Structure of PDB 6xcd Chain A Binding Site BS02

Receptor Information
>6xcd Chain A (length=423) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQFVNKQFNYKDPVNGVDIAYIKIPNVGQMQPVKAFKIHNKIWVIPERDT
FTNPEEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYS
TDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELN
LVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEESL
EVDTNPLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPNRVFKVNTNAY
YEMSGLEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKA
KSIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYT
EDNFVKFFKVLNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAAN
FNGQNTEINNMNFTKLKNFTGLF
Ligand information
Ligand IDUZS
InChIInChI=1S/C7H15NO2S/c9-7(8-10)5-3-1-2-4-6-11/h10-11H,1-6H2,(H,8,9)
InChIKeyXKCHGAJRKPXTNT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C(CCCS)CCC(=O)NO
CACTVS 3.385ONC(=O)CCCCCCS
ACDLabs 12.01ONC(CCCCCCS)=O
FormulaC7 H15 N O2 S
NameN-hydroxy-7-sulfanylheptanamide
ChEMBL
DrugBank
ZINC
PDB chain6xcd Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6xcd Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		C165 H223 E224 H227 E262 Y366
Binding residue
(residue number reindexed from 1)		C165 H223 E224 H227 E262 Y366
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6xcd, PDBe:6xcd, PDBj:6xcd
PDBsum6xcd
PubMed32886509
UniProtP0DPI0|BXA1_CLOBO Botulinum neurotoxin type A (Gene Name=botA)

[Back to BioLiP]