Structure of PDB 1pzj Chain H Binding Site BS01

Receptor Information

>1pzj Chain H (length=103) Species: 666 (Vibrio cholerae)

TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQV
EVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAIS
MAN

Ligand information

• Ligand ID: 15B
• InChI: InChI=1S/C23H37N5O9/c24-3-1-5-26-7-9-27(10-8-26)6-2-4-25-22(33)15-11-16(28(34)35)13-17(12-15)36-23-21(32)20(31)19(30)18(14-29)37-23/h11-13,18-21,23,29-32H,1-10,14,24H2,(H,25,33)/t18-,19+,20+,21-,23-/m1/s1
• InChIKey: UEIGEWJJVQHIAX-DLBZZEGUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCCN3CCN(CC3)CCCN
  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)NCCCN3CCN(CC3)CCCN
  CACTVS 3.341: NCCCN1CCN(CCCNC(=O)c2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc(c2)[N+]([O-])=O)CC1
  ACDLabs 10.04: [O-][N+](=O)c3cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NCCCN2CCN(CCCN)CC2)c3
  CACTVS 3.341: NCCCN1CCN(CCCNC(=O)c2cc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc(c2)[N+]([O-])=O)CC1
• Formula: C23 H37 N5 O9
• Name: N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-NITRO-5-(GALACTOPYRANOSYL)-BETA-BENZAMIDE
• DrugBank: DB04073
• ZINC: ZINC000058631849
• PDB chain: 1pzj Chain H Residue 108

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1pzj 3,5-Substituted phenyl galactosides as leads in designing effective cholera toxin antagonists; synthesis and crystallographic studies
• Resolution: 1.46 Å
• Binding residue (original residue number in PDB): Y12 E51 Q56 H57 W88 N90 K91
• Binding residue (residue number reindexed from 1): Y12 E51 Q56 H57 W88 N90 K91
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.32mM

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:1pzj, PDBe:1pzj, PDBj:1pzj
• PDBsum: 1pzj
• PubMed: 14980603
• UniProt: Q57193