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- PDB-2kjn: pH dependent structures of LAH4 in micellar environmnet:mode of acting -

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Basic information

Entry
Database: PDB / ID: 2kjn
TitlepH dependent structures of LAH4 in micellar environmnet:mode of acting
Componentslah4
KeywordsDE NOVO PROTEIN / amphipathic peptide
Biological speciesartificial gene (others)
MethodSOLUTION NMR / simulated annealing
AuthorsGeorgescu, J. / Bechinger, B.
CitationJournal: Biophys.J. / Year: 2010
Title: NMR structures of the histidine-rich peptide LAH4 in micellar environments: membrane insertion, pH-dependent mode of antimicrobial action, and DNA transfection.
Authors: Georgescu, J. / Munhoz, V.H. / Bechinger, B.
History
DepositionJun 4, 2009Deposition site: BMRB / Processing site: RCSB
Revision 1.0Jun 23, 2010Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2May 1, 2024Group: Data collection / Database references
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / 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: lah4


Theoretical massNumber of molelcules
Total (without water)2,7881
Polymers2,7881
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 / 20structures with the lowest energy
RepresentativeModel #1minimized average

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Components

#1: Protein/peptide lah4


Mass: 2787.523 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) artificial gene (others)

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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-1H NOESY
NMR detailsText: 2D ROESY

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Sample preparation

DetailsContents: 2 mM lah4-1, 90% H2O/10% D2O / Solvent system: 90% H2O/10% D2O
SampleConc.: 2 mM / Component: lah4-1
Sample conditionsIonic strength: 8 mM KH2PO4 / pH: 4.3 / Pressure: ambient / Temperature: 317 K

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NMR measurement

NMR spectrometerType: Bruker DRX / Manufacturer: Bruker / Model: DRX / Field strength: 500 MHz

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Processing

NMR software
NameDeveloperClassification
CCNMRCieslar C. et alchemical shift assignment
CCNMRRullmann, Doreleijers and Kapteinchemical shift assignment
CCNMRBrunger, Adams, Clore, Gros, Nilges and Readchemical shift assignment
CCNMRLaskowski and MacArthurchemical shift assignment
CCNMRBruker Biospinchemical shift assignment
CCNMRKoradi, Billeter and Wuthrichchemical shift assignment
CCNMRBrungerchemical shift assignment
RefinementMethod: simulated annealing / Software ordinal: 1
NMR representativeSelection criteria: minimized average
NMR ensembleConformer selection criteria: structures with the lowest energy
Conformers calculated total number: 20 / Conformers submitted total number: 20

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