>9f7x Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSL
MMGEDKIKFLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLD
LNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPF
GDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQ
DNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTE
TDMSLHPLLQEIYKD
Ligand information
Ligand IDH3W
InChIInChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
InChIKeyHTVITOHKHWFJKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(C)(c1ccc(O)cc1)c2ccc(O)cc2
OpenEye OEToolkits 2.0.6CCC(C)(c1ccc(cc1)O)c2ccc(cc2)O
FormulaC16 H18 O2
Namebisphenol-B
ChEMBLCHEMBL371077
DrugBank
ZINCZINC000000394751
PDB chain9f7x 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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PDB9f7x Structural Studies on the Binding Mode of Bisphenols to PPAR gamma.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		I281 G284 C285 R288 S289 V339 I341
Binding residue
(residue number reindexed from 1)		I71 G74 C75 R78 S79 V129 I131
Annotation score1
External links
PDB RCSB:9f7x, PDBe:9f7x, PDBj:9f7x
PDBsum9f7x
PubMed38927044
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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