Structure of PDB 1efi Chain D Binding Site BS01

Receptor Information

>1efi Chain D (length=103) Species: 562 (Escherichia coli)

APQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGETFQV
EVPGSQHIDSQKKAIERMKDTLRITYLTETKIDKLCVWNNKTPNSIAAIS
MKN

Ligand information

• Ligand ID: GAT
• InChI: InChI=1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9+,10+,11-,12+/m1/s1
• InChIKey: MIAKOEWBCMPCQR-IIRVCBMXSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(ccc1N)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
  CACTVS 3.341: Nc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
  CACTVS 3.341: Nc1ccc(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1
  OpenEye OEToolkits 1.5.0: c1cc(ccc1N)OC2C(C(C(C(O2)CO)O)O)O
  ACDLabs 10.04: O(c1ccc(N)cc1)C2OC(C(O)C(O)C2O)CO
• Formula: C12 H17 N O6
• Name: 4-aminophenyl alpha-D-galactopyranoside;
  4'-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE;
  P-AMINOPHENYL-ALPHA-D-GALACTOPYRANOSIDE;
  4-aminophenyl alpha-D-galactoside;
  4-aminophenyl D-galactoside;
  4-aminophenyl galactoside
• DrugBank: DB03242
• PDB chain: 1efi Chain D Residue 104

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1efi Exploration of the GM1 receptor-binding site of heat-labile enterotoxin and cholera toxin by phenyl-ring-containing galactose derivatives.
• Resolution: 1.6 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: 1
• Binding affinity: MOAD: ic50=12mM
  PDBbind-CN: -logKd/Ki=1.92,IC50=12mM

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