Structure of PDB 8u57 Chain A Binding Site BS03

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 503 [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)		C285 R288 S289 I326 Y327 L330 F363 H449
Binding residue
(residue number reindexed from 1)		C62 R65 S66 I103 Y104 L107 F140 H226
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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