Structure of PDB 1jqy Chain D Binding Site BS02

Receptor Information
>1jqy 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 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 H 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)		G33 K34
Binding residue
(residue number reindexed from 1)		G33 K34
Annotation score1
Binding affinityMOAD: Ki=12uM
PDBbind-CN: -logKd/Ki=4.92,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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