Structure of PDB 8u57 Chain A Binding Site BS02

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 502 [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)		E259 G284 C285 R288 S342
Binding residue
(residue number reindexed from 1)		E49 G61 C62 R65 S119
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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