Structure of PDB 7ky2 Chain B Binding Site BS01

Receptor Information
>7ky2 Chain B (length=393) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMQFVNKQFNYKDPVNGVDIAYIKIPMQPVKAFKIHNKIWVIPERDTFTN
PEEGDLNPPVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLGRMLL
TSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSA
DIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEESLENPLLGAG
KFATDPAVTLAHELIHAGHRLYGIAINPNRVFKEVSFEELRTFGGHDAKF
IDSLQENEFRLYYYNKFKDIASTLNKAKSIVGASLQYMKNVFKEKYLLSE
DTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNFDKAVFK
INIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLKN
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain7ky2 Chain B Residue 500 [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]
PDB7ky2 Discovery of Dipeptides as Potent Botulinum Neurotoxin A Light-Chain Inhibitors.
Resolution2.78 Å
Binding residue
(original residue number in PDB)		H223 H227 E262
Binding residue
(residue number reindexed from 1)		H212 H216 E239
Annotation score4
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:7ky2, PDBe:7ky2, PDBj:7ky2
PDBsum7ky2
PubMed33603978
UniProtP0DPI1|BXA1_CLOBH Botulinum neurotoxin type A (Gene Name=botA)

[Back to BioLiP]