Structure of PDB 1jqy Chain Y Binding Site BS01

Receptor Information
>1jqy Chain Y (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 IDA32
InChIInChI=1S/C20H29N3O10/c24-11-15-16(25)17(26)18(27)20(33-15)32-14-9-12(8-13(10-14)23(29)30)19(28)21-2-1-3-22-4-6-31-7-5-22/h8-10,15-18,20,24-27H,1-7,11H2,(H,21,28)/t15-,16+,17+,18-,20+/m1/s1
InChIKeyCBPMHEKCQNCVNT-QTVCLEQKSA-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)NCCCN3CCOCC3
CACTVS 3.341OC[C@H]1O[C@H](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCCN3CCOCC3)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0c1c(cc(cc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCCN3CCOCC3
CACTVS 3.341OC[CH]1O[CH](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCCN3CCOCC3)[CH](O)[CH](O)[CH]1O
ACDLabs 10.04[O-][N+](=O)c3cc(OC1OC(C(O)C(O)C1O)CO)cc(C(=O)NCCCN2CCOCC2)c3
FormulaC20 H29 N3 O10
Name(3-NITRO-5-(3-MORPHOLIN-4-YL-PROPYLAMINOCARBONYL)PHENYL)-GALACTOPYRANOSIDE;
BMSC-0010
ChEMBL
DrugBank
ZINCZINC000033821174
PDB chain1jqy Chain Y Residue 104 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jqy Anchor-based design of improved cholera toxin and E. coli heat-labile enterotoxin receptor binding antagonists that display multiple binding modes.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		E51 Q56 H57 I58 Q61 W88 N90 K91
Binding residue
(residue number reindexed from 1)		E51 Q56 H57 I58 Q61 W88 N90 K91
Annotation score1
Binding affinityMOAD: Ki=12uM
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:1jqy, PDBe:1jqy, PDBj:1jqy
PDBsum1jqy
PubMed11880036
UniProtP32890|ELBP_ECOLX Heat-labile enterotoxin B chain (Gene Name=eltB)

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