Structure of PDB 3v0a Chain A Binding Site BS02

Receptor Information
>3v0a 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]
MPFVNKQFNYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHNKIWVIPERDT
FTNPEEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYS
TDLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELN
LVIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEESL
EVDTNPLLGAGKFATDPAVTLAHQLIHAGHRLYGIAINPNRVFKVNTNAY
YEMSGLEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKA
KSIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYT
EDNFVKFFKVLNAKTFLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAAN
FNGQNTEINNMNFTKLKNFTGLFEFYKLLCVRGILNDLCIKVNNWDLFFS
PSEDNFTNDLNKGEEITSDTNIEAAEENISLDLIQQYYLTFNFDNEPENI
SIENLSSDIIGQLELMPNIERFPNGKKYELDKYTMFHYLRAQEFEHGKSR
IALTNSVNEALLNPSRVYTFFSSDYVKKVNKATEAAMFLGWVEQLVYDFT
DETSEVSTTDKIADITIIIPYIGPALNIGNMLYKDDFVGALIFSGAVILL
EFIPEIAIPVLGTFALVSYIANKVLTVQTIDNALSKRNEKWDEVYKYIVT
NWLAKVNTQIDLIRKKMKEALENQAEATKAIINYQYNQYTEEEKNNINFN
IDDLSSKLNESINKAMININKFLNQCSVSYLMNSMIPYGVKRLEDFDASL
KDALLKYIYDNRGTLIGQVDRLKDKVNNTLSTDIPFQLSKYVDNQRLLST
FTEYIKNIINTSILNLRYESNHLIDLSRYASKINIGSKVNFDPIDKNQIQ
LFNLESSKIEVILKNAIVYNSMYENFSTSFWIRIPKYFNSISLNNEYTII
NCMENNSGWKVSLNYGEIIWTLQDTQEIKQRVVFKYSQMINISDYINRWI
FVTITNNRLNNSKIYINGRLIDQKPISNLGNIHASNNIMFKLDGCRDTHR
YIWIKYFNLFDKELNEKEIKDLYDNQSNSGILKDFWGDYLQYDKPYYMLN
LYDPNKYVDVNNVGIRGYMYLKGPRGSVMTTNIYLNSSLYRGAKFIIKKY
ASGNKDNIVRNNDRVYINVVVKNKEYRLATNASQAGVEKILSALEIPDVG
NLSQVVVMKSKNDQGITNKCKMNLQDNNGNDIGFIGFHQFNNIAKLVASN
WYNRQIERSSRTLGCSWEFIPVDDGWGERP
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain3v0a Chain A Residue 1298 [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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PDB3v0a Botulinum neurotoxin is shielded by NTNHA in an interlocked complex.
Resolution2.703 Å
Binding residue
(original residue number in PDB)		A575 N578 P579 R581
Binding residue
(residue number reindexed from 1)		A560 N563 P564 R566
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H223 Q224 H227 E262 A363
Catalytic site (residue number reindexed from 1) H223 Q224 H227 E262 A363
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: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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3v0a, PDBe:3v0a, PDBj:3v0a
PDBsum3v0a
PubMed22363010
UniProtP0DPI1|BXA1_CLOBH Botulinum neurotoxin type A (Gene Name=botA)

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