BMRB Entry 18965
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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/BMR18965
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Title: Solution Structure of Marine Sponge-Derived Asteropsin E Which is Highly Resistant to Gastrointestinal Proteases PubMed: 24499386
Deposition date: 2013-01-21 Original release date: 2014-03-10
Authors: Li, Huayue; Jung, Jee
Citation: Li, Huayue; Su, Mingzhi; Hamann, Mark; Bowling, John; Kim, Hyung Sik; Jung, Jee. "Solution structure of a sponge-derived cystine knot peptide and its notable stability." J. Nat. Prod. 77, 304-310 (2014).
Assembly members:
Asteropsin_E, polymer, 33 residues, 3547.069 Da.
Natural source: Common Name: Marine Sponge Taxonomy ID: 350938 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Asteropus not available
Experimental source: Production method: purified from the natural source Host organism: Asteropus sp.
Entity Sequences (FASTA):
Asteropsin_E: CPGEGEQCDVEFNPCCPPLT
CIPGDPYGICYII
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 109 |
| 1H chemical shifts | 212 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Marine Sponge-Derived Asteropsin E | 1 |
Entities:
Entity 1, Marine Sponge-Derived Asteropsin E 33 residues - 3547.069 Da.
| 1 | CYS | PRO | GLY | GLU | GLY | GLU | GLN | CYS | ASP | VAL | ||||
| 2 | GLU | PHE | ASN | PRO | CYS | CYS | PRO | PRO | LEU | THR | ||||
| 3 | CYS | ILE | PRO | GLY | ASP | PRO | TYR | GLY | ILE | CYS | ||||
| 4 | TYR | ILE | ILE |
Samples:
ABU10-6: Asteropsin E 10 mg/mL
sample_conditions_1: pH: 7.0; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | ABU10-6 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | ABU10-6 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | ABU10-6 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | ABU10-6 | isotropic | sample_conditions_1 |
Software:
CNS v1.3, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution
CYANA v2.0, Guntert, Mumenthaler and Wuthrich - refinement
SPARKY, Goddard - data analysis
NMR spectrometers:
- Bruker BioSpin GmbH 900 MHz