BMRB Entry 34491
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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/BMR34491
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Title: Cortistatin analog with improved immunoregulatory activity PubMed: 33767180
Deposition date: 2020-02-13 Original release date: 2021-01-26
Authors: Rol, A.
Citation: Rol, A.; Todorovski, T.; Martin-Malpartida, P.; Escola, A.; Gonzalez-Rey, E.; Aragon, E.; Verdaguer, X.; Valles-Miret, M.; Farrera-Sinfreu, J.; Puig, E.; Fernandez-Carneado, J.; Ponsati, B.; Delgado, M.; Riera, A.; Macias, M.. "Structure-based design of a Cortistatin analogue with immunomodulatory activity in models of inflammatory bowel disease" Nat. Commun. 12, 1869-1869 (2021).
Assembly members:
entity_1, polymer, 14 residues, 1766.154 Da.
entity_OCA, non-polymer, 144.211 Da.
Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: synthetic construct
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: PCKNXFXKTFTSCK
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 106 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
| 2 | unit_2 | 2 |
Entities:
Entity 1, unit_1 14 residues - 1766.154 Da.
| 1 | PRO | CYS | LYS | ASN | O6H | PHE | DTR | LYS | THR | PHE | ||||
| 2 | THR | SER | CYS | LYS |
Entity 2, unit_2 - C8 H16 O2 - 144.211 Da.
| 1 | OCA |
Samples:
sample_1: Analog 5 1 mM
sample_conditions_1: ionic strength: 0 mM; pH: 5; pressure: 1 atm; temperature: 285 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D TOCSY | sample_1 | isotropic | sample_conditions_1 |
Software:
X-PLOR, Brunger - refinement, structure calculation
XEASY, Bartels et al. - chemical shift assignment, peak picking
TopSpin, Bruker Biospin - collection
NMR spectrometers:
- Bruker AVANCE III 600 MHz