Structure of PDB 6xcb Chain A Binding Site BS02

Receptor Information

>6xcb Chain A (length=414) Species: 1491 (Clostridium botulinum)

QFVNKQFNYKDPVNGVDIAYIKIPNVQMQPVKAFKIHNKIWVIPERDTFT
NPEEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTD
LGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQSYRSEELNLVIIG
PSADIIQFECKSFGLNLTRNGYGSTQYIRFSPDFTFGFEESLEVDTNPLL
GAGKFATDPAVTLAHELIHAGHRLYGIAINPNRVFKVNTNAYYEMSGLEV
SFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKAKSIVGTTA
SLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFF
KVLNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEI
NNMNFTKLKNFTGL

Ligand information

• Ligand ID: UZY
• InChI: InChI=1S/C6H13NO2S/c8-6(7-9)4-2-1-3-5-10/h9-10H,1-5H2,(H,7,8)
• InChIKey: UVHGRHBRZBMHBD-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C(CCC(=O)NO)CCS
  ACDLabs 12.01: C(CCCCCS)(NO)=O
  CACTVS 3.385: ONC(=O)CCCCCS
• Formula: C6 H13 N O2 S
• Name: N-hydroxy-6-sulfanylhexanamide
• PDB chain: 6xcb Chain A Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6xcb Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A.
• Resolution: 1.74 Å
• Binding residue (original residue number in PDB): F163 E164 C165 H223 E224 H227 E262 Y366
• Binding residue (residue number reindexed from 1): F158 E159 C160 H215 E216 H219 E254 Y358
• Annotation score: 1

Enzymatic activity

• 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:6xcb, PDBe:6xcb, PDBj:6xcb
• PDBsum: 6xcb
• PubMed: 32886509
• UniProt: P0DPI0|BXA1_CLOBO Botulinum neurotoxin type A (Gene Name=botA)