BMRB Entry 31047

Name: NMR structure of the solution of a mastoparan-like peptide, computationally designed mastoparan-R4
Published: 2023-10-09

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PDB ID: 8eru
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31047
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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:

NMR structure of the solution of a mastoparan-like peptide, computationally designed mastoparan-R4

Deposition date:

2022-10-12

Original release date:

2023-10-09

Authors:

Freitas, C.; Oshiro, K.; Macedo, M.; Cardoso, M.; Franco, O.; Liao, L.

Citation:

Citation: Freitas, C.; Oshiro, K.; Macedo, M.; Cardoso, M.; Franco, O.; Liao, L.. "NMR structure of the solution of a mastoparan-like peptide, computationally designed mastoparan-R4" .

Assembly members:

Assembly members:
entity_1, polymer, 15 residues, 1641.163 Da.

Natural source:

Natural source: Common Name: Korean yellow-jacket wasp Taxonomy ID: 7452 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Vespula lewisii

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: INLKKLAARIKKKIX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	50
1H chemical shifts	118

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 15 residues - 1641.163 Da.

1

ILE

ASN

LEU

LYS

LEU

ALA

ARG

ILE

2

LYS

ILE

NH2

Samples:

sample_1: Mastoparan-R4 peptide 1.5 mM; SDS-d25, [U-98% 2H], 75 mg/L; DSS-d6, [U-98% 2H], 0.05%

sample_conditions_1: pH: 3.98; pressure: 1 atm; temperature: 298 K

Experiments:

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

Software:

CcpNmr Analysis v2.5.2, CCPN - chemical shift assignment

ARIA v2.3.2, Linge, O'Donoghue and Nilges - structure calculation

TopSpin, Bruker Biospin - processing

CcpNmr Analysis, CCPN - peak picking

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

NMR spectrometers:

Bruker AVANCE III 500 MHz