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- PDB-2l36: Solution structure of MSI-594 derived mutant peptide MSI594F5A in... -

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Basic information

Entry
Database: PDB / ID: 2l36
TitleSolution structure of MSI-594 derived mutant peptide MSI594F5A in Lipopolysaccharide Micelles
ComponentsMSI594
KeywordsANTIMICROBIAL PROTEIN / Antimicrobial peptides / LPS / AMP / tr-NOE
MethodSOLUTION NMR / distance geometry
Model detailslowest energy, model 1
AuthorsBhunia, A. / Bhattacharjya, S.
CitationJournal: J.Am.Chem.Soc. / Year: 2010
Title: Structure, interactions, and antibacterial activities of MSI-594 derived mutant peptide MSI-594F5A in lipopolysaccharide micelles: role of the helical hairpin conformation in outer-membrane permeabilization
Authors: Domadia, P.N. / Bhunia, A. / Ramamoorthy, A. / Bhattacharjya, S.
History
DepositionSep 7, 2010Deposition site: BMRB / Processing site: PDBJ
Revision 1.0Jul 20, 2011Provider: repository / Type: Initial release
Revision 1.1May 1, 2024Group: Data collection / Database references / Category: chem_comp_atom / chem_comp_bond / database_2
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: MSI594


Theoretical massNumber of molelcules
Total (without water)2,3711
Polymers2,3711
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 / 100target function
RepresentativeModel #1lowest energy

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Components

#1: Protein/peptide MSI594


Mass: 2371.002 Da / Num. of mol.: 1 / Mutation: F5A / Source method: obtained synthetically / Details: solid phase peptide synthesis
Sequence detailsTHERE IS MUTATION AT RESIDUE 5 (F5A) IN THE SEQUENCE.

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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 tr-NOESY

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Sample preparation

DetailsContents: 0.5 mM MSI594F5A-1, 25 uM Lipopolysaccharide micelles-2, 90% H2O/10% D2O
Solvent system: 90% H2O/10% D2O
Sample
Conc. (mg/ml)ComponentSolution-ID
0.5 mMMSI594F5A-11
25 uMLipopolysaccharide micelles-21
Sample conditionspH: 4.5 / Temperature: 298 K

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NMR measurement

NMR spectrometerType: Bruker DRX / Manufacturer: Bruker / Model: DRX / Field strength: 600 MHz

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Processing

NMR softwareName: DYANA / Version: 1.5 / Developer: Guntert, Braun and Wuthrich / Classification: refinement
RefinementMethod: distance geometry / Software ordinal: 1
NMR representativeSelection criteria: lowest energy
NMR ensembleConformer selection criteria: target function / Conformers calculated total number: 100 / Conformers submitted total number: 20 / Representative conformer: 1

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