Structure of PDB 4m1u Chain F Binding Site BS01

Receptor Information
>4m1u Chain F (length=70) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADCAKGKIEFSKYNEDDTFTVKVDGKEYWTSRWNLQPLLQSAQLTGMTVT
IKSSTCESGSGFAEVQFNND
Ligand information
Ligand IDMBG
InChIInChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1
InChIKeyHOVAGTYPODGVJG-VOQCIKJUSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04OC1C(O)C(O)C(OC1OC)CO
OpenEye OEToolkits 1.5.0CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
CACTVS 3.341CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
CACTVS 3.341CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0COC1C(C(C(C(O1)CO)O)O)O
FormulaC7 H14 O6
Namemethyl beta-D-galactopyranoside;
METHYL-BETA-GALACTOSE;
methyl beta-D-galactoside;
methyl D-galactoside;
methyl galactoside
ChEMBLCHEMBL442951
DrugBankDB04046
ZINCZINC000004096161
PDB chain4m1u Chain G Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4m1u The crystal structure of shiga toxin type 2 with bound disaccharide guides the design of a heterobifunctional toxin inhibitor.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		D16 W29 G59
Binding residue
(residue number reindexed from 1)		D16 W29 G59
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0019836 hemolysis by symbiont of host erythrocytes
Cellular Component
GO:0005576 extracellular region

View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:4m1u, PDBe:4m1u, PDBj:4m1u
PDBsum4m1u
PubMed24225957
UniProtQ7DJJ2

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