BMRB Entry 25474

Name: NMR structure of Protegrin-3 (PG3) in the presence of DPC micelles
Published: 2015-03-23

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PDB ID: 2mz6
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25474
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: NMR structure of Protegrin-3 (PG3) in the presence of DPC micelles PubMed: 25786621

Deposition date: 2015-02-06 Original release date: 2015-03-23

Authors: Usachev, K.; Efimov, S.; Kolosova, O.; Klochkova, E.; Aganov, A.; Klochkov, V.

Citation: Usachev, Konstantin; Efimov, Sergey; Kolosova, Olga; Klochkova, Evelina; Aganov, Albert; Klochkov, Vladimir. "Antimicrobial peptide protegrin-3 adopt an antiparallel dimer in the presence of DPC micelles: a high-resolution NMR study" J. Biomol. NMR 62, 71-79 (2015).

Assembly members:
PG3_monomer, polymer, 18 residues, 2066.527 Da.

Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
PG3_monomer: RGGGLCYCRRRFCVCVGR

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	56
15N chemical shifts	14
1H chemical shifts	122

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Protegrin-3 (PG3)	1

Entities:

Entity 1, Protegrin-3 (PG3) 18 residues - 2066.527 Da.

1

ARG

GLY

LEU

CYS

TYR

CYS

ARG

2

ARG

PHE

CYS

VAL

CYS

VAL

GLY

ARG

Samples:

sample_1: PG3_monomer 3 mg; TSP, [U-99% 2H], 0.01%; DPC, [U-99% 2H], 20 mg

sample_conditions_1: temperature: 293 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
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-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1

Software:

SPARKY, Goddard - chemical shift assignment, peak picking

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

X-PLOR_NIH, Schwieters, Kuszewski, Tjandra and Clore - structure solution

NMR spectrometers:

Bruker Avance 700 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts