Structure of PDB 2vu9 Chain A Binding Site BS03

Receptor Information

>2vu9 Chain A (length=425) Species: 36826 (Clostridium botulinum A)

HMDTSILNLRYESNHLIDLSRYASKINIGSKVNFDPIDKNQIQLFNLESS
KIEVILKNAIVYNSMYENFSTSFWIRIPKYFNSISLNNEYTIINCMENNS
GWKVSLNYGEIIWTLQDTQEIKQRVVFKYSQMINISDYINRWIFVTITNN
RLNNSKIYINGRLIDQKPISNLGNIHASNNIMFKLDGCRDTHRYIWIKYF
NLFDKELNEKEIKDLYDNQSNSGILKDFWGDYLQYDKPYYMLNLYDPNKY
VDVNNVGIRGYMYLKGPRGSVMTTNIYLNSSLYRGTKFIIKKYASGNKDN
IVRNNDRVYINVVVKNKEYRLATNASQAGVEKILSALEIPDVGNLSQVVV
MKSKNDQGITNKCKMNLQDNNGNDIGFIGFHQFNNIAKLVASNWYNRQIE
RSSRTLGCSWEFIPVDDGWGERPLQ

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 2vu9 Chain A Residue 2298

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2vu9 Crystal Structure of Botulinum Neurotoxin Type a in Complex with the Cell Surface Co-Receptor Gt1B- Insight Into the Toxin-Neuron Interaction.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): D1089 N1093
• Binding residue (residue number reindexed from 1): D217 N221
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): Q913 N979
• Catalytic site (residue number reindexed from 1): Q41 N107
• Enzyme Commision number: 3.4.24.69: bontoxilysin.

Gene Ontology

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:2vu9, PDBe:2vu9, PDBj:2vu9
• PDBsum: 2vu9
• PubMed: 18704164
• UniProt: P0DPI1|BXA1_CLOBH Botulinum neurotoxin type A (Gene Name=botA)