BMRB Entry 52314
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR52314
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Citation: Jiang, Zhihao; Huang, Yen-Hua; Kaas, Quentin; Craik, David; Wang, Conan. "Structure and Activity of Reconstructed Pseudo-Ancestral Cyclotides" ChemMedChem 19, e202400124-e202400124 (2024).
PubMed: 38632079
Assembly members:
entity_1, polymer, 29 residues, Formula weight is not available
Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: GLPICGETCTLGTCNTPGCT
CSWPVCTRN
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 67 |
| 1H chemical shifts | 152 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Ancy-m monomer | 1 |
Entities:
Entity 1, Ancy-m monomer 29 residues - Formula weight is not available
| 1 | GLY | LEU | PRO | ILE | CYS | GLY | GLU | THR | CYS | THR | ||||
| 2 | LEU | GLY | THR | CYS | ASN | THR | PRO | GLY | CYS | THR | ||||
| 3 | CYS | SER | TRP | PRO | VAL | CYS | THR | ARG | ASN |
Samples:
sample_1: Ancy-m 1.64 mg; D2O 10%; DSS 0.2%
sample_conditions_1: pH: 3.22; pressure: 1 atm; temperature: 331.5 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 1D 1H | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 1D 1H | sample_1 | isotropic | sample_conditions_1 |
Software:
CcpNMR - chemical shift assignment
NMR spectrometers:
- Bruker AVANCE III 600 MHz
- Bruker Avance 500 MHz