BMRB Entry 25363

Name: 1H and 13C chemical shift assignments and structure calculation for crotalicidin in DPC micelles
Published: 2015-11-02

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PDB ID: 2mwt
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25363
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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 and structure calculation for crotalicidin in DPC micelles

Deposition date:

2014-11-24

Original release date:

2015-11-02

Authors:

Jimenez, M. Angeles; Zamora-Carreras, Hector

Citation:

Citation: Borges-Falcao, Claudio; de la Torre, Beatriz; Perez-Peinado, Clara; 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, polymer, 34 residues, 4167.471 Da.

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: KRFKKFFKKVKKSVKKRLKK IFKKPMVIGVTIPF

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
- assigned_chem_shift_list_2

Data type	Count
13C chemical shifts	196
1H chemical shifts	585

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	crotalicidin	1

Entities:

Entity 1, crotalicidin 34 residues - 4167.471 Da.

1

LYS

ARG

PHE

LYS

PHE

LYS

VAL

2

LYS

SER

VAL

LYS

ARG

LEU

LYS

3

ILE

PHE

LYS

PRO

MET

VAL

ILE

GLY

VAL

4

THR

ILE

PRO

PHE

Samples:

sample_1: crotalicidin 1 mM; DPC, [U-98% 2H], 30 mM; DSS 0.1 mM

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

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

TALOS, Cornilescu, Delaglio and Bax - data analysis

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

NMR spectrometers:

Bruker Avance 600 MHz