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Structure of PDB 1fd7 Chain E Binding Site BS01

Receptor Information >1fd7 Chain E (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 ID AI1 InChI InChI=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 InChIKey FSMWGHKWKYCPKE-QTVCLEQKSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CNC(=O)c2cccc(c2)OC3C(C(C(C(O3)CO)O)O)O OpenEye OEToolkits 1.5.0 c1ccc(cc1)CNC(=O)c2cccc(c2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O ACDLabs 10.04 O=C(NCc1ccccc1)c3cc(OC2OC(C(O)C(O)C2O)CO)ccc3 CACTVS 3.341 OC[C@H]1O[C@H](Oc2cccc(c2)C(=O)NCc3ccccc3)[C@H](O)[C@@H](O)[C@H]1O CACTVS 3.341 OC[CH]1O[CH](Oc2cccc(c2)C(=O)NCc3ccccc3)[CH](O)[CH](O)[CH]1O Formula C20 H23 N O7 Name N-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 DrugBank DB03446 ZINC ZINC000006580001 PDB chain 1fd7 Chain E Residue 104 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 1fd7 Exploration of the GM1 receptor-binding site of heat-labile enterotoxin and cholera toxin by phenyl-ring-containing galactose derivatives. Resolution 1.8 Å Binding residue (original residue number in PDB) E11 Y12 E51 Q56 H57 Q61 W88 N90 K91 Binding residue (residue number reindexed from 1) E11 Y12 E51 Q56 H57 Q61 W88 N90 K91 Annotation score 1 Binding affinity MOAD: ic50=14mM PDBbind-CN: -logKd/Ki=1.85,IC50=14mM

Enzymatic activity Enzyme Commision number ?

Gene Ontology Molecular Function GO:0090729 toxin activity

	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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