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- PDB-2ca7: Conkunitzin-S1 Is The First Member Of A New Kunitz-Type Neurotoxi... -

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Basic information

Entry
Database: PDB / ID: 2ca7
TitleConkunitzin-S1 Is The First Member Of A New Kunitz-Type Neurotoxin Family- Structural and Functional Characterization
ComponentsCONKUNITZIN-S1
KeywordsTOXIN / CONKUNITZIN / NEUROTOXIN / KUNITZ-TYPE FOLD / POTASSIUM CHANNEL INHIBITOR / KUNITZ-DOMAIN
Function / homology
Function and homology information


potassium channel regulator activity / serine-type endopeptidase inhibitor activity / toxin activity / extracellular region
Similarity search - Function
Pancreatic trypsin inhibitor Kunitz domain / Factor Xa Inhibitor / BPTI/Kunitz family of serine protease inhibitors. / Pancreatic trypsin inhibitor Kunitz domain / Kunitz/Bovine pancreatic trypsin inhibitor domain / Pancreatic trypsin inhibitor (Kunitz) family profile. / Pancreatic trypsin inhibitor Kunitz domain superfamily / Few Secondary Structures / Irregular
Similarity search - Domain/homology
Kunitz-type conkunitzin-S1
Similarity search - Component
Biological speciesCONUS STRIATUS (striated cone)
MethodSOLUTION NMR / MOLECULAR DYNAMICS, SIMULATED ANNEALING, TORSION ANGLE DYNAMICS
AuthorsBayrhuber, M. / Vijayan, V. / Ferber, M. / Graf, R. / Korukottu, J. / Imperial, J. / Garrett, J.E. / Olivera, B.M. / Terlau, H. / Zweckstetter, M. / Becker, S.
CitationJournal: J. Biol. Chem. / Year: 2005
Title: Conkunitzin-S1 is the first member of a new Kunitz-type neurotoxin family. Structural and functional characterization.
Authors: Bayrhuber, M. / Vijayan, V. / Ferber, M. / Graf, R. / Korukottu, J. / Imperial, J. / Garrett, J.E. / Olivera, B.M. / Terlau, H. / Zweckstetter, M. / Becker, S.
History
SupersessionDec 19, 2005ID: 1YL2
DepositionDec 19, 2005Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jan 5, 2006Provider: repository / Type: Initial release
Revision 1.1May 8, 2011Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Jan 17, 2018Group: Database references / Source and taxonomy / Category: citation / entity_src_gen
Item: _citation.journal_abbrev / _citation.page_last ..._citation.journal_abbrev / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.title / _entity_src_gen.pdbx_host_org_scientific_name / _entity_src_gen.pdbx_host_org_strain
Revision 1.4Jan 15, 2020Group: Data collection / Other / Category: pdbx_database_status / pdbx_nmr_software
Item: _pdbx_database_status.status_code_cs / _pdbx_database_status.status_code_mr / _pdbx_nmr_software.name

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: CONKUNITZIN-S1


Theoretical massNumber of molelcules
Total (without water)6,9451
Polymers6,9451
Non-polymers00
Water0
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)20 / 20structures with the lowest energy
RepresentativeModel #1

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Components

#1: Protein CONKUNITZIN-S1


Mass: 6944.685 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Details: DISULFIDE BONDS BETWEEN C7-C57 AND C32-C53 / Source: (gene. exp.) CONUS STRIATUS (striated cone) / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P0C1X2*PLUS

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR detailsText: NONE

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Sample preparation

Details
Solution-IDContents
1100MM SODIUM ACETATE/10% D2O,0.5MM U-15N- CONKUNITZIN-S1
2100MM SODIUM ACETATE/10% D2O, 1MM U-15N/13C- CONKUNITZIN-S1
Sample conditionsIonic strength: 100 mM / pH: 5.2 / Temperature: 300.0 K

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NMR measurement

NMR spectrometer
TypeManufacturerModelField strength (MHz)Spectrometer-ID
Bruker OTHERBrukerOTHER6001
Bruker7002
Bruker8003
Bruker9004

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Processing

NMR software
NameVersionDeveloperClassification
Xplor-NIH2.9.7NILGES M.refinement
XwinNMR3.5structure solution
NMRPipe027.12.56structure solution
NMRDraw2004.245.17.31structure solution
Sparky110structure solution
ARIA2alphastructure solution
CYANA32structure solution
MARS1structure solution
RefinementMethod: MOLECULAR DYNAMICS, SIMULATED ANNEALING, TORSION ANGLE DYNAMICS
Software ordinal: 1
NMR ensembleConformer selection criteria: structures with the lowest energy
Conformers calculated total number: 20 / Conformers submitted total number: 20

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