BMRB Entry 34087
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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/BMR34087
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Title: Biosynthetic engineered A21K-B31K-B32R human insulin monomer structure in water/acetonitrile solution PubMed: 30949841
Deposition date: 2017-01-19 Original release date: 2018-02-08
Authors: Bocian, W.; Kozerski, L.
Citation: Stadnik, D.; Bierczynska-Krzysik, A.; Zielinska, J.; Antosik, J.; Borowicz, P.; Bocian, W.; Sitkowski, J.; Bednarek, E.; Kozerski, L.. "Identification of Lysine Misincorporation at Asparagine Position in Recombinant Insulin Analogs Produced in E. coli" Pharm. Res. 36, 79-79 (2019).
Assembly members:
Insulin, polymer, 21 residues, 2398.775 Da.
Insulin, polymer, 32 residues, 3720.326 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
Insulin: GIVEQCCTSICSLYQLENYC
K
Insulin: FVNQHLCGSHLVEALYLVCG
ERGFFYTPKTKR
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 361 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
| 2 | entity_2 | 2 |
Entities:
Entity 1, entity_1 21 residues - 2398.775 Da.
| 1 | GLY | ILE | VAL | GLU | GLN | CYS | CYS | THR | SER | ILE | ||||
| 2 | CYS | SER | LEU | TYR | GLN | LEU | GLU | ASN | TYR | CYS | ||||
| 3 | LYS |
Entity 2, entity_2 32 residues - 3720.326 Da.
| 1 | PHE | VAL | ASN | GLN | HIS | LEU | CYS | GLY | SER | HIS | ||||
| 2 | LEU | VAL | GLU | ALA | LEU | TYR | LEU | VAL | CYS | GLY | ||||
| 3 | GLU | ARG | GLY | PHE | PHE | TYR | THR | PRO | LYS | THR | ||||
| 4 | LYS | ARG |
Samples:
sample_1: insulin 2.5 mM; H2O 73%; CD3CN 27%
sample_2: insulin 2.5 mM; H2O 73%; CD3CN 27%
sample_conditions_1: ionic strength: 0 M; pH: 2.5; pressure: 1 atm; temperature: 298 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-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
Software:
AMBER v14, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - structure calculation
DYANA, Guntert, Braun and Wuthrich - refinement
SPARKY, Goddard - chemical shift assignment, peak picking
NMR spectrometers:
- Varian Uniform NMR System 500 MHz