Structure of PDB 4m1u Chain B Binding Site BS01

Receptor Information
>4m1u Chain B (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 ID1PS
InChIInChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyREEBJQTUIJTGAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[O-][S](=O)(=O)CCC[n+]1ccccc1
ACDLabs 10.04[O-]S(=O)(=O)CCC[n+]1ccccc1
OpenEye OEToolkits 1.5.0c1cc[n+](cc1)CCCS(=O)(=O)[O-]
FormulaC8 H11 N O3 S
Name3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE;
1-(3-SULFOPROPYL) PYRIDINIUM;
PPS
ChEMBL
DrugBank
ZINC
PDB chain4m1u Chain B Residue 101 [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)		N14 D16 T18 W29
Binding residue
(residue number reindexed from 1)		N14 D16 T18 W29
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

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

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