Structure of PDB 2imc Chain A Binding Site BS01

Receptor Information

>2imc Chain A (length=401) Species: 1491 (Clostridium botulinum)

SSGLVPRGSHMQFVNKQFNYKDPVNGVDIAYIKIPQMQPVKAFKIHNKIW
VIPERDTFTNPEEGDLNPPPEQVPVSYYDSTYLSTDNEKDNYLKGVTKLF
ERIYSTDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYR
SEELNLVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFG
FEESLGAGKFATDPAVTLAHELIHAGHRLYGIAINPNRVEVSFEELRTFG
GHDAKFIDSLQENEFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVF
KEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYL
NFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLK
N

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: 2imc Chain A Residue 600

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2imc Structures of Clostridium botulinum Neurotoxin Serotype A Light Chain Complexed with Small-Molecule Inhibitors Highlight Active-Site Flexibility.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): H223 H227 E262
• Binding residue (residue number reindexed from 1): H220 H224 E245
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H223 E224 H227 E262 R363
• Catalytic site (residue number reindexed from 1): H220 E221 H224 E245 R346
• 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:2imc, PDBe:2imc, PDBj:2imc
• PDBsum: 2imc
• PubMed: 17524984
• UniProt: P0DPI1|BXA1_CLOBH Botulinum neurotoxin type A (Gene Name=botA)