Structure of PDB 1llr Chain D Binding Site BS01

Receptor Information

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

TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQV
EVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAIS
MAN

Ligand information

• Ligand ID: FNG
• InChI: InChI=1S/C13H16N2O9/c14-12(20)5-1-6(15(21)22)3-7(2-5)23-13-11(19)10(18)9(17)8(4-16)24-13/h1-3,8-11,13,16-19H,4H2,(H2,14,20)/t8-,9+,10+,11-,13+/m1/s1
• InChIKey: BYSXBFJVGIOFBO-LNSPPBFMSA-N
• SMILES:
  CACTVS 3.341: NC(=O)c1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(c1)[N+]([O-])=O
  ACDLabs 10.04: [O-][N+](=O)c2cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)N)c2
  OpenEye OEToolkits 1.5.0: c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)N
  OpenEye OEToolkits 1.5.0: c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)N
  CACTVS 3.341: NC(=O)c1cc(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc(c1)[N+]([O-])=O
• Formula: C13 H16 N2 O9
• Name: 5-aminocarbonyl-3-nitrophenyl alpha-D-galactopyranoside;
  5-AMINOCARBONYL-3-NITROPHENYL-ALPHA-D-GALACTOPYRANOSE;
  5-aminocarbonyl-3-nitrophenyl alpha-D-galactoside;
  5-aminocarbonyl-3-nitrophenyl D-galactoside;
  5-aminocarbonyl-3-nitrophenyl galactoside
• DrugBank: DB02802
• ZINC: ZINC000016051393
• PDB chain: 1llr Chain D Residue 104

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1llr Characterization and crystal structure of a high-affinity pentavalent receptor-binding inhibitor for cholera toxin and E. coli heat-labile enterotoxin.
• Resolution: 1.46 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

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:1llr, PDBe:1llr, PDBj:1llr
• PDBsum: 1llr
• PubMed: 12137534
• UniProt: Q57193