Structure of PDB 6ghh Chain A Binding Site BS01

Receptor Information

>6ghh Chain A (length=162) Species: 9913 (Bos taurus)

LIVTQTMKGLDIQKVAGTWYSLAMAASDISLLDAQSAPLRVYVEELKPTP
EGDLEILLQKWENGECAQKKIIAEKTKIPAVFKIDALNENKVLVLDTDYK
KYLLFCMENSAEPEQSLACQCLVRTPEVDDEALEKFDKALKALPMHIRLS
FNPTQLEEQCHI

Ligand information

• Ligand ID: TDA
• InChI: InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)
• InChIKey: SZHOJFHSIKHZHA-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CCCCCCCCCCCCC(=O)O
  CACTVS 3.341: CCCCCCCCCCCCC(O)=O
  ACDLabs 10.04: O=C(O)CCCCCCCCCCCC
• Formula: C13 H26 O2
• Name: N-TRIDECANOIC ACID
• ChEMBL: CHEMBL107874
• DrugBank: DB02448
• ZINC: ZINC000001628119
• PDB chain: 6ghh Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ghh Thermodynamic, crystallographic and computational studies of non-mammalian fatty acid binding to bovine beta-Lactoglobulin.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): I84 F105 M107
• Binding residue (residue number reindexed from 1): I84 F105 M107
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.000000064M
  PDBbind-CN: -logKd/Ki=6.71,Kd=0.193uM

Gene Ontology

Molecular Function

• GO:0005515 protein binding
• GO:0019841 retinol binding
• GO:0036041 long-chain fatty acid binding
• GO:0036094 small molecule binding
• GO:0042802 identical protein binding

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:6ghh, PDBe:6ghh, PDBj:6ghh
• PDBsum: 6ghh
• PubMed: 29879410
• UniProt: P02754|LACB_BOVIN Beta-lactoglobulin (Gene Name=LGB)