Structure of PDB 7n18 Chain A Binding Site BS01

Receptor Information
>7n18 Chain A (length=396) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSGLVPRGSHMEFVNKQFNYKDPVNGVDIAYIKIPMQPVKAFKIHNKIWV
IPERDTFTNPEEGDLNPPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYST
DLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNL
VIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEESLG
AGKFATDPAVTLAHELIHAGHRLYGIAINPNRVFKEVSFEELRTFGGHDA
KFIDSLQENEFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKEKY
LLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNFDK
AVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLK
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 chain7n18 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7n18 Structure-based Drug Design of Chiral Inhibitors for the Inhibition of Botulinum Neurotoxin A
Resolution2.03 Å
Binding residue
(original residue number in PDB)		H223 H227 E262
Binding residue
(residue number reindexed from 1)		H214 H218 E241
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:7n18, PDBe:7n18, PDBj:7n18
PDBsum7n18
PubMed34413962
UniProtP0DPI1|BXA1_CLOBH Botulinum neurotoxin type A (Gene Name=botA)

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