BMRB Entry 17803
Click here to enlarge.
PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR17803
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
NMR-STAR v2.1 text file (deprecated)
XML gzip file.
RDF gzip file.
All files associated with the entry
Title: Human Insulin Mutant A22Gly-B31Arg PubMed: 22350952
Deposition date: 2011-07-25 Original release date: 2012-04-09
Authors: Bocian, Wojciech; Kozerski, Lech
Citation: Borowicz, Potir; Bednarek, Elzbieta; Bocian, Wojciech; Sitkowski, Jerzy; Jaworska, Beata; Mikolajczyk, Jerzy; Glabski, Tadeusz; Stadnik, Dorota; Surmacz, Weronika; Bogiel, Monika; Kozerski, Lech. "Recombinant A22(G)-B31 (R)-human insulin. A22 addition introduces conformational mobility in B chain C-terminus" J. Biomol. NMR 52, 365-370 (2012).
Assembly members:
InsulinGR 1, polymer, 22 residues, 2440.752 Da.
InsulinGR 2, polymer, 31 residues, 3591.176 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):
InsulinGR 1: GIVEQCCTSICSLYQLENYC
NG
InsulinGR 2: FVNQHLCGSHLVEALYLVCG
ERGFFYTPKTR
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 145 |
| 1H chemical shifts | 364 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | InsulinGR 1 | 1 |
| 2 | InsulinGR 2 | 2 |
Entities:
Entity 1, InsulinGR 1 22 residues - 2440.752 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 | GLY |
Entity 2, InsulinGR 2 31 residues - 3591.176 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 | ARG |
Samples:
sample_1: InsulinGR 12.0 – 3.0 mM; InsulinGR 22.0 – 3.0 mM; H2O 65%; CD3CN 35%
sample_2: InsulinGR 12.0 – 3.0 mM; InsulinGR 22.0 – 3.0 mM; D2O 65%; CD3CN 35%
sample_conditions_1: ionic strength: 0 M; pH: 3.5; 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 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_1 |
Software:
AMBER v9, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm - geometry optimization, refinement
VNMRJ v2.2C, Varian - collection
SPARKY v2.6, Goddard - chemical shift assignment
NMR spectrometers:
- Varian Uniform NMR System 500 MHz