Structure of PDB 1pzi Chain D Binding Site BS01

Receptor Information
>1pzi Chain D (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 D Residue 104 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 Q61 W88 N90 K91
Binding residue
(residue number reindexed from 1)		Y12 E51 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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