Structure of PDB 3fii Chain A Binding Site BS02

Receptor Information
>3fii Chain A (length=403) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVVINSFNYNDPVNDDTILYMQIPYEEKSKKYYKAFEIMRNVWIIPERNT
IGTDPSDFDPPASLENGSSAYYDPNYLTTDAEKDRYLKTTIKLFKRINSN
PAGEVLLQEISYAKPYLGNEHTPINEFHPVTRTTSVNIKSSTNVKSSIIL
NLLVLGAGPDIFENSSYPVRKLMDSGGVYDPSNDGFGSINIVTFSPEYEY
TFNDTESFIADPAISLAHELIHALHGLYGARGVTYKETIKVKQAPLMIAE
KPIRLEEFLTFGGQDLNIITSAMKEKIYNNLLANYEKIATRLSRVNSAPP
EYDINEYKDYFQWKYGLDKNADGSYTVNENKFNEIYKKLYSFTEIDLANK
FKVKCRNTYFIKYGFLKVPNLLDDDIYTVSEGFNIGNLAVNNRGQNIKLN
PKI
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 chain3fii Chain A Residue 822 [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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PDB3fii Mode of VAMP substrate recognition and inhibition of Clostridium botulinum neurotoxin F.
Resolution2.17 Å
Binding residue
(original residue number in PDB)		E164 N165 S166 H227 H231 E266
Binding residue
(residue number reindexed from 1)		E163 N164 S165 H218 H222 E257
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H227 E228 H231 E266 R365
Catalytic site (residue number reindexed from 1) H218 E219 H222 E257 R356
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3fii, PDBe:3fii, PDBj:3fii
PDBsum3fii
PubMed19543288
UniProtA7GBG3|BXF_CLOBL Botulinum neurotoxin type F (Gene Name=F)

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