Structure of PDB 8bff Chain A Binding Site BS01

Receptor Information

>8bff Chain A (length=254) Species: 9606 (Homo sapiens)

ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGV
HEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAV
KFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLK
LNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEI
YKDL

Ligand information

• Ligand ID: QG6
• InChI: InChI=1S/C16H28O4/c1-3-7-12(2)8-6-11-20-16(19)14-10-5-4-9-13(14)15(17)18/h12-14H,3-11H2,1-2H3,(H,17,18)/t12-,13+,14-/m1/s1
• InChIKey: LIIPZKBBDLBJSA-HZSPNIEDSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCC[C@@H](C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
  CACTVS 3.385: CCC[C@@H](C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(O)=O
  CACTVS 3.385: CCC[CH](C)CCCOC(=O)[CH]1CCCC[CH]1C(O)=O
  OpenEye OEToolkits 2.0.7: CCCC(C)CCCOC(=O)C1CCCCC1C(=O)O
• Formula: C16 H28 O4
• Name: (1~{S},2~{R})-2-[(4~{R})-4-methylheptoxy]carbonylcyclohexane-1-carboxylic acid;
  MINCH
• PDB chain: 8bff Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8bff Structural basis of the activation of PPAR gamma by the plasticizer metabolites MEHP and MINCH.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): C285 S289 H323 I326 H449 Y473
• Binding residue (residue number reindexed from 1): C63 S67 H101 I104 H227 Y251
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003677 DNA binding
• GO:0004879 nuclear receptor activity

Biological Process

• GO:0006355 regulation of DNA-templated transcription

Cellular Component

• GO:0005634 nucleus

External links

• PDB: RCSB:8bff, PDBe:8bff, PDBj:8bff
• PDBsum: 8bff
• PubMed: 36841188
• UniProt: P37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)