Structure of PDB 7n18 Chain B Binding Site BS03

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 IDC8I
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-/m0/s1
InChIKeyQBLNQHDMSLPBCU-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C(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
OpenEye OEToolkits 2.0.7c1cc(ccc1[C@@H](CCO)CC(=O)NO)Cl
CACTVS 3.385OCC[CH](CC(=O)NO)c1ccc(Cl)cc1
FormulaC11 H14 Cl N O3
Name(3S)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide
ChEMBLCHEMBL4847636
DrugBank
ZINC
PDB chain7n18 Chain B Residue 503 [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]
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)		I161 F194 H223 E224 E262 E351 Y366 F369
Binding residue
(residue number reindexed from 1)		I163 F196 H219 E220 E244 E331 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
View graph for
Biological Process
External links
PDB RCSB:7n18, PDBe:7n18, PDBj:7n18
PDBsum7n18
PubMed34413962
UniProtP0DPI1|BXA1_CLOBH Botulinum neurotoxin type A (Gene Name=botA)

[Back to BioLiP]