Structure of PDB 1eei Chain D Binding Site BS01

Receptor Information

>1eei Chain D (length=103) Species: 666 (Vibrio cholerae)

TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQV
EVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAIS
MAN

Ligand information

• Ligand ID: GAA
• InChI: InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-2-6(4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12+/m1/s1
• InChIKey: VCCMGHVCRFMITI-IIRVCBMXSA-N
• SMILES:
  CACTVS 3.341: OC[C@H]1O[C@H](Oc2cccc(c2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O
  OpenEye OEToolkits 1.5.0: c1cc(cc(c1)OC2C(C(C(C(O2)CO)O)O)O)[N+](=O)[O-]
  ACDLabs 10.04: [O-][N+](=O)c2cc(OC1OC(C(O)C(O)C1O)CO)ccc2
  CACTVS 3.341: OC[CH]1O[CH](Oc2cccc(c2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.5.0: c1cc(cc(c1)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)[N+](=O)[O-]
• Formula: C12 H15 N O8
• Name: 3-nitrophenyl alpha-D-galactopyranoside;
  METANITROPHENYL-ALPHA-D-GALACTOSIDE;
  3-nitrophenyl alpha-D-galactoside;
  3-nitrophenyl D-galactoside;
  3-nitrophenyl galactoside
• DrugBank: DB02213
• ZINC: ZINC000006535005
• PDB chain: 1eei Chain D Residue 504

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1eei Exploration of the GM1 receptor-binding site of heat-labile enterotoxin and cholera toxin by phenyl-ring-containing galactose derivatives.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): Y12 E51 Q56 H57 Q61 W88 N90 K91
• Binding residue (residue number reindexed from 1): Y12 E51 Q56 H57 Q61 W88 N90 K91
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.7mM
  PDBbind-CN: -logKd/Ki=3.15,IC50=0.7mM

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:1eei, PDBe:1eei, PDBj:1eei
• PDBsum: 1eei
• PubMed: 11173465
• UniProt: Q57193