Structure of PDB 3k3q Chain B Binding Site BS01

Receptor Information

>3k3q Chain B (length=238) Species: 441771 (Clostridium botulinum A str. Hall)

QFVNKQFNYKDPVNGVDIAYIKIPNVGQMQPVKAFKIHNKIWVIPERDTF
TNPEEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYST
DLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNL
VIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEESGK
FATDPAVTLAHELIHAGHRLYGIAINPNRVFKVNTNAY

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: 3k3q Chain B Residue 251

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3k3q A Single-Domain Llama Antibody Potently Inhibits the Enzymatic Activity of Botulinum Neurotoxin by Binding to the Non-Catalytic alpha-Exosite Binding Region.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): H223 H227
• Binding residue (residue number reindexed from 1): H211 H215
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H223 E224 H227
• Catalytic site (residue number reindexed from 1): H211 E212 H215
• 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:3k3q, PDBe:3k3q, PDBj:3k3q
• PDBsum: 3k3q
• PubMed: 20138889
• UniProt: P0DPI1|BXA1_CLOBH Botulinum neurotoxin type A (Gene Name=botA)