BMRB Entry 30755
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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/BMR30755
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NMR-STAR v3 text file.
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Title: B24Y DKP insulin PubMed: 33154160
Deposition date: 2020-05-24 Original release date: 2020-08-03
Authors: Weiss, M.; Yang, Y.
Citation: Rege, Nischay; Liu, Ming; Yang, Yanwu; Dhayalan, Balamurugan; Wickramasinghe, Nalinda; Chen, Yen-Shan; Rahimi, Leili; Guo, Huan; Haataja, Leena; Sun, Jinhong; Ismail-Beigi, Faramarz; Phillips, Nelson; Arvan, Peter; Weiss, Michael. "Evolution of insulin at the edge of foldability and its medical implications" Proc. Natl. Acad. Sci. U. S. A. 117, 29618-29628 (2020).
Assembly members:
entity_1, polymer, 21 residues, 2383.698 Da.
entity_2, polymer, 30 residues, 3426.894 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: Komagataella pastoris
Entity Sequences (FASTA):
entity_1: GIVEQCCTSICSLYQLENYC
N
entity_2: FVNQHLCGSDLVEALYLVCG
ERGYFYTKPT
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 139 |
| 15N chemical shifts | 42 |
| 1H chemical shifts | 344 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
| 2 | unit_2 | 2 |
Entities:
Entity 1, unit_1 21 residues - 2383.698 Da.
| 1 | GLY | ILE | VAL | GLU | GLN | CYS | CYS | THR | SER | ILE | ||||
| 2 | CYS | SER | LEU | TYR | GLN | LEU | GLU | ASN | TYR | CYS | ||||
| 3 | ASN |
Entity 2, unit_2 30 residues - 3426.894 Da.
| 1 | PHE | VAL | ASN | GLN | HIS | LEU | CYS | GLY | SER | ASP | |
| 2 | LEU | VAL | GLU | ALA | LEU | TYR | LEU | VAL | CYS | GLY | |
| 3 | GLU | ARG | GLY | TYR | PHE | TYR | THR | LYS | PRO | THR |
Samples:
sample_1: B24YDKP, [U-13C; U-15N], 0.5 ± 0.1 mM; B24YDKP, [U-13C; U-15N], 0.5 ± 0.1 mM
sample_2: B24DKP 0.5 mM; B24DKP 0.5 mM
sample_conditions_1: ionic strength: 0.1 mM; pH: 7.4; pressure: 1 atm; temperature: 298 K
sample_conditions_2: ionic strength: 0.1 mM; pH: 7.4; pressure: 1 atm; temperature: 303 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 4D NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 13C-EDITED NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_2 |
Software:
TopSpin, Bruker Biospin - collection
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure calculation
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
PIPP, Garrett - peak picking
Insight II, Accelrys Software Inc. - data analysis
NMR spectrometers:
- Bruker AVANCE 700 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts