BMRB Entry 31265
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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/BMR31265
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
All files associated with the entry
Citation: Dang, V.; Martynowycz, M.; McElheny, D.; Nguyen, A.. "Peptide Macrocycle MC4H" .
Assembly members:
entity_1, polymer, 12 residues, 1550.765 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: FHSHXFIHXHXW
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 90 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 12 residues - 1550.765 Da.
| 1 | PHE | HIS | SER | HIS | ORN | PHE | ILE | HIS | SAR | HIS | ||||
| 2 | ORN | TRP |
Samples:
sample_1: MC4H PEPTIDE MACROCYCLE 2.2 mM; KPi (Phosphate Buffer) pH 6.8 50 mM
sample_conditions_1: ionic strength: 50 mM; pH: 6.8; pressure: 1 atm; temperature: 280 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 |
Software:
Amber, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman - refinement
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
NMR spectrometers:
- Bruker AVANCE III 750 MHz