Structure of PDB 1f82 Chain A Binding Site BS01

Receptor Information

>1f82 Chain A (length=424) Species: 1491 (Clostridium botulinum)

PVTINNFNYNDPIDNNNIIMMEPPFARGTGRYYKAFKITDRIWIIPERYT
FGYKPEDFNKSSGIFNRDVCEYYDPDYLNTNDKKNIFLQTMIKLFNRIKS
KPLGEKLLEMIINGIPYLGDRRVPLEEFNTNIASVTVNKLISNPGEVERK
KGIFANLIIFGPGPVLNENETIDIGIQNHFASREGFGGIMQMKFCPEYVS
VFNNVQENKGASIFNRRGYFSDPALILMHELIHVLHGLYGIKVDDLPIVP
NEKKFFMQSTDAIQAEELYTFGGQDPSIITPSTDKSIYDKVLQNFRGIVD
RLNKVLVCISDPNININIYKNKFKDKYKFVEDSEGKYSIDVESFDKLYKS
LMFGFTETNIAENYKIKTRASYFSDSLPPVKIKNLLDNEIYTIEEGFNIS
DKDMEKEYRGQNKAINKQAYEEIS

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 1f82 Chain A Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1f82 Cocrystal structure of synaptobrevin-II bound to botulinum neurotoxin type B at 2.0 A resolution.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): H229 H233 E267
• Binding residue (residue number reindexed from 1): H229 H233 E267
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H229 E230 H233 E267 R369
• Catalytic site (residue number reindexed from 1): H229 E230 H233 E267 R369
• Enzyme Commision number: 3.4.24.69: bontoxilysin.

Gene Ontology

Molecular Function

• GO:0004222 metalloendopeptidase activity
• GO:0008270 zinc ion binding

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:1f82, PDBe:1f82, PDBj:1f82
• PDBsum: 1f82
• PubMed: 10932255
• UniProt: P10844|BXB_CLOBO Botulinum neurotoxin type B (Gene Name=botB)