Structure of PDB 2baw Chain A Binding Site BS01

Receptor Information

>2baw Chain A (length=250) Species: 9606 (Homo sapiens)

LKAFSKHIYNAYLKNFNMTKKKARSILTKAPFVIHDIETLWQAEKGLVWK
EISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEA
IFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFN
ALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANH
PDAQQLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKD

Ligand information

• Ligand ID: B7G
• InChI: InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/m1/s1
• InChIKey: NIDYWHLDTIVRJT-UJPOAAIJSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
  CACTVS 3.341: CCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.5.0: CCCCCCCOC1C(C(C(C(O1)CO)O)O)O
  CACTVS 3.341: CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
  ACDLabs 10.04: O(CCCCCCC)C1OC(C(O)C(O)C1O)CO
• Formula: C13 H26 O6
• Name: heptyl beta-D-glucopyranoside;
  HEPTYL-BETA-D-GLUCOPYRANOSIDE;
  heptyl beta-D-glucoside;
  heptyl D-glucoside;
  heptyl glucoside
• DrugBank: DB03338
• ZINC: ZINC000048016017
• PDB chain: 2baw Chain A Residue 920

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2baw Reevaluation of the PPAR-beta/delta Ligand Binding Domain Model Reveals Why It Exhibits the Activated Form
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): L311 N312 V315
• Binding residue (residue number reindexed from 1): L86 N87 V90
• 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:2baw, PDBe:2baw, PDBj:2baw
• PDBsum: 2baw
• PubMed: 16387648
• UniProt: Q03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)