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 19192

Title: Solution Structure of a Beta-Hairpin Peptidomimetic antibiotic that target LptD in Pseudomonas sp.   PubMed: 23932450

Deposition date: 2013-04-25 Original release date: 2013-10-17

Authors: Moehle, Kerstin; Schmidt, Jasmin; Robinson, John A.

Citation: Schmidt, Jasmin; Patora-Komisarska, Krystyna; Moehle, Kerstin; Obrecht, Daniel; Robinson, John. "Structural studies of -hairpin peptidomimetic antibiotics that target LptD in Pseudomonas sp."  Bioorg. Med. Chem. ., .-. (2013).

Assembly members:
entity, polymer, 14 residues, 1830.313 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: chemical synthesis

Entity Sequences (FASTA):
entity: TWLKKRRWKKAKXP

Data sets:
Data typeCount
13C chemical shifts28
1H chemical shifts119

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1beta-Hairpin Peptidomimetic Antibiotics1

Entities:

Entity 1, beta-Hairpin Peptidomimetic Antibiotics 14 residues - 1830.313 Da.

1   THRTRPLEULYSLYSARGARGTRPLYSLYS
2   ALALYSDPRPRO

Samples:

sample_1: entity 5 mM; H2O 90%; D2O 10%

sample_2: entity 5 mM; D2O 100%

sample_conditions_1: ionic strength: 0 M; pH: 5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D DQF-COSYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D DQF-COSYsample_2isotropicsample_conditions_1
2D 1H-1H TOCSYsample_2isotropicsample_conditions_1
2D 1H-1H NOESYsample_2isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1

Software:

TOPSPIN v2.0, Bruker Biospin - processing

XEASY v1.53, Bartels et al. - chemical shift assignment, peak picking

DYANA v1.5, Guntert, Braun and Wuthrich - structure solution

NMR spectrometers:

  • Bruker Avance 600 MHz