Structure of PDB 8u57 Chain A Binding Site BS01

Receptor Information
>8u57 Chain A (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKSPFVIYDMNSLMMGED
KIEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVH
EIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVK
FNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKL
NHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVILHPLLQEIYKDLY
Ligand information
Ligand ID8PF
InChIInChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
InChIKeySNGREZUHAYWORS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(F)(C(F)(C(C(F)(F)F)(F)F)F)(C(F)(C(F)(F)C(F)(F)C(O)=O)F)F
OpenEye OEToolkits 2.0.4C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
CACTVS 3.385OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
FormulaC8 H F15 O2
Namepentadecafluorooctanoic acid
ChEMBLCHEMBL172988
DrugBank
ZINCZINC000006844606
PDB chain8u57 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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PDB8u57 A structural basis for the activation of peroxisome proliferator-activated receptor gamma (PPAR gamma ) by perfluorooctanoic acid (PFOA).
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V293 K301 V315 K319 L468 I472
Binding residue
(residue number reindexed from 1)		V70 K78 V92 K96 L237 I241
Annotation score1
External links
PDB RCSB:8u57, PDBe:8u57, PDBj:8u57
PDBsum8u57
PubMed38494006
UniProtP37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)

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