BMRB Entry 19192

Name: Solution Structure of a Beta-Hairpin Peptidomimetic antibiotic that target LptD in Pseudomonas sp.
Published: 2013-10-17

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PDB ID: 2m7j
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19192
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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

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

Deposition date:

2013-04-25

Original release date:

2013-10-17

Authors:

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

Citation:

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).
PubMed: 23932450

Assembly members:

Assembly members:
entity, polymer, 14 residues, 1830.313 Da.

Natural source:

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

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity: TWLKKRRWKKAKXP

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	28
1H chemical shifts	119

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	beta-Hairpin Peptidomimetic Antibiotics	1

Entities:

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

1

THR

TRP

LEU

LYS

ARG

TRP

LYS

2

ALA

LYS

DPR

PRO

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:

Name	Sample	Sample state	Sample conditions
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_2	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_2	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_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