BMRB Entry 30891

Name: NMR Structure of Schistocin-1 antimicrobial peptide in presence of DPC-d38 micelles
Published: 2021-09-07

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PDB ID: 7m67
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30891
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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 Schistocin-1 antimicrobial peptide in presence of DPC-d38 micelles

Deposition date:

2021-03-25

Original release date:

2021-09-07

Authors:

Santos, B.; De Magalhaes, M.

Citation:

Citation: Santos, B.; Alves, E.; Ferreira, C.; Ferreira-Silva, A.; Goes-Neto, A.; Verly, R.; Liao, L.; Oliveira, S.; de Magalhaes, M.. "Schistocins: Novel antimicrobial peptides encrypted in the Schistosoma mansoni Kunitz Inhibitor SmKI-1" Biochim. Biophys. Acta Gen. Subj. 1865, 129989-129989 (2021).
PubMed: 34389467

Assembly members:

Assembly members:
entity_1, polymer, 21 residues, 2276.784 Da.

Natural source:

Natural source: Common Name: Blood fluke Taxonomy ID: 6183 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Schistosoma mansoni

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GILDIKNKVSNLFKKIKGEK X

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	67
1H chemical shifts	162

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 21 residues - 2276.784 Da.

1

GLY

ILE

LEU

ASP

ILE

LYS

ASN

LYS

VAL

SER

2

ASN

LEU

PHE

LYS

ILE

LYS

GLY

GLU

LYS

3

NH2

Samples:

sample_1: DPC 200 mM; peptide 2 mM; buffer 90%; DSS, [U-98% 2H], 0.5%

sample_conditions_1: ionic strength: 50 mM; pH: 6.2; pressure: 1 atm; temperature: 300 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:

TopSpin v4.0.7, Bruker Biospin - processing

CcpNmr Analysis v2.4.2, CCPN - data analysis

ARIA v2.3, Linge, O'Donoghue and Nilges - structure calculation

CNS v1.21, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

NMR spectrometers:

Bruker AVANCE III 500 MHz