Structure of PDB 2g7q Chain A Binding Site BS02

Receptor Information
>2g7q Chain A (length=411) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFVNKQFNYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHNKIWVIPERDTF
TNPEEGDLNPPPEAVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLGR
MLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNLVIIG
PSADIIQFECKSFGHDVLNLTRNGYGSTQYIRFSPDFTFGFEESLEVDTN
PLLGAGKFATDPAVTLAHELIHAEHRLYGIAINPNRVFKVNTNAYYEGLE
VSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDVASTLNKAKSIIGTT
ASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVNF
FKVINAKTFLNFDKAVFRINIVPDENYTIKDGFNLKGANLSTNFNGQNTE
INSRNFTRLKN
Ligand information
Ligand IDAHL
InChIInChI=1S/C6H15N5O2/c7-4(5(12)11-13)2-1-3-10-6(8)9/h4,13H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1
InChIKeyIXHTVNGQTIZAFS-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/NCCC[C@@H](C(=O)NO)N
ACDLabs 10.04O=C(NO)C(N)CCCNC(=[N@H])N
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCC(C(=O)NO)N
CACTVS 3.341N[C@@H](CCCNC(N)=N)C(=O)NO
CACTVS 3.341N[CH](CCCNC(N)=N)C(=O)NO
FormulaC6 H15 N5 O2
NameN-HYDROXY-L-ARGININAMIDE;
L-ARGININE HYDROXAMATE
ChEMBLCHEMBL376027
DrugBank
ZINC
PDB chain2g7q Chain A 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]
PDB2g7q Light chain of botulinum neurotoxin serotype A: structural resolution of a catalytic intermediate.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		F162 F193 H222 E223 H226
Binding residue
(residue number reindexed from 1)		F158 F189 H218 E219 H222
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H222 E223 H226 E261 A362
Catalytic site (residue number reindexed from 1) H218 E219 H222 E255 A356
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:2g7q, PDBe:2g7q, PDBj:2g7q
PDBsum2g7q
PubMed16846233
UniProtQ45894|BXA2_CLOBJ Botulinum neurotoxin type A2 (Gene Name=botA)

[Back to BioLiP]