BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 18184

Title: ShB peptide structure bound to negatively charged lipid-bilayer after Molecular Dynamics refinement   PubMed: 22828329

Authors: Weingarth, Markus

Citation: Weingarth, Markus; Ader, Christian; Melquiond, Adrien; Nand, Deepak; Pongs, Olaf; Becker, Stefan; Bonvin, Alexandre M J J; Baldus, Marc. "Supramolecular structure of membrane-associated polypeptides by combining solid-state NMR and molecular dynamics simulations."  Biophys. J. 103, 29-37 (2012).

Assembly members:
entity, polymer, 20 residues, 2233.591 Da.

Natural source:   Common Name: not available   Taxonomy ID: not available   Superkingdom: not available   Kingdom: not available   Genus/species: not available not available

Experimental source:   Production method: obtained from a collaborator   Host organism: Escherichia coli

Entity Sequences (FASTA):
entity: MAAVAGLYGLGEDRQHRKKQ

Data sets:
Data typeCount
13C chemical shifts43
15N chemical shifts11

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1ShB peptide1

Entities:

Entity 1, ShB peptide 20 residues - 2233.591 Da.

1   METALAALAVALALAGLYLEUTYRGLYLEU
2   GLYGLUASPARGGLNHISARGLYSLYSGLN

Samples:

sample_1: DOPC 7 mM; Cardiolipin 3 mM; H2O 100%; sodium citrate 100 mM; Calbiochem 4 mM; Entity 0.055 mg/uL

sample_conditions_1: ionic strength: 0.3 M; pH: 4.0; temperature: 280 K

Experiments:

NameSampleSample stateSample conditions
13C-13C PARISxysample_1solidsample_conditions_1
13c-13C PDSDsample_1solidsample_conditions_1
SPECIFIC-NCAsample_1solidsample_conditions_1
SPECIFIC-NCOsample_1solidsample_conditions_1
CHHCsample_1solidsample_conditions_1
NHHCsample_1solidsample_conditions_1
HHCsample_1solidsample_conditions_1

Software:

GROMOS v53a6, van Gunsteren and Berendsen - refinement

NMR spectrometers:

  • Bruker Avance 500 MHz
  • Bruker Avance 700 MHz

Related Database Links:

PDB
EMBL CAA29917 CAA30143 CAA30146
GB AAA28417 AAF48785 AAF48786 AAS65396 AGB95507
PRF 1402312A
REF NP_001259665 NP_001303569 NP_523393 NP_728123 NP_996497
SP P08510