BMRB Entry 18859
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18859
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Title: Biosynthetic engineered B28K-B29P human insulin monomer structure in in water solutions. PubMed: 23404086
Deposition date: 2012-11-26 Original release date: 2013-02-21
Authors: Bocian, Wojciech; Kozerski, Lech
Citation: Borowicz, Piotr; Bocian, Wojciech; Sitkowski, Jerzy; Bednarek, Elbieta; Mikiewicz-Sygua, Diana; Kurzynoga, Dariusz; Stadnik, Dorota; Surmacz-Chwedoruk, Weronika; Komiski, Wiktor; Kozerski, Lech. "Biosynthetic engineered B28(K)-B29 (P) human insulin monomer structure in water and in water/acetonitrile solutions." J. Biomol. NMR 55, 303-309 (2013).
Assembly members:
entity_1, polymer, 21 residues, 2383.700 Da.
entity_2, polymer, 30 residues, 3433.981 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: obtained from a vendor
Entity Sequences (FASTA):
entity_1: GIVEQCCTSICSLYQLENYC
N
entity_2: FVNQHLCGSHLVEALYLVCG
ERGFFYTKPT
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 323 |
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 - 2383.700 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, entity_2 30 residues - 3433.981 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 | LYS | PRO | THR |
Samples:
sample_1: entity_1 2.5 - 3.0 mM; entity_2 2.5 - 3.0 mM
sample_2: entity_1 2.5 - 3.0 mM; entity_2 2.5 - 3.0 mM
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 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 v11, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement, structure solution
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - refinement
VNMRJ v2.2 C, Varian - collection
SPARKY v2.6, Goddard - chemical shift assignment
NMR spectrometers:
- Varian Uniform NMR System 700 MHz
Related Database Links:
| BMRB | 1000 1002 1004 1006 1008 1010 1012 1014 1016 1018 1020 1022 1023 11016 1344 15464 1585 1587 16026 16027 1632 16343 16608 16663 16915 17107 1761 17803 18858 18921 18923 18924 18925 19822 19978 19979 20052 20053 25260 25261 4266 1023 1444 18858 4266 883 884 937 |
| PDB | |
| DBJ | BAH59081 BAJ17943 BAM29044 BAB84110 BAE80772 |
| EMBL | CAA23424 CAA23475 CAA23828 CAA43403 CAA43405 CAA23475 CAA66897 |
| GB | AAA17540 AAA19033 AAA36849 AAA59172 AAA59173 AAA30722 AAB25817 AAB60625 AAC77920 AAI42035 |
| PRF | 0601246A 1006230A 550086A 560164B 580107B 550085A 550086A 550086B 560164A 640291A |
| REF | NP_000198 NP_001008996 NP_001075804 NP_001103242 NP_001123565 NP_001009272 NP_001103242 NP_001123565 NP_001172055 NP_776351 |
| SP | P01308 P01311 P01315 P01321 P30406 P01310 P01314 P01315 P01317 P01318 |
| PIR | A59151 |
| TPG | DAA13523 |