BMRB Entry 19883

Name: peptoid analogue of maculatin G15 - peptoid trans-Nleu at position 13
Published: 2014-07-16

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PDB ID: 2mn9
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19883
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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:

peptoid analogue of maculatin G15 - peptoid trans-Nleu at position 13

Deposition date:

2014-03-29

Original release date:

2014-07-16

Authors:

Uggerhoej, Lars; Guentert, Peter; Wimmer, Reinhard

Citation:

Citation: Uggerhoej, Lars; Munk, Jens; Hansen, Paul; Guentert, Peter; Wimmer, Reinhard. "Structural features of peptoid-peptide hybrids in lipid-water interfaces" .

Assembly members:

Assembly members:
entity, polymer, 22 residues, 1989.375 Da.

Natural source:

Natural source: Common Name: brown-spotted treefrog Taxonomy ID: 95132 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Litoria genimacula

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity: GLFGVLAKVAAHXVGAIAEH FX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	60
1H chemical shifts	141

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity	1

Entities:

Entity 1, entity 22 residues - 1989.375 Da.

1

GLY

LEU

PHE

GLY

VAL

LEU

ALA

LYS

VAL

ALA

2

ALA

HIS

I4G

VAL

GLY

ALA

ILE

ALA

GLU

HIS

3

PHE

NH2

Samples:

sample_1: entity_1 3 mM; sodium azide 2 mM; SDS, [U-2H], 150 mM; potassium phosphate 10 mM; H2O 95%; D2O 5%

sample_conditions_1: pH: 6.5; pressure: 1 atm; temperature: 310.1 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H 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 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN v1.3, Bruker Biospin - collection, processing

CARA v1.8.4, Keller and Wuthrich - chemical shift assignment, data analysis

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - geometry optimization, structure solution

TALOS+, Shen, Cornilescu, Delaglio and Bax - torsion angle constraints from chemical shifts

NMR spectrometers:

Bruker Avance 900 MHz
Bruker DRX 600 MHz