BMRB Entry 51880
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51880
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Citation: Jekhmane, Shehrazade; Derks, Maik; Maity, Sourav; Slingerland, Cornelis; Tehrani, Kamaleddin; Medeiros-Silva, Joao; Charitou, Vicky; Ammerlaan, Danique; Fetz, Celine; Consoli, Naomi; Cochrane, Rachel; Matheson, Eilidh; van der Weijde, Mick; Elenbaas, Barend; Lavore, Francesca; Cox, Ruud; Lorent, Joseph; Baldus, Marc; Kunzler, Markus; Lelli, Moreno; Cochrane, Stephen; Martin, Nathaniel; Roos, Wouter; Breukink, Eefjan; Weingarth, Markus. "Host defence peptide plectasin targets bacterial cell wall precursor lipid II by a calcium-sensitive supramolecular mechanism" Nat. Microbiol. 9, 1778-1791 (2024).
PubMed: 38783023
Assembly members:
entity_1, polymer, 40 residues, Formula weight is not available
entity_2, polymer, 7 residues, Formula weight is not available
Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET-SUMO
Entity Sequences (FASTA):
entity_1: GFGCNGPWDEDDMQCHNHCK
SIKGYKGGYCAKGGFVCKCY
entity_2: AXKXXXX
| Data type | Count |
| 13C chemical shifts | 197 |
| 15N chemical shifts | 202 |
| 1H chemical shifts | 202 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Plectasin | 1 |
| 2 | Lipid II | 2 |
Entities:
Entity 1, Plectasin 40 residues - Formula weight is not available
| 1 | GLY | PHE | GLY | CYS | ASN | GLY | PRO | TRP | ASP | GLU | |
| 2 | ASP | ASP | MET | GLN | CYS | HIS | ASN | HIS | CYS | LYS | |
| 3 | SER | ILE | LYS | GLY | TYR | LYS | GLY | GLY | TYR | CYS | |
| 4 | ALA | LYS | GLY | GLY | PHE | VAL | CYS | LYS | CYS | TYR |
Entity 2, Lipid II 7 residues - Formula weight is not available
| 1 | ALA | FGA | LYS | DAL | DAL | MUB | NAG |
Samples:
sample_1: plectasin, [U-100% 13C; U-100% 15N], 400 nmol; Lipid II 400 nmol; H2O 100%; beta-mercaptoethanol 1 mM; sodium phosphate 50 mM; sodium chloride 150 mM; DOPC 9.6 umol
sample_2: plectasin, [U-100% 15N], 400 nmol; Lipid II lysine form C55, [U-100% 13C; U-100% 15N], 400 nmol; H2O 100%; beta-mercaptoethanol 1 mM; sodium phosphate 50 mM; sodium chloride 150 mM; DOPC 9.6 umol
sample_3: plectasin, [U-100% 13C; U-100% 15N], 100 nmol; Lipid II lysine form C55 100 nmol; H2O 100%; beta-mercaptoethanol 1 mM; HEPES 50 mM; sodium chloride 150 mM; DOPC 2.4 umol; Calcium 1 mM
sample_4: plectasin, [U-100% 13C; U-100% 15N], 100 nmol; Lipid II lysine form C55 100 nmol; H2O 100%; beta-mercaptoethanol 1 mM; HEPES 50 mM; sodium chloride 150 mM; DOPG 2.4 umol; Calcium 1 mM
sample_5: plectasin, [U-100% 13C; U-100% 15N], 100 nmol; Lipid II lysine form C55 100 nmol; H2O 100%; beta-mercaptoethanol 1 mM; HEPES 50 mM; sodium chloride 150 mM; DOPG 2.4 umol; Magnesium 1 mM
sample_6: plectasin, [U-100% 13C; U-100% 15N], 100 nmol; Lipid II lysine form C55 100 nmol; H2O 100%; beta-mercaptoethanol 1 mM; sodium phosphate 50 mM; sodium chloride 150 mM; DOPG 2.4 umol
sample_conditions_1: pH: 7.2; pressure: 1 atm; temperature: 270 K
sample_conditions_2: pH: 7.2; pressure: 1 atm; temperature: 305 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D PARIS CC | sample_1 | isotropic | sample_conditions_1 |
| 2D (H)NH | sample_1 | isotropic | sample_conditions_2 |
| 2D (H)NH | sample_3 | isotropic | sample_conditions_2 |
| 2D (H)NH | sample_4 | isotropic | sample_conditions_2 |
| 2D (H)NH | sample_5 | isotropic | sample_conditions_2 |
| 2D (H)NH | sample_6 | isotropic | sample_conditions_2 |
| 2D PARIS CC | sample_2 | isotropic | sample_conditions_1 |
| 2D 13C/13C TOBSY | sample_2 | isotropic | sample_conditions_2 |
Software:
TOPSPIN - collection, processing
POKY - chemical shift assignment, peak picking
NMR spectrometers:
- Bruker AVANCE III 950 MHz
- Bruker AVANCE NEO 1200 MHz
- Bruker Avance 700 MHz