Structure of PDB 3bta Chain A Binding Site BS01

Receptor Information
>3bta Chain A (length=1277) Species: 1491 (Clostridium botulinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFVNKQFNYKDPVNGVDIAYIKIPNVGQMQPVKAFKIHNKIWVIPERDTF
TNPEEGDLNPPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYST
DLGRMLLTSIVRGIPFWGGSTIDTELKVIDTNCINVIQPDGSYRSEELNL
VIIGPSADIIQFECKSFGHEVLNLTRNGYGSTQYIRFSPDFTFGFEESLE
VDTNPLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPNRVFKVNTNAYY
EMSGLEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKAK
SIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTE
DNFVKFFKVLNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANF
NGQNTEINNMNFTKLKNFTGLFEFYKLLCVRNDLCIKVNNWDLFFSPSED
NFTNDLNKGEEITSDTNIEAAEENISLDLIQQYYLTFNFDNEPENISIEN
LSSDIIGQLELMPNIERFPNGKKYELDKYTMFHYLRAQEFEHGKSRIALT
NSVNEALLNPSRVYTFFSSDYVKKVNKATEAAMFLGWVEQLVYDFTDETS
EVSTTDKIADITIIIPYIGPALNIGNMLYKDDFVGALIFSGAVILLEFIP
EIAIPVLGTFALVSYIANKVLTVQTIDNALSKRNEKWDEVYKYIVTNWLA
KVNTQIDLIRKKMKEALENQAEATKAIINYQYNQYTEEEKNNINFNIDDL
SSKLNESINKAMININKFLNQCSVSYLMNSMIPYGVKRLEDFDASLKDAL
LKYIYDNRGTLIGQVDRLKDKVNNTLSTDIPFQLSKYVDNQRLLSTFTEY
IKNIINTSILNLRYESNHLIDLSRYASKINIGSKVNFDPIDKNQIQLFNL
ESSKIEVILKNAIVYNSMYENFSTSFWIRIPKYFNSISLNNEYTIINCME
NNSGWKVSLNYGEIIWTLQDTQEIKQRVVFKYSQMINISDYINRWIFVTI
TNNRLNNSKIYINGRLIDQKPISNLGNIHASNNIMFKLDGCRDTHRYIWI
KYFNLFDKELNEKEIKDLYDNQSNSGILKDFWGDYLQYDKPYYMLNLYDP
NKYVDVNNVGIRGYMYLKGPRGSVMTTNIYLNSSLYRGTKFIIKKYASGN
KDNIVRNNDRVYINVVVKNKEYRLATNASQAGVEKILSALEIPDVGNLSQ
VVVMKSKNDQGITNKCKMNLQDNNGNDIGFIGFHQFNNIAKLVASNWYNR
QIERSSRTLGCSWEFIPVDDGWGERPL
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 chain3bta Chain A Residue 1311 [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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PDB3bta Crystal structure of botulinum neurotoxin type A and implications for toxicity.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		H222 H226 E261
Binding residue
(residue number reindexed from 1)		H222 H226 E261
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Q912 N978
Catalytic site (residue number reindexed from 1) Q894 N960
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:3bta, PDBe:3bta, PDBj:3bta
PDBsum3bta
PubMed9783750
UniProtP0DPI1|BXA1_CLOBH Botulinum neurotoxin type A (Gene Name=botA)

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