BMRB Entry 26050

Name: STRUCTURE OF DK17 IN POPC:POPG:CHOLESTEROL:GM1 LUVS
Published: 2017-03-16

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PDB ID: 2nd7
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR26050
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: STRUCTURE OF DK17 IN POPC:POPG:CHOLESTEROL:GM1 LUVS PubMed: 27532224

Deposition date: 2016-05-11 Original release date: 2017-03-16

Authors: Bera, Swapna; Bhunia, Anirban

Citation: Bera, Swapna; Kar, Rajiv; Mondal, Susanta; Pahan, Kalipada; Bhunia, Anirban. "Structural Elucidation of the Cell-Penetrating Penetratin Peptide in Model Membranes at the Atomic Level: Probing Hydrophobic Interactions in the Blood-Brain Barrier" Biochemistry 55, 4982-4996 (2016).

Assembly members:
CELL_PENETRATING_PEPTIDES, polymer, 17 residues, 2368.891 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):
CELL_PENETRATING_PEPTIDES: DRQIKIWFQNRRMKWKK

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	116

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	DK17 IN POPC:POPG:CHOLESTEROL:GM1 LUVS	1

Entities:

Entity 1, DK17 IN POPC:POPG:CHOLESTEROL:GM1 LUVS 17 residues - 2368.891 Da.

1

ASP

ARG

GLN

ILE

LYS

ILE

TRP

PHE

GLN

ASN

2

ARG

MET

LYS

TRP

LYS

Samples:

DK17_MIXEDLIPIDS: CELL PENETRATING PEPTIDES 0.5 mM; H2O 90%; D2O 10%; DSS 0.5 mM

sample_conditions_1: ionic strength: 10 mM; pH: 4.5; pressure: 1 atm; temperature: 288 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	DK17_MIXEDLIPIDS	isotropic	sample_conditions_1
2D 1H-1H NOESY	DK17_MIXEDLIPIDS	isotropic	sample_conditions_1

Software:

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution

NMR spectrometers:

Bruker Avance 500 MHz