Structure of PDB 7kyf Chain C Binding Site BS01

Receptor Information
>7kyf Chain C (length=398) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVNKQFNYKDPVNGVDIAYIKIPNVMQPVKAFKIHNKIWVIPERDTFTNP
EEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLG
RMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNLVII
GPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEEAGKFAT
DPAVTLAHELIHAGHRLYGIAINPNRVFKVNTNASGLEVSFEELRTFGGH
DAKFIDSLQENEFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKE
KYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNF
DKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLK
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 chain7kyf Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7kyf Discovery of Dipeptides as Potent Botulinum Neurotoxin A Light-Chain Inhibitors.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		H223 H227 E262
Binding residue
(residue number reindexed from 1)		H208 H212 E243
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
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Biological Process
External links
PDB RCSB:7kyf, PDBe:7kyf, PDBj:7kyf
PDBsum7kyf
PubMed33603978
UniProtP0DPI0|BXA1_CLOBO Botulinum neurotoxin type A (Gene Name=botA)

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