Structure of PDB 5v8r Chain A Binding Site BS01

Receptor Information

>5v8r Chain A (length=402) Species: 1491 (Clostridium botulinum)

HHSSGLVPRGSHMQFVNKQFNYKDPVNGVDIAYIKIPNQMQPVKAFKIHN
KIWVIPERDTFTNPEEGDLNPPPVSYYDSTYLSTDNEKDNYLKGVTKLFE
RIYSTDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRS
EELNLVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGF
EESLEPLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPNRVFKVSFEEL
RTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKAKSIVGASLQYMKN
VFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKT
YLNDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKL
KN

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: 5v8r Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5v8r Small molecule metalloprotease inhibitor with in vitro, ex vivo and in vivo efficacy against botulinum neurotoxin serotype A.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): H223 H227 E262
• Binding residue (residue number reindexed from 1): H223 H227 E249
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H223 E224 H227 E262 R363
• Catalytic site (residue number reindexed from 1): H223 E224 H227 E249 R348
• 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:5v8r, PDBe:5v8r, PDBj:5v8r
• PDBsum: 5v8r
• PubMed: 28698055
• UniProt: P0DPI1|BXA1_CLOBH Botulinum neurotoxin type A (Gene Name=botA)