BMRB Entry 35045
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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/BMR35045
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
All files associated with the entry
Citation: Seifert, Daniel; Hayduk, Matthias; Herrmann, Torsten; Podlesainski, David; Rohde, Jill; Linders, Jurgen; Kaiser, Markus; Bayer, Peter; Voskuhl, Jens; Beuck, Christine. "Solution structure of a peptide-conjugated aggregation-induced-emission (AIE) fluorophore bound to a protein
" RSC Chem. Biol. ., .-. (2026).
PubMed: 42889470
Assembly members:
entity_1, polymer, 6 residues, 976.072 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):
entity_1: XAXPAX
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 1H chemical shifts | 52 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 6 residues - 976.072 Da.
| 1 | A1J2X | ALA | TPO | PRO | ALA | NH2 |
Samples:
sample_1: unit_1 1.0 mM; H2O 90%; D2O, [U-2H], 10%
sample_conditions_1: ionic strength: 0 mM; pH: 7.0; pressure: 1 bar; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D-NOESY | sample_1 | isotropic | sample_conditions_1 |
| 1D-1H Spectrum | sample_1 | isotropic | sample_conditions_1 |
| 2D-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D-TOCSY | sample_1 | isotropic | sample_conditions_1 |
Software:
Sparky, Goddard - chemical shift assignment, peak picking
CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation
XEASY, Bartels et al. - peak picking
TopSpin v3.5, Bruker Biospin - collection
NMR spectrometers:
- Bruker AVANCE II 700 MHz