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- PDB-2ktx: COMPLETE KALIOTOXIN FROM ANDROCTONUS MAURETANICUS MAURETANICUS, N... -

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Basic information

Entry
Database: PDB / ID: 2ktx
TitleCOMPLETE KALIOTOXIN FROM ANDROCTONUS MAURETANICUS MAURETANICUS, NMR, 18 STRUCTURES
ComponentsKALIOTOXIN
KeywordsNEUROTOXIN / POTASSIUM CHANNEL INHIBITOR
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 3.1
Function and homology information
Biological speciesAndroctonus mauretanicus mauretanicus (scorpion)
MethodSOLUTION NMR / DISTANCE GEOMETRY, SIMULATED ANNEALING
AuthorsGairi, M. / Romi, R. / Fernandez, I. / Rochat, H. / Martin-Eauclaire, M.-F. / Van Rietschtoten, J. / Pons, M. / Giralt, E.
Citation
Journal: J.Pept.Sci. / Year: 1997
Title: 3D structure of kaliotoxin: is residue 34 a key for channel selectivity?
Authors: Gairi, M. / Romi, R. / Fernandez, I. / Rochat, H. / Martin-Eauclaire, M.F. / Van Rietschoten, J. / Pons, M. / Giralt, E.
#1: Journal: J.Biol.Chem. / Year: 1992
Title: Kaliotoxin, a Novel Peptidyl Inhibitor of Neuronal Bk-Type Ca(2+)-Activated K+ Channels Characterized from Androctonus Mauretanicus Mauretanicus Venom
Authors: Crest, M. / Jacquet, G. / Gola, M. / Zerrouk, H. / Benslimane, A. / Rochat, H. / Mansuelle, P. / Martin-Eauclaire, M.F.
History
DepositionFeb 27, 1997Processing site: BNL
Revision 1.0Jun 16, 1997Provider: repository / Type: Initial release
Revision 1.1Mar 3, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Dec 20, 2017Group: Database references / Derived calculations / Other
Category: citation / pdbx_database_status ...citation / pdbx_database_status / pdbx_struct_assembly / pdbx_struct_assembly_prop / pdbx_struct_oper_list
Item: _citation.pdbx_database_id_DOI / _pdbx_database_status.process_site
Revision 1.4Nov 13, 2024Group: Data collection / Database references / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / pdbx_nmr_software
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_nmr_software.name

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: KALIOTOXIN


Theoretical massNumber of molelcules
Total (without water)4,1651
Polymers4,1651
Non-polymers00
Water00
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_5551
Buried area0 Å2
ΔGint0 kcal/mol
Surface area3000 Å2
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)18 / 35TOTAL ENERGY/DISTANCE VIOLATIONS
Representative

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Components

#1: Protein/peptide KALIOTOXIN


Mass: 4165.052 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Androctonus mauretanicus mauretanicus (scorpion)
Species: Androctonus mauretanicus / Strain: mauretanicus / References: UniProt: P24662
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

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Sample preparation

Sample conditionspH: 5.5 / Temperature: 298 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

NMR spectrometerType: Bruker AVANCE DMX500 / Manufacturer: Bruker / Model: AVANCE DMX500 / Field strength: 500 MHz

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Processing

NMR software
NameDeveloperClassification
DiscoverBIOSYMrefinement
DGIIstructure solution
Discoverstructure solution
RefinementMethod: DISTANCE GEOMETRY, SIMULATED ANNEALING / Software ordinal: 1
Details: DGII ALSO WAS USED. REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE.
NMR ensembleConformer selection criteria: TOTAL ENERGY/DISTANCE VIOLATIONS
Conformers calculated total number: 35 / Conformers submitted total number: 18

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