Structure of PDB 1pzk Chain E Binding Site BS01

Receptor Information

>1pzk Chain E (length=103) Species: 666 (Vibrio cholerae)

TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQV
EVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAIS
MAN

Ligand information

• Ligand ID: J12
• InChI: InChI=1S/C29H43N5O8S/c30-5-2-7-33-9-11-34(12-10-33)8-3-6-31-28(40)19-14-20(32-24(36)17-22-4-1-13-43-22)16-21(15-19)41-29-27(39)26(38)25(37)23(18-35)42-29/h1,4,13-16,23,25-27,29,35,37-39H,2-3,5-12,17-18,30H2,(H,31,40)(H,32,36)/t23-,25+,26+,27-,29+/m1/s1
• InChIKey: ZIXIINLBMSXOQV-ADWZMSLQSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1cc(sc1)CC(=O)Nc2cc(cc(c2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C(=O)NCCCN4CCN(CC4)CCCN
  ACDLabs 10.04: O=C(Nc3cc(C(=O)NCCCN1CCN(CCCN)CC1)cc(OC2OC(CO)C(O)C(O)C2O)c3)Cc4sccc4
  OpenEye OEToolkits 1.5.0: c1cc(sc1)CC(=O)Nc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)O)C(=O)NCCCN4CCN(CC4)CCCN
  CACTVS 3.341: NCCCN1CCN(CCCNC(=O)c2cc(NC(=O)Cc3sccc3)cc(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c2)CC1
  CACTVS 3.341: NCCCN1CCN(CCCNC(=O)c2cc(NC(=O)Cc3sccc3)cc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)c2)CC1
• Formula: C29 H43 N5 O8 S
• Name: N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3-(2-THIOPHEN-2-YL-ACETYLAMINO)-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE
• DrugBank: DB03524
• ZINC: ZINC000058639008
• PDB chain: 1pzk Chain E Residue 106

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1pzk 3,5-Substituted phenyl galactosides as leads in designing effective cholera toxin antagonists; synthesis and crystallographic studies
• Resolution: 1.35 Å
• Binding residue (original residue number in PDB): Y12 E51 Q61 W88 N90 K91
• Binding residue (residue number reindexed from 1): Y12 E51 Q61 W88 N90 K91
• Annotation score: 1
• Binding affinity: MOAD: ic50=0.2mM

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

Cellular Component

• GO:0005576 extracellular region

External links

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