BMRB Entry 19970
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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/BMR19970
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Title: NMR structure of NKR-5-3B
Deposition date: 2014-05-13 Original release date: 2015-05-11
Authors: Rosengren, K. Johan; Craik, David
Citation: Himeno, Kohei; Rosengren, K. Johan; Inoue, Tomoko; Perez, Rodney; Colgrave, Michelle; Lee, Han Siean; Fujita, Koji; Ishibashi, Naoki; Zendo, Takeshi; Wilaipun, Pongtep; Nakayama, Jiro; Leelawatcharamas, Vichien; Jikuya, Hiroyuki; Craik, David; Sonomoto, Kenji. "Identification, Characterization, and Three-Dimensional Structure of the Novel Circular Bacteriocin, Enterocin NKR-5-3B, from Enterococcus faecium" J. Biol. Chem. ., .-..
Assembly members:
NKR-5-3B, polymer, 64 residues, 6340.563 Da.
Natural source: Common Name: firmicutes Taxonomy ID: 1351 Superkingdom: Bacteria Kingdom: not available Genus/species: Enterococcus faecalis
Experimental source: Production method: purified from the natural source
Entity Sequences (FASTA):
NKR-5-3B: LTANLGISSYAAKKVIDIIN
TGSAVATIIALVTAVVGGGL
ITAGIVATAKSLIKKYGAKY
AAAW
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 154 |
| 15N chemical shifts | 62 |
| 1H chemical shifts | 315 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Enterocin NKR-5-3B | 1 |
Entities:
Entity 1, Enterocin NKR-5-3B 64 residues - 6340.563 Da.
The N and C termini are linked by an amide bond.
| 1 | LEU | THR | ALA | ASN | LEU | GLY | ILE | SER | SER | TYR | ||||
| 2 | ALA | ALA | LYS | LYS | VAL | ILE | ASP | ILE | ILE | ASN | ||||
| 3 | THR | GLY | SER | ALA | VAL | ALA | THR | ILE | ILE | ALA | ||||
| 4 | LEU | VAL | THR | ALA | VAL | VAL | GLY | GLY | GLY | LEU | ||||
| 5 | ILE | THR | ALA | GLY | ILE | VAL | ALA | THR | ALA | LYS | ||||
| 6 | SER | LEU | ILE | LYS | LYS | TYR | GLY | ALA | LYS | TYR | ||||
| 7 | ALA | ALA | ALA | TRP |
Samples:
sample_1: NKR-5-3B 6 mg/mL; H2O 90%; D2O 10%
sample_2: NKR-5-3B 6 mg/mL; D2O 100%
sample_conditions_1: ionic strength: 0 M; pH: 5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v2.1, Bruker Biospin - collection, processing
CARA, Keller and Wuthrich - chemical shift assignment, data analysis, peak picking
CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure solution
CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
NMR spectrometers:
- Bruker Avance II 900 MHz
- Bruker Avance 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts