Structure of PDB 3ds9 Chain A Binding Site BS02

Receptor Information

>3ds9 Chain A (length=398) Species: 1491 (Clostridium botulinum)

FVNKQFNYKDPVNGVDIAYIKIPNAMQPVKAFKIHNKIWVIPERDTFTNP
EEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLG
RMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNLVII
GPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEEAGKFAT
DPAVTLAHELIHAGHRLYGIAINPNRVFKVNTNASGLEVSFEELRTFGGH
DAKFIDSLQENEFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKE
KYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNF
DKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLK

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: 3ds9 Chain A Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ds9 A Potent Peptidomimetic Inhibitor of Botulinum Neurotoxin Serotype A Has a Very Different Conformation than SNAP-25 Substrate
• Resolution: 1.758 Å
• Binding residue (original residue number in PDB): H223 H227 E262
• Binding residue (residue number reindexed from 1): H208 H212 E243
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H223 E224 H227 E262 R363
• Catalytic site (residue number reindexed from 1): H208 E209 H212 E243 R344
• 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:3ds9, PDBe:3ds9, PDBj:3ds9
• PDBsum: 3ds9
• PubMed: 18940613
• UniProt: P0DPI1|BXA1_CLOBH Botulinum neurotoxin type A (Gene Name=botA)