BMRB Entry 30232
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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/BMR30232
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Title: ovGRN12-35_3s PubMed: 28425707
Deposition date: 2017-01-17 Original release date: 2018-01-17
Authors: Bansal, P.; Smout, M.; Wilson, D.; Caceres, C.; Dastpeyman, M.; Sotillo, J.; Seifert, J.; Brindley, P.; Loukas, A.; Daly, N.
Citation: Bansal, P.; Smout, M.; Wilson, D.; Caceres, C.; Dastpeyman, M.; Sotillo, J.; Seifert, J.; Brindley, P.; Loukas, A.; Daly, N.. "Development of a Potent Wound Healing Agent Based on the Liver Fluke Granulin Structural Fold" J. Med. Chem. 60, 4258-4266 (2017).
Assembly members:
Granulin, polymer, 24 residues, 2593.018 Da.
Natural source: Common Name: flatworms Taxonomy ID: 6198 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Opisthorchis viverrini
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
Granulin: CPDPVYTCRPGQTCCRGLHG
YGCC
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 32 |
| 1H chemical shifts | 127 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 24 residues - 2593.018 Da.
| 1 | CYS | PRO | ASP | PRO | VAL | TYR | THR | CYS | ARG | PRO | ||||
| 2 | GLY | GLN | THR | CYS | CYS | ARG | GLY | LEU | HIS | GLY | ||||
| 3 | TYR | GLY | CYS | CYS |
Samples:
sample_1: D2O 10%; H2O 90%; ov-GRN12-35_3S peptide, NA, 0.5 mM
sample_conditions_1: pH: 5; pressure: 1 atm; temperature: 290 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-13C HSQC | sample_1 | anisotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | anisotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | anisotropic | sample_conditions_1 |
| 2D 1H-1H COSY | sample_1 | anisotropic | sample_conditions_1 |
Software:
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
CcpNMR, CCPN - chemical shift assignment, data analysis
TALOS, Cornilescu, Delaglio and Bax - data analysis
TOPSPIN v3.5PL6, Bruker Biospin - collection
NMR spectrometers:
- Bruker Avance 600 MHz