Structure of PDB 1eef Chain H Binding Site BS01

Receptor Information

>1eef Chain H (length=103) Species: 562 (Escherichia coli)

APQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGETFQV
EVPGSQHIDSQKKAIERMKDTLRITYLTETKIDKLCVWNNKTPNSIAAIS
MKN

Ligand information

• Ligand ID: GLA
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1
• InChIKey: WQZGKKKJIJFFOK-PHYPRBDBSA-N
• SMILES:
  CACTVS 3.341: OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
  OpenEye OEToolkits 1.5.0: C(C1C(C(C(C(O1)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
  ACDLabs 10.04: OC1C(O)C(OC(O)C1O)CO
• Formula: C6 H12 O6
• Name: alpha-D-galactopyranose;
  alpha-D-galactose;
  D-galactose;
  galactose;
  ALPHA D-GALACTOSE
• ChEMBL: CHEMBL1233058
• ZINC: ZINC000000901155
• PDB chain: 1eef Chain H Residue 109

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1eef Exploration of the GM1 receptor-binding site of heat-labile enterotoxin and cholera toxin by phenyl-ring-containing galactose derivatives.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): E51 Q56 H57 Q61 W88 N90 K91
• Binding residue (residue number reindexed from 1): E51 Q56 H57 Q61 W88 N90 K91
• Annotation score: 4
• Binding affinity: PDBbind-CN: -logKd/Ki=2.92,IC50=1.2mM

Gene Ontology

Molecular Function

• GO:0090729 toxin activity

Biological Process

• GO:0031640 killing of cells of another organism
• GO:0035821 modulation of process of another organism

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:1eef, PDBe:1eef, PDBj:1eef
• PDBsum: 1eef
• PubMed: 11173465
• UniProt: P32890|ELBP_ECOLX Heat-labile enterotoxin B chain (Gene Name=eltB)