Structure of PDB 3pme Chain A Binding Site BS01

Receptor Information

>3pme Chain A (length=415) Species: 1491 (Clostridium botulinum)

INDSKILSLQNKKNALVDTSGYNAEVRLEGDVQVNTIYTNDFKLSSSGDK
IIVNLNNNILYSAIYENSSVSFWIKISKDLTNSHNEYTIINSIKQNSGWK
LCIRNGNIEWILQDINRKYKSLIFDYSESLSHTGYTNKWFFVTITNNIMG
YMKLYINGELKQSERIEDLDEVKLDKTIVFGIDENIDENQMLWIRDFNIF
SKELSNEDINIVYEGQILRNVIKDYWGNPLKFDTEYYMINYNYIDRYIAP
KNNILVLVQYSDISKLYTKNPITIKSAANKNPYSRILNGDDIMFHMLYDS
REYMIIRDTDTIYATQGGQCSKNCVYALKLQSNLGNYGIGIFSIKNIVSQ
YCSQIFSSFMKNTMLLADIYKPWRFSFENAYTPVAVTNYETKLLSTSSFW
KFISRDPGWVEHHHH

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: 3pme Chain A Residue 2

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3pme Crystal structure of the receptor binding domain of the botulinum C-D mosaic neurotoxin reveals potential roles of lysines 1118 and 1136 in membrane interactions.
• Resolution: 1.56 Å
• Binding residue (original residue number in PDB): Y1114 K1136 N1137 Y1165
• Binding residue (residue number reindexed from 1): Y247 K269 N270 Y298
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): K910 R971
• Catalytic site (residue number reindexed from 1): K43 R104

Gene Ontology

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:3pme, PDBe:3pme, PDBj:3pme
• PDBsum: 3pme
• PubMed: 21130733
• UniProt: Q5DW55