Structure of PDB 4f83 Chain A Binding Site BS03

Receptor Information

>4f83 Chain A (length=413) Species: 1491 (Clostridium botulinum)

SINDSKILSLQNKKNALVDTSGYNAEVRLEGDVQVNTIYTNDFKLSSSGD
KIIVNLNNNILYYENSSVSFWIKISKDLTNSHNEYTIINSIKQNSGWKLC
IRNGNIEWILQDINRKYKSLIFDYSESLSHTGYTNKWFFVTITNNIMGYM
KLYINGELKQSERIEDLDEVKLDKTIVFGIDENIDENQMLWIRDFNIFSK
ELSNEDINIVYEGQILRNVIKDYWGNPLKFDTEYYMINYNYIDRYIAPKN
NILVLVQYSDISKLYTKNPITIKSAANKNPYSRILNGDDIMFHMLYDSRE
YMIIRDTDTIYATQGGQCSKNCVYALKLQSNLGNYGIGIFSIKNIVSQNK
YCSQIFSSFMKNTMLLADIYKPWRFSFENAYTPVAVTNYETKLLSTSSFW
KFISRDPGWVEHH

Ligand information

• Ligand ID: SO4
• InChI: InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
• InChIKey: QAOWNCQODCNURD-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: [O-]S(=O)(=O)[O-]
  CACTVS 3.341: [O-][S]([O-])(=O)=O
  ACDLabs 10.04: [O-]S([O-])(=O)=O
• Formula: O4 S
• Name: SULFATE ION
• DrugBank: DB14546
• PDB chain: 4f83 Chain A Residue 1304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4f83 Structural insights into the functional role of the Hcn sub-domain of the receptor-binding domain of the botulinum neurotoxin mosaic serotype C/D.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): Y1114 N1137 Y1165
• Binding residue (residue number reindexed from 1): Y245 N268 Y296
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): K910 R971
• Catalytic site (residue number reindexed from 1): K44 R102

Gene Ontology

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:4f83, PDBe:4f83, PDBj:4f83
• PDBsum: 4f83
• PubMed: 23523511
• UniProt: Q5DW55