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- PDB-1c49: STRUCTURAL AND FUNCTIONAL DIFFERENCES OF TWO TOXINS FROM THE SCOR... -

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Basic information

Entry
Database: PDB / ID: 1c49
TitleSTRUCTURAL AND FUNCTIONAL DIFFERENCES OF TWO TOXINS FROM THE SCORPION PANDINUS IMPERATOR
ComponentsTOXIN K-BETA
KeywordsTOXIN / SCORPION TOXIN / POTASSIUM CHANNELS BLOCKERS / ALPHA-K TOXIN FAMILY / NEUROTOXIN / NMR SOLUTION STRUCTURE
Function / homologyScorpion short toxins signature. / Scorpion short chain toxin, potassium channel inhibitor / Scorpion short toxin, BmKK2 / Knottin, scorpion toxin-like superfamily / ion channel inhibitor activity / potassium channel regulator activity / toxin activity / extracellular region / Potassium channel toxin alpha-KTx 7.2
Function and homology information
Biological speciesPandinus imperator (emperor scorpion)
MethodSOLUTION NMR / DISTANCE GEOMETRY SIMULATED ANNEALING
AuthorsKlenk, K.C. / Tenenholz, T.C. / Matteson, D.R. / Rogowski, R.S. / Blaustein, M.P. / Weber, D.J.
Citation
Journal: Proteins / Year: 2000
Title: Structural and functional differences of two toxins from the scorpion Pandinus imperator.
Authors: Klenk, K.C. / Tenenholz, T.C. / Matteson, D.R. / Rogowski, R.S. / Blaustein, M.P. / Weber, D.J.
#1: Journal: Mol.Pharmacol. / Year: 1996
Title: Three New Toxins from the Scorpion Pandinus Imperator Selectively Block Certain Voltage-Gated K+ Channels
Authors: Rogowski, R.S. / Collins, J.H. / O'Neill, T.J. / Gustafson, T.A. / Werkman, T.R. / Rogawski, M.A. / Tenenholz, T.C. / Weber, D.J. / Blaustein, M.P.
History
DepositionAug 17, 1999Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 22, 2000Provider: repository / Type: Initial release
Revision 1.1Apr 26, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Feb 16, 2022Group: Database references / Derived calculations
Category: database_2 / pdbx_struct_assembly / pdbx_struct_oper_list
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.4Dec 27, 2023Group: Data collection / Category: chem_comp_atom / chem_comp_bond
Revision 1.5Oct 30, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: TOXIN K-BETA


Theoretical massNumber of molelcules
Total (without water)4,0811
Polymers4,0811
Non-polymers00
Water00
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)18 / 500
Representative

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Components

#1: Protein/peptide TOXIN K-BETA / PITX-KB / ALPHA-KTX5.2


Mass: 4080.824 Da / Num. of mol.: 1 / Fragment: COMPLETE PEPTIDE
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pandinus imperator (emperor scorpion) / Tissue: VENOM / Plasmid: PSR9 / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21 (DE3) / References: UniProt: P55928
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111NOESY
121TOCSY
131DQF-COSY
141ROESY
151P.E.COSY
NMR detailsText: THE STRUCTURE WAS DETERMINED USING TWO-DIMENSIONAL NMR ON AN UNLABELED SAMPLE OF RECOMBINANT PITX-KB (M).

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Sample preparation

DetailsContents: 10% D2O AND 100%D2O
Sample conditionsIonic strength: 1.44 mM / pH: 3.5 / Pressure: 1 atm / Temperature: 310.00 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

NMR spectrometerType: Bruker DMX / Manufacturer: Bruker / Model: DMX / Field strength: 600 MHz

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Processing

NMR software
NameVersionDeveloperClassification
X-PLOR3.1BRUNGERrefinement
X-PLOR3.1BRUNGERstructure solution
RefinementMethod: DISTANCE GEOMETRY SIMULATED ANNEALING / Software ordinal: 1
Details: 425 NOE DISTANCE CONSTRAINTS, 22 H-BOND CONSTRAINTS, 11 CHI ANGLE CONSTRAINTS, 26 PHI ANGLE CONSTRAINTS
NMR ensembleConformers calculated total number: 500 / Conformers submitted total number: 18

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