BMRB Entry 30470
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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/BMR30470
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Title: NMR Solution structure of Rivi3
Deposition date: 2018-05-21 Original release date: 2019-04-09
Authors: Harvey, P.; Craik, D.
Citation: Niyomploy, P.; Chan, L.; Harvey, P.; Poth, A.; Colgrave, M.; Craik, D.. "Discovery, structure and biological activities of novel cyclotides from Rinorea virgata and Rinorea bengalensis" . ., .-..
Assembly members:
entity_1, polymer, 29 residues, 3139.782 Da.
Natural source: Common Name: Rinorea virgata Taxonomy ID: 1343662 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Rinorea virgata
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: GLPICGETCLLGKCYTPGCS
CRRPVCYKN
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 69 |
| 15N chemical shifts | 23 |
| 1H chemical shifts | 197 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 29 residues - 3139.782 Da.
| 1 | GLY | LEU | PRO | ILE | CYS | GLY | GLU | THR | CYS | LEU | ||||
| 2 | LEU | GLY | LYS | CYS | TYR | THR | PRO | GLY | CYS | SER | ||||
| 3 | CYS | ARG | ARG | PRO | VAL | CYS | TYR | LYS | ASN |
Samples:
sample_1: peptide 2.0 mg/mL
sample_conditions_1: pH: 4.1; 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 v3.5, Bruker Biospin - collection
CcpNMR, CCPN - chemical shift assignment
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
NMR spectrometers:
- Bruker Avance 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts