Structure of PDB 2g7q Chain A Binding Site BS01

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 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 chain2g7q Chain A Residue 452 [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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PDB2g7q Light chain of botulinum neurotoxin serotype A: structural resolution of a catalytic intermediate.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		H222 H226 E261
Binding residue
(residue number reindexed from 1)		H218 H222 E255
Annotation score4
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)

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