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- PDB-1nh5: AUTOMATIC ASSIGNMENT OF NMR DATA AND DETERMINATION OF THE PROTEIN... -

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Basic information

Entry
Database: PDB / ID: 1nh5
TitleAUTOMATIC ASSIGNMENT OF NMR DATA AND DETERMINATION OF THE PROTEIN STRUCTURE OF A NEW WORLD SCORPION NEUROTOXIN USING NOAH/DIAMOD
ComponentsNeurotoxin 5
KeywordsTOXIN / SCORPION NEUROTOXIN / NEW WORLD TOXIN / NOAH / DIAMOD / FANTOM / Automated peak assignment
Function / homology
Function and homology information


sodium channel inhibitor activity / defense response / toxin activity / extracellular region
Similarity search - Function
Scorpion long chain toxin / LCN-type cysteine-stabilized alpha/beta (CS-alpha/beta) domain / 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 ...Scorpion long chain toxin / LCN-type cysteine-stabilized alpha/beta (CS-alpha/beta) domain / 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
Alpha-like toxin CsEv5
Similarity search - Component
Biological speciesCentruroides exilicauda (bark scorpion)
MethodSOLUTION NMR / SELF-CORRECTING DG, VTF
AuthorsXu, Y. / Jablonsky, M.J. / Jackson, P.L. / Krishna, N.R. / Braun, W.
CitationJournal: J.Magn.Reson. / Year: 2001
Title: Automatic assignment of NOESY Cross peaks and determination of the protein structure of a new world scorpion neurotoxin Using NOAH/DIAMOD
Authors: Xu, Y. / Jablonsky, M.J. / Jackson, P.L. / Braun, W. / Krishna, N.R.
History
DepositionDec 18, 2002Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 7, 2003Provider: repository / Type: Initial release
Revision 1.1Apr 29, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3May 1, 2013Group: Other
Revision 1.4Jan 24, 2018Group: Database references / Category: citation_author / Item: _citation_author.name

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Neurotoxin 5


Theoretical massNumber of molelcules
Total (without water)6,3701
Polymers6,3701
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 / 50VTF VALUES
Representative

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Components

#1: Protein Neurotoxin 5 / CsEv5 / CsE v5


Mass: 6370.235 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) Centruroides exilicauda (bark scorpion) / References: UniProt: P58779

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
111NOESY
121DQF-COSY
131TOCSY
NMR detailsText: HOMONUCLEAR 1H NMR SPECTROSCOPY

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Sample preparation

Sample conditionsIonic strength: 1 mM / pH: 4 / Temperature: 313.00 K
Crystal grow
*PLUS
Method: other / Details: NMR

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NMR measurement

RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthRelative weight: 1
NMR spectrometerType: Bruker AM600 / Manufacturer: Bruker / Model: AM600 / Field strength: 600 MHz

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Processing

NMR softwareName: NOAH/DIAMOD/FANTOM / Developer: W. BRAUN ETC. / Classification: refinement
RefinementMethod: SELF-CORRECTING DG, VTF / Software ordinal: 1
NMR ensembleConformer selection criteria: VTF VALUES / Conformers calculated total number: 50 / Conformers submitted total number: 20

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