BMRB Entry 36228
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36228
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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: 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:
Heparin cofactor 2, polymer, 28 residues, 3604.239 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
Heparin cofactor 2: KYEITTIHNLFRKLTHRLFR
RNFGYTLR
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 172 |
Additional metadata:
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 | 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