Structure of PDB 3d3x Chain B Binding Site BS02

Receptor Information

>3d3x Chain B (length=407) Species: 1492 (Clostridium butyricum)

PKINSFNYNDPVNDRTILYIKPGGCQEFYKSFNIMKNIWIIPERNVIGTT
PQDFHPPTKNGDSSYYDPNYLQSDEEKDRFLKIVTKIFNRINNNLSGGIL
LEELSKANPYLGNDNTPDNQFHIGDASAVEIKFSNGSQDILLPNVIIMGA
EPDLFETNSSNISLRNNYMPSNHGFGSIAIVTFSPEYSFRFNDNSMNEFI
QDPALTLMHELIHSLHGLYGAKGITTKYTITQKQNPLITNIRGTNIEEFL
TFGGTDLNIITSAQSNDIYTNLLADYKKIASKLSKVQVSNPLLNPYKDVF
EAKYGLDKDASGIYSVNINKFNDIFKKLYSFTEFDLATKFQVKCRQTYIG
QYKYFKLSNLLNDSIYNISEGYNINNLKVNFRGQNANLNPRIITPITGRG
LVKKIIR

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: 3d3x Chain B Residue 822

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3d3x SNAP-25 substrate peptide (residues 180-183) binds to but bypasses cleavage by catalytically active Clostridium botulinum neurotoxin E.
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): H211 H215 E250
• Binding residue (residue number reindexed from 1): H209 H213 E248
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H211 E212 H215 E250 R347
• Catalytic site (residue number reindexed from 1): H209 E210 H213 E248 R345

Gene Ontology

Molecular Function

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

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:3d3x, PDBe:3d3x, PDBj:3d3x
• PDBsum: 3d3x
• PubMed: 18658150
• UniProt: Q9K395