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- PDB-2ljm: Solution Structure of CssII -

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Basic information

Entry
Database: PDB / ID: 2ljm
TitleSolution Structure of CssII
ComponentsBeta-mammal toxin Css2
KeywordsTOXIN / CS alfa beta
Function / homology
Function and homology information


sodium channel inhibitor activity / defense response / toxin activity / extracellular space
Similarity search - Function
LCN-type cysteine-stabilized alpha/beta (CS-alpha/beta) domain / Scorpion long chain toxin / LCN-type cysteine-stabilized alpha/beta (CS-alpha/beta) domain profile. / Scorpion long chain toxin/defensin / Scorpion toxin-like domain / Knottins / Knottin, scorpion toxin-like / Knottin, scorpion toxin-like / Knottin, scorpion toxin-like superfamily / Defensin A-like ...LCN-type cysteine-stabilized alpha/beta (CS-alpha/beta) domain / Scorpion long chain toxin / LCN-type cysteine-stabilized alpha/beta (CS-alpha/beta) domain profile. / Scorpion long chain toxin/defensin / Scorpion toxin-like domain / Knottins / Knottin, scorpion toxin-like / Knottin, scorpion toxin-like / Knottin, scorpion toxin-like superfamily / Defensin A-like / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
Beta-mammal toxin Css2
Similarity search - Component
Biological speciesCentruroides suffusus suffusus (Mexican scorpion)
MethodSOLUTION NMR / simulated annealing
Model detailsno violations, model 1
Authorsdel Rio-Portilla, F. / Saucedo, A.L. / Corzo, G. / Delepierre, M. / Possani, L.D.
CitationJournal: Biochim.Biophys.Acta / Year: 2012
Title: Solution structure of native and recombinant expressed toxin CssII from the venom of the scorpion Centruroides suffusus suffusus, and their effects on Nav1.5 Sodium channels.
Authors: Saucedo, A.L. / Del Rio-Portilla, F. / Picco, C. / Estrada, G. / Prestipino, G. / Possani, L.D. / Delepierre, M. / Corzo, G.
History
DepositionSep 20, 2011Deposition site: BMRB / Processing site: RCSB
Revision 1.0Feb 15, 2012Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Beta-mammal toxin Css2


Theoretical massNumber of molelcules
Total (without water)9,4181
Polymers9,4181
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)20 / 20020 structures for lowest energy and no violations
RepresentativeModel #1no violations

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Components

#1: Protein Beta-mammal toxin Css2 / Css II / CssII


Mass: 9417.674 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Source: (natural) Centruroides suffusus suffusus (Mexican scorpion)
Secretion: venom / References: UniProt: P08900

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111DQFCOSY
121TOCSY
131NOESY

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Sample preparation

DetailsContents: 1.3 mM CssII rec, 90% H2O, 10% D2O / Solvent system: 90% H2O/10% D2O
SampleConc.: 1.3 mM / Component: CssII rec-1
Sample conditionspH: 3.5 / Pressure: ambient / Temperature: 308 K

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NMR measurement

NMR spectrometerType: Varian Inova / Manufacturer: Varian / Model: INOVA / Field strength: 600 MHz

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Processing

NMR softwareName: CYANA / Developer: Guntert P. / Classification: refinement
RefinementMethod: simulated annealing / Software ordinal: 1
NMR representativeSelection criteria: no violations
NMR ensembleConformer selection criteria: 20 structures for lowest energy and no violations
Conformers calculated total number: 200 / Conformers submitted total number: 20

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