BMRB Entry 26598
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR26598
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Title: Backbone 1H, 13C, and 15N Chemical Shift Assignments for the N-terminal active domain of the gyrase B subunit of Pseudomonas aeruginosa with an inhibitor PubMed: 26272827
Deposition date: 2015-07-05 Original release date: 2016-07-15
Authors: Li, Yan; Wong, Ying Lei; Lee, Michelle Yueqi; Ng, Hui Qi; Kang, CongBao
Citation: Li, Yan; Wong, Yun Xuan; Poh, Zhi Ying; Wong, Ying Lei; Lee, Michelle Yueqi; Ng, Hui Qi; Liu, Boping; Hung, Alvin; Cherian, Joseph; Hill, Jeffrey; Keller, Thomas H; Kang, CongBao. "NMR structural characterization of the N-terminal active domain of the gyrase B subunit from Pseudomonas aeruginosa and its complex with an inhibitor" FEBS Lett. 589, 2683-2689 (2015).
Assembly members:
Pseudomonas_aeruginosa_DNA_gyrase_B, polymer, 229 residues, Formula weight is not available
6'-[(ethylcarbamoyl)amino]-4'-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridine-5-carboxylic acid, non-polymer, 437.396 Da.
Natural source: Common Name: g-proteobacteria Taxonomy ID: 287 Superkingdom: Bacteria Kingdom: not available Genus/species: Pseudomonas aeruginosa
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
Pseudomonas_aeruginosa_DNA_gyrase_B: MSENNTYDSSSIKVLKGLDA
VRKRPGMYIGDTDDGTGLHH
MVFEVVDNSIDEALAGYCSE
ISITIHTDESITVRDNGRGI
PVDIHKEEGVSAAEVIMTVL
HAGGKFDVNTYKVSGGLHGV
GVSVVNALSHELRLTIRRHN
KVWEQVYHHGVPQFPLREVG
ETDGSGTEVHFKPSPETFSN
IHFSWDILAKRIRELSFLNS
GVGILLRDERTGKEELFKYE
GGLEHHHHH
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 636 |
| 15N chemical shifts | 218 |
| 1H chemical shifts | 218 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Pseudomonas aeruginosa DNA gyrase B | 1 |
| 2 | bis-pyridylurea inhibitor | 2 |
Entities:
Entity 1, Pseudomonas aeruginosa DNA gyrase B 229 residues - Formula weight is not available
| 1 | MET | SER | GLU | ASN | ASN | THR | TYR | ASP | SER | SER | ||||
| 2 | SER | ILE | LYS | VAL | LEU | LYS | GLY | LEU | ASP | ALA | ||||
| 3 | VAL | ARG | LYS | ARG | PRO | GLY | MET | TYR | ILE | GLY | ||||
| 4 | ASP | THR | ASP | ASP | GLY | THR | GLY | LEU | HIS | HIS | ||||
| 5 | MET | VAL | PHE | GLU | VAL | VAL | ASP | ASN | SER | ILE | ||||
| 6 | ASP | GLU | ALA | LEU | ALA | GLY | TYR | CYS | SER | GLU | ||||
| 7 | ILE | SER | ILE | THR | ILE | HIS | THR | ASP | GLU | SER | ||||
| 8 | ILE | THR | VAL | ARG | ASP | ASN | GLY | ARG | GLY | ILE | ||||
| 9 | PRO | VAL | ASP | ILE | HIS | LYS | GLU | GLU | GLY | VAL | ||||
| 10 | SER | ALA | ALA | GLU | VAL | ILE | MET | THR | VAL | LEU | ||||
| 11 | HIS | ALA | GLY | GLY | LYS | PHE | ASP | VAL | ASN | THR | ||||
| 12 | TYR | LYS | VAL | SER | GLY | GLY | LEU | HIS | GLY | VAL | ||||
| 13 | GLY | VAL | SER | VAL | VAL | ASN | ALA | LEU | SER | HIS | ||||
| 14 | GLU | LEU | ARG | LEU | THR | ILE | ARG | ARG | HIS | ASN | ||||
| 15 | LYS | VAL | TRP | GLU | GLN | VAL | TYR | HIS | HIS | GLY | ||||
| 16 | VAL | PRO | GLN | PHE | PRO | LEU | ARG | GLU | VAL | GLY | ||||
| 17 | GLU | THR | ASP | GLY | SER | GLY | THR | GLU | VAL | HIS | ||||
| 18 | PHE | LYS | PRO | SER | PRO | GLU | THR | PHE | SER | ASN | ||||
| 19 | ILE | HIS | PHE | SER | TRP | ASP | ILE | LEU | ALA | LYS | ||||
| 20 | ARG | ILE | ARG | GLU | LEU | SER | PHE | LEU | ASN | SER | ||||
| 21 | GLY | VAL | GLY | ILE | LEU | LEU | ARG | ASP | GLU | ARG | ||||
| 22 | THR | GLY | LYS | GLU | GLU | LEU | PHE | LYS | TYR | GLU | ||||
| 23 | GLY | GLY | LEU | GLU | HIS | HIS | HIS | HIS | HIS |
Entity 2, bis-pyridylurea inhibitor - C18 H14 F3 N5 O3 S - 437.396 Da.
| 1 | 1YM |
Samples:
sample_1: Pseudomonas aeruginosa DNA gyrase B, [U-13C; U-15N; U-2H], 0.8 mM; bis-pyridylurea inhibitor 1 mM; H2O 90%; D2O 10%; sodium phosphate 20 mM; KCl 80 mM; DTT 2 mM; EDTA 0.5 mM
sample_conditions_1: ionic strength: 80 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CA)CO | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
X-PLOR, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - chemical shift assignment, processing
NMR spectrometers:
- Bruker Avance 700 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts