BMRB Entry 31028
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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/BMR31028
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NMR-STAR v3 text file.
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Title: NMR shows why a small chemical change almost abolishes the antimicrobial activity of GccF PubMed: 37531216
Deposition date: 2022-06-23 Original release date: 2023-06-27
Authors: Harjes, E.; Edwards, P.; Norris, G.
Citation: Harjes, Elena; Edwards, Patrick; Bisset, Sean; Patchett, Mark; Jameson, Geoffrey; Yang, Sung-Hyun; Navo, Claudio; Harris, Paul; Brimble, Margaret; Norris, Gillian. "NMR Shows Why a Small Chemical Change Almost Abolishes the Antimicrobial Activity of Glycocin F" Biochemistry 62, 2669-2676 (2023).
Assembly members:
entity_1, polymer, 43 residues, 4820.406 Da.
entity_NAG, non-polymer, 221.208 Da.
Natural source: Common Name: Lactiplantibacillus plantarum Taxonomy ID: 1590 Superkingdom: Bacteria Kingdom: not available Genus/species: Lactiplantibacillus plantarum
Experimental source: Production method: recombinant technology Host organism: Lactiplantibacillus plantarum
Entity Sequences (FASTA):
entity_1: KPAWCWYTLAMCGAGYDGTC
DYMYSHCFGIKHHSSGSSSY
HC
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 128 |
| 15N chemical shifts | 43 |
| 1H chemical shifts | 241 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
| 2 | unit_2 | 2 |
| 3 | unit_3 | 2 |
Entities:
Entity 1, unit_1 43 residues - 4820.406 Da.
| 1 | LYS | PRO | ALA | TRP | CYS | TRP | TYR | THR | LEU | ALA | ||||
| 2 | MET | CYS | GLY | ALA | GLY | TYR | ASP | EW6 | GLY | THR | ||||
| 3 | CYS | ASP | TYR | MET | TYR | SER | HIS | CYS | PHE | GLY | ||||
| 4 | ILE | LYS | HIS | HIS | SER | SER | GLY | SER | SER | SER | ||||
| 5 | TYR | HIS | CYS |
Entity 2, unit_2 - C8 H15 N O6 - 221.208 Da.
| 1 | NAG |
Samples:
sample_1: GccF modified, natural abundabnce, 1 mM
sample_conditions_1: ionic strength: 0 mM; pH: 0 Not defined; pressure: 1 atm; temperature: 307 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| HMBC | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C TOCSY | sample_1 | isotropic | sample_conditions_1 |
Software:
YASARA, Elmer Krieger - refinement, structure calculation
CARA, Keller and Wuthrich - chemical shift assignment
ATNOS, Hermann - peak picking
NMR spectrometers:
- Bruker 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