BMRB Entry 30813
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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/BMR30813
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Title: NMR Solution Structure of Acyclotide ribe 31 PubMed: 33570395
Deposition date: 2020-11-11 Original release date: 2021-02-20
Authors: Harvey, P.; Craik, D.; Dang, T.
Citation: Dang, Tien; Chan, Lai; Tombling, Benjamin; Harvey, Peta; Gilding, Edward; Craik, David. "In Planta Discovery and Chemical Synthesis of Bracelet Cystine Knot Peptides from Rinorea bengalensis" J. Nat. Prod. 84, 395-407 (2021).
Assembly members:
entity_1, polymer, 29 residues, 3139.802 Da.
Natural source: Common Name: Rinorea bengalensis Taxonomy ID: 85259 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Rinorea bengalensis
Experimental source: Production method: .
Entity Sequences (FASTA):
entity_1: AIPCGESCVYIPCISVVIGC
SCRNKVCYR
- assigned_chemical_shifts
Data type | Count |
13C chemical shifts | 69 |
15N chemical shifts | 25 |
1H chemical shifts | 189 |
Additional metadata:
Assembly:
Entity Assembly ID | Entity Name | Entity ID |
---|---|---|
1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 29 residues - 3139.802 Da.
1 | ALA | ILE | PRO | CYS | GLY | GLU | SER | CYS | VAL | TYR | ||||
2 | ILE | PRO | CYS | ILE | SER | VAL | VAL | ILE | GLY | CYS | ||||
3 | SER | CYS | ARG | ASN | LYS | VAL | CYS | TYR | ARG |
Samples:
sample_1: ribe 31 1.0 mM
sample_conditions_1: pH: 4; pressure: 1 atm; temperature: 298 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-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
2D 1H-13C HSQC aliphatic | sample_1 | isotropic | sample_conditions_1 |
Software:
TopSpin, Bruker Biospin - processing
CcpNmr Analysis, CCPN - chemical shift assignment
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
NMR spectrometers:
- Bruker AVANCE III HD 600 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts