Structure of PDB 7n18 Chain B Binding Site BS02

Receptor Information
>7n18 Chain B (length=397) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSGLVPRGSHMEFVNKQFNYKDPVNGVDIAYIKIPNVGQMQPVKAFKIHN
KIWVIPERDTFTNPEEGDLNPVSYYDSTYLSTDNEKDNYLKGVTKLFERI
YSTDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEE
LNLVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEE
SPLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPNRVEVSFEELRTFGG
HDAKFIDQENEFRLYYYNKFKDIASTLNKAKSIVGTTASLQYMKNVFKEK
YLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKVLNRKTYLNFD
KAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLK
Ligand information
Ligand IDC7I
InChIInChI=1S/C11H14ClNO3/c12-10-3-1-8(2-4-10)9(5-6-14)7-11(15)13-16/h1-4,9,14,16H,5-7H2,(H,13,15)/t9-/m1/s1
InChIKeyQBLNQHDMSLPBCU-SECBINFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C(CCO)CC(=O)NO)Cl
OpenEye OEToolkits 2.0.7c1cc(ccc1[C@H](CCO)CC(=O)NO)Cl
CACTVS 3.385OCC[C@H](CC(=O)NO)c1ccc(Cl)cc1
ACDLabs 12.01Clc1ccc(cc1)C(CCO)CC(=O)NO
CACTVS 3.385OCC[CH](CC(=O)NO)c1ccc(Cl)cc1
FormulaC11 H14 Cl N O3
Name(3R)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide
ChEMBLCHEMBL4869874
DrugBank
ZINC
PDB chain7n18 Chain B Residue 502 [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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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)		F163 F194 H223 E224 H227 E262 R363 Y366 F369
Binding residue
(residue number reindexed from 1)		F165 F196 H219 E220 H223 E244 R343 Y346 F349
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
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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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