BMRB Entry 30267
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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/BMR30267
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Title: De Novo Design of Novel Covalent Constrained Meso-size Peptide Scaffolds with Unique Tertiary Structures PubMed: 28973862
Deposition date: 2017-03-03 Original release date: 2017-09-25
Authors: Dang, B.; Wu, H.; Mulligan, V.; Mravic, M.; Wu, Y.; Lemmin, T.; Ford, A.; Silva, D.; Baker, D.; DeGrado, W.
Citation: Dang, Bobo; Wu, Haifan; Mulligan, Vikram Khipple; Mravic, Marco; Wu, Yibing; Lemmin, Thomas; Ford, Alexander; Silva, Daniel-Adriano; Baker, David; DeGrado, William. "De novo design of covalently constrained mesosize protein scaffolds with unique tertiary structures" Proc. Natl. Acad. Sci. U.S.A. 114, 10852-10857 (2017).
Assembly members:
20-mer Peptide, polymer, 20 residues, 2267.514 Da.
1,3,5-tris(bromomethyl)benzene, non-polymer, 356.880 Da.
Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
20-mer Peptide: KNPEAEEITRCKKLLDDSSS
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 174 |
| 1H chemical shifts | 329 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
| 2 | entity_1 | 1 |
| 3 | entity_1 | 1 |
| 4 | entity_2 | 2 |
Entities:
Entity 1, entity_1 20 residues - 2267.514 Da.
| 1 | LYS | ASN | PRO | GLU | ALA | GLU | GLU | ILE | THR | ARG | |
| 2 | CYS | LYS | LYS | LEU | LEU | ASP | ASP | SER | SER | SER |
Entity 2, entity_2 - C9 H9 Br3 - 356.880 Da.
| 1 | ZBR |
Samples:
sample_1: 1 0.7 ± 0.05 mM
sample_conditions_1: ionic strength: 50 mM; pH: 4.0; pressure: 1 atm; temperature: 285 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| natural 13C -HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
Software:
CARA, Keller and Wuthrich - chemical shift assignment
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
TALOS, Cornilescu, Delaglio and Bax - data analysis
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement
NMR spectrometers:
- Bruker advance II 900 MHz