BMRB Entry 25152
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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/BMR25152
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Title: Solution structure MTAbl13, a grafted MCoTI-II PubMed: 26264857
Deposition date: 2014-08-15 Original release date: 2015-10-12
Authors: Huang, Yen-Hua; Wang, Conan; Craik, David
Citation: Huang, Yen-Hua; Henriques, Sonia; Wang, Conan; Thorstholm, Louise; Daly, Norelle; Kaas, Quentin; Craik, David. "Design of substrate-based BCR-ABL kinase inhibitors using the cyclotide scaffold" Sci. Rep. 5, 12974-12974 (2015).
Assembly members:
entity, polymer, 39 residues, 4148.762 Da.
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: CEAIYAAPKCRRDSDCPGAC
ICRGNGYCGEAIYAAPFAR
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 241 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity | 1 |
Entities:
Entity 1, entity 39 residues - 4148.762 Da.
| 1 | CYS | GLU | ALA | ILE | TYR | ALA | ALA | PRO | LYS | CYS | ||||
| 2 | ARG | ARG | ASP | SER | ASP | CYS | PRO | GLY | ALA | CYS | ||||
| 3 | ILE | CYS | ARG | GLY | ASN | GLY | TYR | CYS | GLY | GLU | ||||
| 4 | ALA | ILE | TYR | ALA | ALA | PRO | PHE | ALA | ARG |
Samples:
sample_1: entity 0.14 mM; D2O 10%; H2O 90%
sample_2: entity 0.14 mM; D2O 100%
sample_conditions_1: ionic strength: 0 M; pH: 3.6; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | 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 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
Software:
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure solution
NMR spectrometers:
- Bruker Avance 600 MHz