BMRB Entry 36228

Name: Three-dimensional Solution NMR Structure of KYE28-PEG48 in Microgel
Published: 2019-01-14

Click here to enlarge.

PDB ID: 6j12
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36228
MolProbity Validation Chart

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

Select model:

I am color blind

Download raw data. Direct link to this display. Help

Title:

Three-dimensional Solution NMR Structure of KYE28-PEG48 in Microgel

Deposition date:

2018-12-27

Original release date:

2019-01-14

Authors:

Ilyas, H.; Bhunia, A.

Citation:

Citation: Nordstrom, Randi; Nystrom, Lina; Ilyas, Humaira; Atreya, Hanudatta S.; Borro, Bruno C.; Bhunia, Anirban; Malmsten, Martin. "Microgels as carriers of antimicrobial peptides - Effects of peptide PEGylation." Colloids Surf. A Physicochem. Eng. Asp. 565, 8-15 (2019).

Assembly members:

Assembly members:
Heparin cofactor 2, polymer, 28 residues, 3604.239 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Heparin cofactor 2: KYEITTIHNLFRKLTHRLFR RNFGYTLR

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	172

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 28 residues - 3604.239 Da.

1

LYS

TYR

GLU

ILE

THR

ILE

HIS

ASN

LEU

2

PHE

ARG

LYS

LEU

THR

HIS

ARG

LEU

PHE

ARG

3

ARG

ASN

PHE

GLY

TYR

THR

LEU

ARG

Samples:

sample_1: KYE28-PEG48 1 mM; H2O 90%; D2O, [U-2H], 10%

sample_conditions_1: ionic strength: 1 mM; pH: 4.52; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1

Software:

CYANA vv2.1, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation

SPARKY, Goddard - chemical shift assignment

TOPSPIN v3.4, Bruker Biospin - processing

TOPSPIN v3.5, Bruker Biospin - data analysis

NMR spectrometers:

Bruker Bruker Avance III 700 MHz