Structure of PDB 7vhf Chain D Binding Site BS01

Receptor Information

>7vhf Chain D (length=70) Species: 562 (Escherichia coli)

ADCAKGKIEFSKYNEDDTFTVKVDGKEYWTSRWNLQPLLQSAQLTGMTVT
IKSSTCESGSGFAEVQFNND

Ligand information

• Ligand ID: 1PS
• InChI: InChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: REEBJQTUIJTGAL-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [O-][S](=O)(=O)CCC[n+]1ccccc1
  ACDLabs 10.04: [O-]S(=O)(=O)CCC[n+]1ccccc1
  OpenEye OEToolkits 1.5.0: c1cc[n+](cc1)CCCS(=O)(=O)[O-]
• Formula: C8 H11 N O3 S
• Name: 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE;
  1-(3-SULFOPROPYL) PYRIDINIUM;
  PPS
• PDB chain: 7vhf Chain D Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7vhf A unique peptide-based pharmacophore identifies an inhibitory compound against the A-subunit of Shiga toxin.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): N14 D16 T18 W29
• Binding residue (residue number reindexed from 1): N14 D16 T18 W29
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0019836 hemolysis by symbiont of host erythrocytes

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:7vhf, PDBe:7vhf, PDBj:7vhf
• PDBsum: 7vhf
• PubMed: 35794188
• UniProt: A7UQX3