Structure of PDB 3ffz Chain A Binding Site BS01

Receptor Information
>3ffz Chain A (length=1246) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKINSFNYNDPVNDRTILYIKPGGCQEFYKSFNIMKNIWIIPERNVIGTT
PQDFHPPTSLKNGDSSYYDPNYLQSDEEKDRFLKIVTKIFNRINNNLSGG
ILLEELSKANPYLGNDNTPDNQFHIGDASAVEIKFSNGSQDILLPNVIIM
GAEPDLFETNSSNISLRNNYMPSNHGFGSIAIVTFSPEYSFRFNDNCMNE
FIQDPALTLMHELIHSLHGLYGAKGITTKYTITQKQNPLITNIRGTNIEE
FLTFGGTDLNIITSAQSNDIYTNLLADYKKIASKLSKVQVSNPLLNPYKD
VFEAKYGLDKDASGIYSVNINKFNDIFKKLYSFTEFDLATKFQVKCRQTY
IGQYKYFKLSNLLNDSIYNISEGYNINNLKVNFRGQNANLNPRIITPITG
RGLVKKIIRFCKNIVSVKGIRKSICIEINNGELFFVASENSYNDDNINTP
KEIDDTVTSNDLDQVILNFNSESAPGLSDEKLNLTIQNDAYIPKYDSNGT
SDIEQHDVNELNVFFYLDAQKVPEGENNVNLTSSIDTALLEQPKIYTFFS
SEFINNVNKPVQAALFVSWIQQVLVDFTTEANQKSTVDKIADISIVVPYI
GLALNIGNEAQKGNFKDALELLGAGILLEFEPELLIPTILVFTIKSFLGS
SDNKNKVIKAINNALKERDEKWKEVYSFIVSNWMTKINTQFNKRKEQMYQ
ALQNQVNAIKTIIESKYNSYTLEEKNELTNKYDIKQIENELNQKVSIAMN
NIDRFLTESSISYLMKIINEVKINKLREYDENVKTYLLNYIIQHGSILGE
SQQELNSMVTDTLNNSIPFKLSSYTDDKILISYFNKFFKRIKSSSVLNMR
YKNDKYVDTSGYDSNININGDVYKYPTNKNQFGIYNDKLSEVNISQNDYI
IYDNKYKNFSISFWVRIPNYDNKIVNVNNEYTIINCMRDNNSGWKVSLNH
NEIIWTLQDNAGINQKLAFNYGNANGISDYINKWIFVTITNDRLGDSKLY
INGNLIDQKSILNLGNIHVSDNILFKIVNCSYTRYIGIRYFNIFDKELDE
TEIQTLYSNEPNTNILKDFWGNYLLYDKEYYLLNVLKPNNFIDRRKDSTL
SINNIRSTILLANRLYSGIKVKIQRVNNSSTNDNLVRKNDQVYINFVASK
THLFPLYADTATTNKEKTIKISSSGNRFNQVVVMNSVGNNCTMNFKNNNG
NNIGLLGFKADTVVASTWYYTHMRDHTNSNGCFWNFISEEHGWQEK
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 chain3ffz Chain A Residue 1300 [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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PDB3ffz Domain organization in Clostridium botulinum neurotoxin type E is unique: its implication in faster translocation.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		H212 H216 E251
Binding residue
(residue number reindexed from 1)		H211 H215 E250
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H212 E213 H216 E251 R348
Catalytic site (residue number reindexed from 1) H211 E212 H215 E250 R347
Enzyme Commision number 3.4.24.69: bontoxilysin.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
GO:0008289 lipid binding
GO:0008320 protein transmembrane transporter activity
GO:0046872 metal ion binding
GO:0090729 toxin activity
Biological Process
GO:0006508 proteolysis
GO:0035821 modulation of process of another organism
GO:0071806 protein transmembrane transport
Cellular Component
GO:0005576 extracellular region
GO:0016020 membrane
GO:0020002 host cell plasma membrane
GO:0030430 host cell cytoplasm
GO:0044161 host cell cytoplasmic vesicle
GO:0044164 host cell cytosol
GO:0044221 host cell synapse
GO:0044231 host cell presynaptic membrane

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3ffz, PDBe:3ffz, PDBj:3ffz
PDBsum3ffz
PubMed19118561
UniProtQ00496|BXE_CLOBO Botulinum neurotoxin type E (Gene Name=botE)

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