Structure of PDB 1pzi Chain E Binding Site BS01

Receptor Information
>1pzi Chain E (length=103) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APQTITELCSEYRNTQIYTINDKILSYTESMAGKREMVIITFKSGETFQV
EVPGSQHIDSQKKAIERMKDTLRITYLTETKIDKLCVWNNKTPNSIAAIS
MKN
Ligand information
Ligand ID1DM
InChIInChI=1S/C24H36N4O11/c29-14-19-20(30)21(31)22(32)24(39-19)38-18-10-15(9-17(11-18)28(34)35)23(33)25-16(12-26-1-5-36-6-2-26)13-27-3-7-37-8-4-27/h9-11,16,19-22,24,29-32H,1-8,12-14H2,(H,25,33)/t19-,20+,21+,22-,24+/m1/s1
InChIKeyMCMWCTMAKPQTPI-WGNYYXNJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(cc(cc1[N+](=O)[O-])O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NC(CN3CCOCC3)CN4CCOCC4
CACTVS 3.341OC[CH]1O[CH](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NC(CN3CCOCC3)CN4CCOCC4)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)NC(CN3CCOCC3)CN4CCOCC4
CACTVS 3.341OC[C@H]1O[C@H](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NC(CN3CCOCC3)CN4CCOCC4)[C@H](O)[C@@H](O)[C@H]1O
ACDLabs 10.04[O-][N+](=O)c4cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NC(CN2CCOCC2)CN3CCOCC3)c4
FormulaC24 H36 N4 O11
NameN-(2-MORPHOLIN-4-YL-1-MORPHOLIN-4-YLMETHYL-ETHYL)-3-NITRO-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE
ChEMBL
DrugBankDB04040
ZINCZINC000058632978
PDB chain1pzi Chain E 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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PDB1pzi 3,5-Substituted phenyl galactosides as leads in designing effective cholera toxin antagonists; synthesis and crystallographic studies
Resolution1.99 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: Kd=60uM
PDBbind-CN: -logKd/Ki=4.22,Kd=60uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0031640 killing of cells of another organism
GO:0035821 modulation of process of another organism
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1pzi, PDBe:1pzi, PDBj:1pzi
PDBsum1pzi
PubMed14980603
UniProtP32890|ELBP_ECOLX Heat-labile enterotoxin B chain (Gene Name=eltB)

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