Structure of PDB 1pzk Chain D Binding Site BS01

Receptor Information
>1pzk Chain D (length=103) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQV
EVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAIS
MAN
Ligand information
Ligand IDJ12
InChIInChI=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
InChIKeyZIXIINLBMSXOQV-ADWZMSLQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(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 10.04O=C(Nc3cc(C(=O)NCCCN1CCN(CCCN)CC1)cc(OC2OC(CO)C(O)C(O)C2O)c3)Cc4sccc4
OpenEye OEToolkits 1.5.0c1cc(sc1)CC(=O)Nc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)O)C(=O)NCCCN4CCN(CC4)CCCN
CACTVS 3.341NCCCN1CCN(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 3.341NCCCN1CCN(CCCNC(=O)c2cc(NC(=O)Cc3sccc3)cc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)c2)CC1
FormulaC29 H43 N5 O8 S
NameN-{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
ChEMBL
DrugBankDB03524
ZINCZINC000058639008
PDB chain1pzk Chain D Residue 105 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1pzk 3,5-Substituted phenyl galactosides as leads in designing effective cholera toxin antagonists; synthesis and crystallographic studies
Resolution1.35 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 score1
Binding affinityMOAD: ic50=0.2mM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1pzk, PDBe:1pzk, PDBj:1pzk
PDBsum1pzk
PubMed14980603
UniProtQ57193

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