Structure of PDB 1fd7 Chain M Binding Site BS01

Receptor Information
>1fd7 Chain M (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 IDAI1
InChIInChI=1S/C20H23NO7/c22-11-15-16(23)17(24)18(25)20(28-15)27-14-8-4-7-13(9-14)19(26)21-10-12-5-2-1-3-6-12/h1-9,15-18,20,22-25H,10-11H2,(H,21,26)/t15-,16+,17+,18-,20+/m1/s1
InChIKeyFSMWGHKWKYCPKE-QTVCLEQKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNC(=O)c2cccc(c2)OC3C(C(C(C(O3)CO)O)O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNC(=O)c2cccc(c2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
ACDLabs 10.04O=C(NCc1ccccc1)c3cc(OC2OC(C(O)C(O)C2O)CO)ccc3
CACTVS 3.341OC[C@H]1O[C@H](Oc2cccc(c2)C(=O)NCc3ccccc3)[C@H](O)[C@@H](O)[C@H]1O
CACTVS 3.341OC[CH]1O[CH](Oc2cccc(c2)C(=O)NCc3ccccc3)[CH](O)[CH](O)[CH]1O
FormulaC20 H23 N O7
NameN-BENZYL-3-(ALPHA-D-GALACTOS-1-YL)-BENZAMIDE;
N-BENZYL-3-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLOXY)-BENZAMIDE;
BMSC001;
3-BENZYLAMINOCARBONYLPHENYL-ALPHA-D-GALACTOSIDE;
BAPG
ChEMBL
DrugBankDB03446
ZINCZINC000006580001
PDB chain1fd7 Chain M Residue 104 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1fd7 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 E51 Q56 H57 W88 N90 K91
Binding residue
(residue number reindexed from 1)		Y12 E51 Q56 H57 W88 N90 K91
Annotation score1
Binding affinityMOAD: ic50=14mM
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:1fd7, PDBe:1fd7, PDBj:1fd7
PDBsum1fd7
PubMed11173465
UniProtP32890|ELBP_ECOLX Heat-labile enterotoxin B chain (Gene Name=eltB)

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