Structure of PDB 3qw6 Chain A Binding Site BS02

Receptor Information

>3qw6 Chain A (length=422) Species: 441771 (Clostridium botulinum A str. Hall)

PFVNKQFNYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHNKIWVIPERDTF
TNPEEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYST
DLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNL
VIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEESLE
VDTNPLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPNRVFKVNTNAYY
EMSGLEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKAK
SIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTE
DNFVKFFKVLNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANF
NGQNTEINNMNFTKLKNFTGLF

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: 3qw6 Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3qw6 Peptide inhibitors of botulinum neurotoxin serotype A: design, inhibition, cocrystal structures, structure-activity relationship and pharmacophore modeling.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): H223 H227 E262 N368
• Binding residue (residue number reindexed from 1): H222 H226 E261 N367
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H223 E224 H227 E262 R363
• Catalytic site (residue number reindexed from 1): H222 E223 H226 E261 R362
• 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:3qw6, PDBe:3qw6, PDBj:3qw6
• PDBsum: 3qw6
• PubMed: 22525749
• UniProt: P0DPI1|BXA1_CLOBH Botulinum neurotoxin type A (Gene Name=botA)