BMRB Entry 30324
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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/BMR30324
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Title: Solution NMR structure of cyclotide MCoTI-I
Deposition date: 2017-08-03 Original release date: 2018-07-30
Authors: Schroeder, C.; Kwon, S.
Citation: Kwon, S.; Duarte, J.; Li, Z.; Cheneval, O.; Durek, T.; Schroeder, C.; Craik, D.; Ploegh, H.. "Targeted delivery of cyclotides via conjugation to a nanobody" ACS Chemical Biology ., .-..
Assembly members:
Two inhibitor peptide topologies 2, polymer, 39 residues, 4247.842 Da.
Natural source: Common Name: Spiny bitter cucumber Taxonomy ID: 3674 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Momordica cochinchinensis
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
Two inhibitor peptide topologies 2: GGVCPKILQRCRRDSDCPGA
CICRGNGYCGYPYDVPDYA
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 105 |
| 15N chemical shifts | 40 |
| 1H chemical shifts | 236 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 39 residues - 4247.842 Da.
| 1 | GLY | GLY | VAL | CYS | PRO | LYS | ILE | LEU | GLN | ARG | ||||
| 2 | CYS | ARG | ARG | ASP | SER | ASP | CYS | PRO | GLY | ALA | ||||
| 3 | CYS | ILE | CYS | ARG | GLY | ASN | GLY | TYR | CYS | GLY | ||||
| 4 | TYR | PRO | TYR | ASP | VAL | PRO | ASP | TYR | ALA |
Samples:
sample_1: MCoTI-HA 0.5 mM
sample_2: MCoTI-HA 0.5 mM
sample_conditions_1: pH: 3.0; pressure: 1 atm; temperature: 298 K
sample_conditions_2: pH: 3.0; 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 DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H E COSY | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_2 |
Software:
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
CcpNMR, CCPN - chemical shift assignment, peak picking
TOPSPIN, Bruker Biospin - collection, processing
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