Structure of PDB 3peq Chain B Binding Site BS02

Receptor Information

>3peq Chain B (length=257) Species: 9606 (Homo sapiens)

ADLKAFSKHIYNAYLKNFNMTKKKARSILTAPFVIHDIETLWQAEKGLVW
LPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKY
GVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEF
AVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFH
LQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQ
EIYKDMY

Ligand information

• Ligand ID: JZR
• InChI: InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1
• InChIKey: JVAZJLFFSJARQM-RMPHRYRLSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
  OpenEye OEToolkits 1.7.0: CCCCCCOC1C(C(C(C(O1)CO)O)O)O
  CACTVS 3.352: CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
  CACTVS 3.352: CCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
• Formula: C12 H24 O6
• Name: hexyl beta-D-glucopyranoside;
  hexyl beta-D-glucoside;
  hexyl D-glucoside;
  hexyl glucoside
• ZINC: ZINC000004521560
• PDB chain: 3peq Chain B Residue 478

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3peq Phenoxyacetic acid PPARd partial agonists for the treatment of type 2 diabetes: synthesis, optimization, and in vivo efficacy
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): L318 K319 E471 K474
• Binding residue (residue number reindexed from 1): L98 K99 E251 K254
• 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:3peq, PDBe:3peq, PDBj:3peq
• PDBsum: 3peq
• PubMed: 21414782
• UniProt: Q03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)