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- PDB-2pta: PANDINUS TOXIN K-A (PITX-KA) FROM PANDINUS IMPERATOR, NMR, 20 STR... -

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Basic information

Entry
Database: PDB / ID: 2pta
TitlePANDINUS TOXIN K-A (PITX-KA) FROM PANDINUS IMPERATOR, NMR, 20 STRUCTURES
ComponentsPANDINUS TOXIN K-ALPHA
KeywordsNEUROTOXIN / POTASSIUM CHANNEL BLOCKERS / NMR SOLUTION STRUCTURE / ALPHA-K TOXIN FAMILY / SCORPION TOXIN
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 7.1
Function and homology information
Biological speciesPandinus imperator (emperor scorpion)
MethodSOLUTION NMR / DISTANCE GEOMETRY SIMULATED ANNEALING
AuthorsTenenholz, T.C. / Rogowski, R.S. / Collins, J.H. / Blaustein, M.P. / Weber, D.J.
Citation
Journal: Biochemistry / Year: 1997
Title: Solution structure for Pandinus toxin K-alpha (PiTX-K alpha), a selective blocker of A-type potassium channels.
Authors: Tenenholz, T.C. / Rogowski, R.S. / Collins, J.H. / 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
DepositionNov 26, 1996Processing site: BNL
Revision 1.0Dec 10, 1997Provider: repository / Type: Initial release
Revision 1.1Mar 25, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Nov 29, 2017Group: Derived calculations / Other
Category: pdbx_database_status / pdbx_struct_assembly ...pdbx_database_status / pdbx_struct_assembly / pdbx_struct_oper_list / struct_conf / struct_conf_type
Item: _pdbx_database_status.process_site
Revision 1.4Oct 30, 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
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: PANDINUS TOXIN K-ALPHA


Theoretical massNumber of molelcules
Total (without water)4,0491
Polymers4,0491
Non-polymers00
Water00
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_5551
NMR ensembles
DataCriteria
Number of conformers (submitted / calculated)20 / 500NO DISTANCE VIOLATIONS GREATER THAN 0.30 ANGSTROMS, NO ANGULAR VIOLATIONS > 5 DEG, TOTAL ENERGY < 120 KCAL/MOL
Representative

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Components

#1: Protein/peptide PANDINUS TOXIN K-ALPHA / PITX-KA / A-KTX5.1


Mass: 4048.825 Da / Num. of mol.: 1 / Fragment: COMPLETE PEPTIDE
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pandinus imperator (emperor scorpion) / Cell line: BL21 / Plasmid: PSR9 / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21 (DE3) / References: UniProt: P55927
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111NOESY
121ROESY
131TOCSY
141DQF-COSY
151AND P.E.COSY
161Y
171TOCSY

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Sample preparation

Sample conditionspH: 3.45 / Temperature: 310 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

NMR spectrometerType: Bruker DMX 600 / Manufacturer: Bruker / Model: DMX 600 / Field strength: 600.13 MHz

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Processing

Software
NameVersionClassification
X-PLOR3.1model building
X-PLOR3.1refinement
X-PLOR3.1phasing
NMR software
NameVersionDeveloperClassification
X-PLOR3.1BRUNGERrefinement
X-PLORstructure solution
RefinementMethod: DISTANCE GEOMETRY SIMULATED ANNEALING / Software ordinal: 1
Details: 295 NOE DISTANCE CONSTRAINTS, 9 H-BONDS, 9 CHI ANGLE CONSTRAINTS.
NMR ensembleConformer selection criteria: NO DISTANCE VIOLATIONS GREATER THAN 0.30 ANGSTROMS, NO ANGULAR VIOLATIONS > 5 DEG, TOTAL ENERGY < 120 KCAL/MOL
Conformers calculated total number: 500 / Conformers submitted total number: 20

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