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- PDB-2n6b: NMR structure of the de-novo toxin Hui1 -

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Basic information

Entry
Database: PDB / ID: 2n6b
TitleNMR structure of the de-novo toxin Hui1
ComponentsHui1
KeywordsTOXIN / ShK / potassium channel
Biological speciesSynthetic (others)
MethodSOLUTION NMR / simulated annealing
Model detailslowest energy, model1
AuthorsMendelman, N. / Zhao, R. / Goldstein, S.A.N. / Chill, J.H.
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2015
Title: Designer and natural peptide toxin blockers of the KcsA potassium channel identified by phage display.
Authors: Zhao, R. / Dai, H. / Mendelman, N. / Cuello, L.G. / Chill, J.H. / Goldstein, S.A.
History
DepositionAug 17, 2015Deposition site: BMRB / Processing site: RCSB
Revision 1.0Dec 16, 2015Provider: repository / Type: Initial release
Revision 1.1Dec 30, 2015Group: Database references
Revision 1.2Oct 16, 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: Hui1


Theoretical massNumber of molelcules
Total (without water)3,9891
Polymers3,9891
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 / 65025
RepresentativeModel #1lowest energy

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Components

#1: Protein/peptide Hui1


Mass: 3988.792 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Synthetic (others)
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: SOLUTION NMR
NMR experiment
Conditions-IDExperiment-IDSolution-IDType
1112D 1H-1H TOCSY
1212D 1H-NOESY
1312D 1H-15N HSQC
1412D 1H-13C-HMQC
1522D 1H-1H TOCSY
1622D 1H-NOESY
1722D 1H-15N HSQC
1822D 1H-13C-HMQC

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Sample preparation

Details
Solution-IDContentsSolvent system
120 mM sodium phosphate, 10 mM sodium chloride, 7 % D2O, 0.6 mM Hui1, 0.02 % sodium azide, 93% H2O, 7% D2O93% H2O/7% D2O
220 mM sodium phosphate, 10 mM sodium chloride, 0.02 % sodium azide, 99.9 % D2O, 0.6 mM Hui1-10, 99.9% D2O99.9% D2O
Sample
Conc. (mg/ml)ComponentSolution-ID
20 mMsodium phosphate-11
10 mMsodium chloride-21
7 %D2O-31
0.6 mMHui1-41
0.02 %sodium azide-51
20 mMsodium phosphate-62
10 mMsodium chloride-72
0.02 %sodium azide-82
99.9 %D2O-92
0.6 mMHui1-102
Sample conditionsIonic strength: 54 mM / pH: 6.6 / Pressure: 1 atm / Temperature: 298 K

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NMR measurement

NMR spectrometerType: Bruker DRX / Manufacturer: Bruker / Model: DRX / Field strength: 700 MHz

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Processing

NMR softwareName: CNS / Developer: Brunger A. T. et.al. / Classification: refinement
RefinementMethod: simulated annealing / Software ordinal: 1
NMR representativeSelection criteria: lowest energy
NMR ensembleConformer selection criteria: 25 / Conformers calculated total number: 650 / Conformers submitted total number: 20

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