Structure of PDB 1eef Chain G Binding Site BS02

Receptor Information
>1eef Chain G (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 IDI06
InChIInChI=1S/C16H14N2O2/c19-15-13-8-4-5-9-14(13)16(20)18(17-15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,19)
InChIKeyJSSVIGGKHIJEHO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1NN(CCc2ccccc2)C(=O)c3ccccc13
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCN2C(=O)c3ccccc3C(=O)N2
ACDLabs 10.04O=C2c1c(cccc1)C(=O)N(N2)CCc3ccccc3
FormulaC16 H14 N2 O2
Name2-PHENETHYL-2,3-DIHYDRO-PHTHALAZINE-1,4-DIONE
ChEMBL
DrugBankDB03421
ZINC
PDB chain1eef Chain G Residue 108 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1eef Exploration of the GM1 receptor-binding site of heat-labile enterotoxin and cholera toxin by phenyl-ring-containing galactose derivatives.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y12 I58
Binding residue
(residue number reindexed from 1)		Y12 I58
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.92,IC50=1.2mM
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:1eef, PDBe:1eef, PDBj:1eef
PDBsum1eef
PubMed11173465
UniProtP32890|ELBP_ECOLX Heat-labile enterotoxin B chain (Gene Name=eltB)

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