BMRB Entry 30978
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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/BMR30978
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Title: Structural characterization of the biological synthetic peptide pCEMP1 PubMed: 37051739
Deposition date: 2021-12-21 Original release date: 2023-01-10
Authors: Lopez, A.; del Rio Portilla, F.; Nidome, M.; Romo, E.; Arzate, H.
Citation: Campos, Mikado Nidome; Giraldo, Estefania Lopez; Del Rio Portilla, Federico; Fernandez-Velasco, Daniel Alejandro; Arzate, Higinio; Romo-Arevalo, Enrique. "Solution NMR structure of cementum protein 1 derived peptide (CEMP1-p1) and its role in the mineralization process" J. Pept. Sci. ., e3494-e3494 (2023).
Assembly members:
entity_1, polymer, 20 residues, 2114.218 Da.
Natural source: Common Name: human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: MGTSSTDSQQAGHRRCSTSN
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 1H chemical shifts | 99 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 20 residues - 2114.218 Da.
| 1 | MET | GLY | THR | SER | SER | THR | ASP | SER | GLN | GLN | |
| 2 | ALA | GLY | HIS | ARG | ARG | CYS | SER | THR | SER | ASN |
Samples:
sample_1: pCEMP-1 1 mM
sample_conditions_1: ionic strength: 0 Not defined; pH: 6.8; 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 |
Software:
Amber v16, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure calculation
CARA v1.8, Keller and Wuthrich - chemical shift assignment, peak picking
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMR spectrometers:
- Bruker AVANCE II 700 MHz