Structure of PDB 8bf2 Chain B Binding Site BS01

Receptor Information

>8bf2 Chain B (length=261) Species: 9606 (Homo sapiens)

ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLM
MGEDKIKFKHITEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLND
QVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDF
MEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNL
LQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETSL
HPLLQEIYKDY

Ligand information

• Ligand ID: QGL
• InChI: InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/t12-/m0/s1
• InChIKey: DJDSLBVSSOQSLW-LBPRGKRZSA-N
• SMILES:
  OpenEye OEToolkits 3.1.0.0: CCCC[C@H](CC)COC(=O)c1ccccc1C(=O)O
  OpenEye OEToolkits 3.1.0.0: CCCCC(CC)COC(=O)c1ccccc1C(=O)O
  CACTVS 3.385: CCCC[CH](CC)COC(=O)c1ccccc1C(O)=O
  CACTVS 3.385: CCCC[C@H](CC)COC(=O)c1ccccc1C(O)=O
• Formula: C16 H22 O4
• Name: 2-[(2~{S})-2-ethylhexoxy]carbonylbenzoic acid;
  MEHP
• ZINC: ZINC000001529634
• PDB chain: 8bf2 Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8bf2 Structural basis of the activation of PPAR gamma by the plasticizer metabolites MEHP and MINCH.
• Resolution: 2.18 Å
• Binding residue (original residue number in PDB): F264 C285 R288 I326 I341 S342
• Binding residue (residue number reindexed from 1): F58 C72 R75 I113 I128 S129
• 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:8bf2, PDBe:8bf2, PDBj:8bf2
• PDBsum: 8bf2
• PubMed: 36841188
• UniProt: P37231|PPARG_HUMAN Peroxisome proliferator-activated receptor gamma (Gene Name=PPARG)