Structure of PDB 1f31 Chain A Binding Site BS03

Receptor Information
>1f31 Chain A (length=1280) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVTINNFNYNDPIDNNNIIMMEPPFARGTGRYYKAFKITDRIWIIPERYT
FGYKPEDFNKSSGIFNRDVCEYYDPDYLNTNDKKNIFLQTMIKLFNRIKS
KPLGEKLLEMIINGIPYLGDRRVPLEEFNTNIASVTVNKLISNPGEVERK
KGIFANLIIFGPGPVLNENETIDIGIQNHFASREGFGGIMQMKFCPEYVS
VFNNVQEASIFNRRGYFSDPALILMHELIHVLHGLYGIKVDDLPIVPNEK
KFFMQSTDAIQAEELYTFGGQDPSIITPSTDKSIYDKVLQNFRGIVDRLN
KVLVCISDPNININIYKNKFKDKYKFVEDSEGKYSIDVESFDKLYKSLMF
GFTETNIAENYKIKTRASYFSDSLPPVKIKNLLDNEIYTIEEGFNISDKD
MEKEYRGQNKAINKQAYEEISKEHLAVYKIQMCKSGICIDVDNEDLFFIA
DKNSFSDDLSKNERIEYNTQSNYIENDFPINELILDTDLISKIELPSENT
ESLTDFNVDVPVYEKQPAIKKIFTDENTIFQYLYSQTFPLDIRDISLTSS
FDDALLFSNKVYSFFSMDYIKTANKVVEAGLFAGWVKQIVNDFVIEANKS
NTMDKIADISLIVPYIGLALNVGNETAKGNFENAFEIAGASILLEFIPEL
LIPVVGAFLLESYIDNKNKIIKTIDNALTKRNEKWSDMYGLIVAQWLSTV
NTQFYTIKEGMYKALNYQAQALEEIIKYRYNIYSEKEKSNINIDFNDINS
KLNEGINQAIDNINNFINGCSVSYLMKKMIPLAVEKLLDFDNTLKKNLLN
YIDENKIGSAEYEKSKVNKYLKTIMPFDLSIYTNDTILIEMFNKYNSEIL
NNIILNLRYKDNNLIDLSGYGAKVEVYDGVELNDKNQFKLTSSANSKIRV
TQNQNIIFNSVFLDFSVSFWIRIPKYKNDGIQNYIHNEYTIINCMKNNSG
WKISIRGNRIIWTLIDINGKTKSVFFEYNIREDISEYINRWFFVTITNNL
NNAKIYINGKLESNTDIKDIREVIANGEIIFKLDGDIDRTQFIWMKYFSI
FNTELSQSNIEERYKIQSYSEYLKDFWGNPLMYNKEYYMFNAGNKNSYIK
LKKDSPVGEILTRSKYNQNSKYINYRDLYIGEKFIIRRKSNSQSINDDIV
RKEDYIYLDFFNLNQEWRVYTYKYFKKEEEKLFLAPISDSDEFYNTIQIK
EYDEQPTYSCQLLFKKDEESTDEIGLIGIHRFYESGIVFEEYKDYFCISK
WYLKEVKRKPYNLKLGCNWQFIPKDEGWTE
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 chain1f31 Chain A Residue 1291 [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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PDB1f31 Structural analysis of the catalytic and binding sites of Clostridium botulinum neurotoxin B.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		H229 H233 E267
Binding residue
(residue number reindexed from 1)		H226 H230 E264
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H229 E230 H233 E267 R369
Catalytic site (residue number reindexed from 1) H226 E227 H230 E264 R366
Enzyme Commision number 3.4.24.69: bontoxilysin.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0005515 protein binding
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:1f31, PDBe:1f31, PDBj:1f31
PDBsum1f31
PubMed10932256
UniProtP10844|BXB_CLOBO Botulinum neurotoxin type B (Gene Name=botB)

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