BMRB Entry 34474
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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/BMR34474
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Title: Solution structure of PD-i3 peptide inhibitor of the human PD-1 extracellular domain PubMed: 34163753
Deposition date: 2020-01-09 Original release date: 2021-02-04
Authors: Guardiola, S.; Varese, M.; Garcia, J.; Giralt, E.
Citation: Guardiola, Salvador; Varese, Monica; Roig, Xavier; Sanchez-Navarro, Macarena; Garcia, Jesus; Giralt, Ernest. "Target-templated de novo design of macrocyclic d-/l-peptides: discovery of drug-like inhibitors of PD-1" Chem. Sci. 12, 5164-5170 (2021).
Assembly members:
entity_1, polymer, 10 residues, 1345.524 Da.
Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: LXXRYXDTMY
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 33 |
| 1H chemical shifts | 69 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 10 residues - 1345.524 Da.
| 1 | LEU | DGL | DAR | ARG | TYR | DPR | ASP | THR | MET | TYR |
Samples:
sample_1: potassium phosphate 25 mM; sodium chloride 100 mM
sample_conditions_1: ionic strength: 125 mM; pH: 6.4; pressure: 1 atm; temperature: 278 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
TopSpin, Bruker Biospin - processing
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - structure calculation
NMR spectrometers:
- Bruker AVANCE 800 MHz