BMRB Entry 16915
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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/BMR16915
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Title: Human Insulin Mutant A22Gly-B31Lys-B32Arg PubMed: 21704065
Deposition date: 2010-05-07 Original release date: 2011-06-30
Authors: Bocian, Wojciech; Kozerski, Lech
Citation: Borowicz, Piotr; Bocian, Wojciech; Sitkowski, Jerzy; Bednarek, Elbieta; Mikiewicz-Sygua, Diana; Baej-Sosnowska, Sylwia; Bogiel, Monika; Rusek, Dorota; Kurzynoga, Dariusz; Kozerski, Lech. "Novel recombinant insulin analogue with flexible C-terminus in B chain. NMR structure of biosynthetic engineered A22G-B31K-B32R human insulin monomer in water/acetonitrile solution." Int. J. Biol. Macromol. 49, 548-554 (2011).
Assembly members:
entity, chain 1, polymer, 22 residues, 2440.752 Da.
entity, chain 2, polymer, 32 residues, 3720.357 Da.
Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Eubacteria Kingdom: not available Genus/species: Escherichia coli
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity, chain 1: GIVEQCCTSICSLYQLENYC
NG
entity, chain 2: FVNQHLCGSHLVEALYLVCG
ERGFFYTPKTKR
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 351 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity, chain 1 | 1 |
| 2 | entity, chain 2 | 2 |
Entities:
Entity 1, entity, chain 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, entity, chain 2 32 residues - 3720.357 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: entity_1 2.5 mM; entity_2 2.5 mM; H20 65%; CD3CN 35%
sample_2: entity_1 2.5 mM; entity_2 2.5 mM; H20 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 |
Software:
AMBER v9, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm - refinement, structure solution
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - refinement
SPARKY v2.6, Goddard - chemical shift assignment
VNMRJ v2.2C, Varian - collection
NMR spectrometers:
- Varian Uniform NMR System 500 MHz