BMRB Entry 27069
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR27069
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Title: Backbone and side-chain 1H, 15N, and 13C resonance assignments of a novel Staphylococcal inhibitor of Myeloperoxidase PubMed: 28815423
Deposition date: 2017-04-11 Original release date: 2017-09-15
Authors: Ploscariu, Nicoleta; Herrera, Alvaro; Prakash, Om; Geisbrecht, Brian
Citation: Ploscariu, Nicoleta; Herrera, Alvaro; Jayanthi, Srinivas; Suresh Kumar, Thallapuranam; Geisbrecht, Brian; Prakash, Om. "Backbone and side-chain (1)H, (15)N, and (13)C resonance assignments of a novel Staphylococcal inhibitor of myeloperoxidase" Biomol. NMR Assign. 11, 285-288 (2017).
Assembly members:
SPIN_wt, polymer, 76 residues, Formula weight is not available
3[N-MORPHOLINO]PROPANE SULFONIC ACID, non-polymer, 209.263 Da.
Natural source: Common Name: Staphylococcus aureus Taxonomy ID: 1280 Superkingdom: Bacteria Kingdom: not available Genus/species: Staphylococcus aureus
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pT7HMT
Entity Sequences (FASTA):
SPIN_wt: GSTKVYSQNGLVLHDDANFL
EHELSYIDVLLDKNADQATK
DNLRSYFADKGLHSIKDIIN
KAKQDGFDVSKYEHVK
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 192 |
| 15N chemical shifts | 73 |
| 1H chemical shifts | 73 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | SPIN wt | 1 |
| 2 | MPO inhibitor | 2 |
Entities:
Entity 1, SPIN wt 76 residues - Formula weight is not available
| 1 | GLY | SER | THR | LYS | VAL | TYR | SER | GLN | ASN | GLY | ||||
| 2 | LEU | VAL | LEU | HIS | ASP | ASP | ALA | ASN | PHE | LEU | ||||
| 3 | GLU | HIS | GLU | LEU | SER | TYR | ILE | ASP | VAL | LEU | ||||
| 4 | LEU | ASP | LYS | ASN | ALA | ASP | GLN | ALA | THR | LYS | ||||
| 5 | ASP | ASN | LEU | ARG | SER | TYR | PHE | ALA | ASP | LYS | ||||
| 6 | GLY | LEU | HIS | SER | ILE | LYS | ASP | ILE | ILE | ASN | ||||
| 7 | LYS | ALA | LYS | GLN | ASP | GLY | PHE | ASP | VAL | SER | ||||
| 8 | LYS | TYR | GLU | HIS | VAL | LYS |
Entity 2, MPO inhibitor - C7 H15 N O4 S - 209.263 Da.
| 1 | MPO |
Samples:
sample_1: SPIN wt, [U-99% 13C; U-99% 15N], 1 mM
sample_conditions_1: ionic strength: 50 mM; pH: 6.5; pressure: 1 atm; temperature: 273 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
Software:
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMR spectrometers:
- Varian Uniform NMR System 500 MHz
- Bruker Avance 750 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts