Structure of PDB 1zkx Chain A Binding Site BS01

Receptor Information

>1zkx Chain A (length=400) Species: 1491 (Clostridium botulinum)

PKINSFNYNDPVNDRTILYIKPGGCQEFYKSFNIMKNIWIIPERNVIGTT
PQDFHPPTSLKNGDSSYYDPNYLQSDEEKDRFLKIVTKIFNRINNNLSGG
ILLEELSKANPYLGNDNTPDNQFHIGDASAVEIKFSNGSQDILLPNVIIM
GAEPDLFAAASSNISLRNNYMPSNHGFGSIAIVTFSPEYSFRFNDNSMNE
FIQDPALTLMHELIHSLHGLYGAKGITTKYTITGTNIEEFLTFGGTDLNI
ITSAQSNDIYTNLLADYKKIASKLSKVQVSNPLLNPYKDVFEAKYGLDKD
ASGIYSVNINKFNDIFKKLYSFTEFDLATKFQVKCRQTYIGQYKYFKLSN
LLNDSIYNISEGYNINNLKVNFRGQNANLNPRIITPITGRGLVKKIIRFC

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: 1zkx Chain A Residue 423

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1zkx Analysis of Active Site Residues of Botulinum Neurotoxin E by Mutational, Functional, and Structural Studies: Glu335Gln Is an Apoenzyme.
• Resolution: 2.52 Å
• Binding residue (original residue number in PDB): H211 H215 E250
• Binding residue (residue number reindexed from 1): H211 H215 E239
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H211 E212 H215 E250 R347
• Catalytic site (residue number reindexed from 1): H211 E212 H215 E239 R336
• 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:1zkx, PDBe:1zkx, PDBj:1zkx
• PDBsum: 1zkx
• PubMed: 15938619
• UniProt: Q00496|BXE_CLOBO Botulinum neurotoxin type E (Gene Name=botE)