Structure of PDB 5bqm Chain C Binding Site BS01

Receptor Information

>5bqm Chain C (length=443) Species: 1491 (Clostridium botulinum)

TWPVKDFNYSDPVNDNDILYLRIPQNKLITTPVKAFMITQNIWVIPERFS
SDTNPSLSKPPRPTSKYQSYYDPSYLSTDEQKDTFLKGIIKLFKRINERD
IGKKLINYLVVGSPFMGDSSTPEDTFDFTRHTTNIAVEKFENGSWKVTNI
ITPSVLIFGPLPNILDYTASLTLQGQQSNPSFEGFGTLSILKVAPEFLLT
FSDVTSNQSSAVLGKSIFCMDPVIALMHELTHSLHQLYGINIPSDKRIRP
QVSEGFFSQDGPNVQFEELYTFGGLDVEIIPQIERSQLREKALGHYKDIA
KRLNNINKTIPSSWISNIDKYKKIFSEKYNFDKDNTGNFVVNIDKFNSLY
SDLTNVMSEVVYSSQYNVKNRTHYFSRHYLPVFANILDDNIYTIRDGFNL
TNKGFNIENSGQNIERNPALQKLSSESVVDLFTKVCVDGIITS

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: 5bqm Chain C Residue 1000

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5bqm Structural analysis of Clostridium botulinum neurotoxin type D as a platform for the development of targeted secretion inhibitors.
• Resolution: 3.1 Å
• Binding residue (original residue number in PDB): H229 H233 E269
• Binding residue (residue number reindexed from 1): H228 H232 E268
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H229 E230 H233 E269 R372
• Catalytic site (residue number reindexed from 1): H228 E229 H232 E268 R371
• 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:5bqm, PDBe:5bqm, PDBj:5bqm
• PDBsum: 5bqm
• PubMed: 26324071
• UniProt: P19321|BXD_CBDP Botulinum neurotoxin type D (Gene Name=botD)