BMRB Entry 18783
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18783
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Title: SOLUTION NMR STRUCTURE OF ASTEROPSIN B FROM A MARINE SPONGE ASTEROPUS SP. PubMed: 24225326
Deposition date: 2012-10-11 Original release date: 2013-10-21
Authors: Li, Huayue; Bowling, John; Hamann, Mark; Jung, Jee
Citation: Li, Huayue; Bowling, John; Su, Mingzhi; Hong, Jongki; Lee, Bong-Jin; Hamann, Mark; Jung, Jee. "Asteropsins B-D, sponge-derived knottins with potential utility as a novel scaffold for oral peptide drugs." Biochim. Biophys. Acta 1840, 977-984 (2014).
Assembly members:
ABU8-2, polymer, 37 residues, 3905.378 Da.
Natural source: Common Name: sponges Taxonomy ID: 350938 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Asteropus sp.
Experimental source: Production method: purified from the natural source Host organism: Asteropus sp.
Entity Sequences (FASTA):
ABU8-2: XGCAFEGESCNVEFYPCCPG
LGLTCIPGNPDGTCYYL
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 118 |
| 1H chemical shifts | 339 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | ASTEROPSIN B FROM MARINE SPONGE ASTEROPUS | 1 |
Entities:
Entity 1, ASTEROPSIN B FROM MARINE SPONGE ASTEROPUS 37 residues - 3905.378 Da.
| 1 | PCA | GLY | CYS | ALA | PHE | GLU | GLY | GLU | SER | CYS | ||||
| 2 | ASN | VAL | GLU | PHE | TYR | PRO | CYS | CYS | PRO | GLY | ||||
| 3 | LEU | GLY | LEU | THR | CYS | ILE | PRO | GLY | ASN | PRO | ||||
| 4 | ASP | GLY | THR | CYS | TYR | TYR | LEU |
Samples:
sample_ABU8-2: ABU8-2 10 mM; DMSO-d6 100%
ABU8-2_conditions_1: pH: 7.0; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D DQF-COSY | sample_ABU8-2 | isotropic | ABU8-2_conditions_1 |
| 2D 1H-1H TOCSY | sample_ABU8-2 | isotropic | ABU8-2_conditions_1 |
| 2D 1H-1H NOESY | sample_ABU8-2 | isotropic | ABU8-2_conditions_1 |
| 2D 1H-13C HSQC | sample_ABU8-2 | isotropic | ABU8-2_conditions_1 |
Software:
CNS v1.3, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution
NMR spectrometers:
- Varian INOVA 600 MHz
- Varian INOVA 500 MHz