BMRB Entry 34649

Name: SOLUTION NMR STRUCTURE OF PALUSTRIN-CA IN 50% TRIFLUOROETHANOL
Published: 2021-11-28

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PDB ID: 7p4x
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34649
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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:

SOLUTION NMR STRUCTURE OF PALUSTRIN-CA IN 50% TRIFLUOROETHANOL

Deposition date:

2021-07-13

Original release date:

2021-11-28

Authors:

Timmons, P.; Hewage, C.

Citation:

Citation: Timmons, P.; Hewage, C.. "Conformation and membrane interaction studies of the potent antimicrobial and anticancer peptide palustrin-Ca" Sci. Rep. 11, 22468-22468 (2021).
PubMed: 34789753

Assembly members:

Assembly members:
entity_1, polymer, 31 residues, 3308.974 Da.

Natural source:

Natural source: Common Name: American bullfrog, Rana catesbeiana Taxonomy ID: 8400 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Lithobates catesbeianus

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GFLDIIKDTGKEFAVKILNN LKCKLAGGCPP

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
1H chemical shifts	225

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 31 residues - 3308.974 Da.

1

GLY

PHE

LEU

ASP

ILE

LYS

ASP

THR

GLY

2

LYS

GLU

PHE

ALA

VAL

LYS

ILE

LEU

ASN

3

LEU

LYS

CYS

LYS

LEU

ALA

GLY

CYS

PRO

4

PRO

Samples:

sample_1: Palustrin-Ca 2.27 mM

sample_conditions_1: ionic strength: 0 mM; pH: 7.0; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	anisotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	anisotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	anisotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	anisotropic	sample_conditions_1

Software:

TopSpin, Bruker Biospin - processing

NMRFAM-SPARKY, National Magnetic Resonance Facility at Madison - peak picking

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

NAMD, NIH CENTER FOR MACROMOLECULAR MODELING & BIOINFORMATICS UNIVERSITY OF ILLINOIS AT URBANA-CHAMPAIGN - refinement

NMR spectrometers:

Bruker AVANCE 600 MHz