BMRB Entry 30360
Click here to enlarge.
PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30360
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
NMR-STAR v2.1 text file (deprecated)
XML gzip file.
RDF gzip file.
All files associated with the entry
Title: Solution structure of de novo macrocycle design10.2 PubMed: 29242347
Deposition date: 2017-10-25 Original release date: 2017-12-26
Authors: Shortridge, M.; Hosseinzadeh, P.; Pardo-Avila, F.; Varani, G.; Baker, D.
Citation: Hosseinzadeh, P.; Bhardwaj, G.; Mulligan, V.; Shortridge, M.; Craven, T.; Pardo-Avila, F.; Rettie, S.; Kim, D.; Silva, D.; Ibrahim, Y.; Webb, I.; Cort, J.; Adkins, J.; Varani, G.; Baker, D.. "Comprehensive computational design of ordered peptide macrocycles." Science 358, 1461-1466 (2017).
Assembly members:
entity_1, polymer, 10 residues, 1105.133 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: EXDPXXXNXX
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 53 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 10 residues - 1105.133 Da.
| 1 | GLU | DVA | ASP | PRO | DGL | DHI | DPR | ASN | DAL | DPR |
Samples:
sample_1: Design 10.2 5 mg/mL; glycerol, [U-2H], 5 % v/v
sample_conditions_1: ionic strength: 0 Not defined; pH: 5.5; pressure: 1 atm; temperature: 278 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 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
gromacs v2016.1, Abraham - refinement
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - structure calculation
SPARKY, Goddard - chemical shift assignment, peak picking
NMR spectrometers:
- Bruker DRX 500 MHz
- Bruker AvanceIII 800 MHz