BMRB Entry 25366

Name: 1H and 13C chemical shift assignments for Crotalicidin-Nt in DPC micelles
Published: 2016-06-30

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR25366

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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:

1H and 13C chemical shift assignments for Crotalicidin-Nt in DPC micelles

Deposition date:

2014-11-25

Original release date:

2016-06-30

Authors:

Jimenez, M. Angeles; Zamora-Carreras, Hector

Citation:

Citation: Borges-Falcao, Claudio; Perez-Peinado, Clara; de la Torre, Beatriz; Mayol, Xavier; Zamora-Carreras, Hector; Jimenez, M. Angeles; Radis-Baptista, Gandhi; Andreu, David. "Structural Dissection of Crotalicidin, a Rattlesnake Venom Cathelicidin, Retrieves a Fragment with Antimicrobial and Antitumor Activity" J. Med. Chem. 58, 8553-8563 (2015).
PubMed: 26465972

Assembly members:

Assembly members:
crotalicidin-Nt, polymer, 14 residues, Formula weight is not available

Natural source:

Natural source: Common Name: tropical rattlesnake Taxonomy ID: 8731 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Crotalus durissus

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
crotalicidin-Nt: KRFKKFFKKVKKSV

Data sets:

assigned_chemical_shifts

Data type	Count
13C chemical shifts	130
1H chemical shifts	418

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Crotalicidin-Nt	1

Entities:

Entity 1, Crotalicidin-Nt 14 residues - Formula weight is not available

1

LYS

ARG

PHE

LYS

PHE

LYS

VAL

2

LYS

SER

VAL

Samples:

sample_1: crotalicidin-Nt 1 mM; DPC, [U-98% 2H], 30 mM; DSS 0.1 mM; H2O 90%; D2O, [U-2H], 10%

sample_2: crotalicidin-Nt 1 mM; DPC, [U-98% 2H], 30 mM; DSS 0.1 mM; D2O, [U-2H], 100%

sample_conditions_1: ionic strength: 0 M; pH: 3.0; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 0 M; pH: 3.0; pressure: 1 atm; temperature: 308 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-1H COSY	sample_1	isotropic	sample_conditions_2
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_2
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_2
2D 1H-1H 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 aliphatic	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_2	isotropic	sample_conditions_1
2D 1H-1H COSY	sample_2	isotropic	sample_conditions_2
2D 1H-1H TOCSY	sample_2	isotropic	sample_conditions_2
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_2
2D 1H-13C HSQC aliphatic	sample_2	isotropic	sample_conditions_2
2D 1H-13C HSQC aromatic	sample_2	isotropic	sample_conditions_2

Software:

SPARKY, Goddard - chemical shift assignment, data analysis

TOPSPIN, Bruker Biospin - collection, processing

NMR spectrometers:

Bruker Avance 600 MHz