BMRB Entry 26609
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR26609
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Title: Backbone 1H, 13C, and 15N Chemical Shift Assignments for the active domains of the type II topoisomerases from Pseudomonas aeruginosa with a bis-pyridylurea inhibitor PubMed: 26536273
Deposition date: 2015-07-13 Original release date: 2015-12-18
Authors: Li, Yan; Ng, Hui Qi; Lee, Michelle Yueqi; Huang, Qiwei; Wong, Ying Lei; Kang, CongBao
Citation: Kang, CongBao; Li, Yan; Cherian, Joseph; Liu, Boping; Ng, Hui Qi; Lee, Michelle Yueqi; Poh, Zhi Ying; Wong, Yun Xuan; Huang, Qiwei; Wong, Ying Lei; Hung, Alvin; Hill, Jeffrey; Keller, Thomas H. "Biophysical Studies of Bacterial Topoisomerases Substantiate Their Binding Modes to an Inhibitor" Biophys. J. 109, 1969-1977 (2015).
Assembly members:
Pseudomonas_aeruginosa_active_domains_of_the_type_II_topoisomerases, polymer, 225 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_active_domains_of_the_type_II_topoisomerases: MATYNADAIEVLSGLDPVRK
RPGMYTDTTRPNHLAQEVID
NSVDEALAGHAKSVQVILHQ
DNSLEVIDDGRGMPVDIHPE
EGVPGVELILTKLHAGGKFS
NKNYQFSGGLHGVGISVVNA
LSTRVEVRVKRDANEYRMTF
ADGFKDSDLEVIGTVGKRNT
GTSVHFWPDPKYFDSAKFSV
SRLKHVLKAKAVLCPGLSVV
FEDKNTGERVEWHFEDGLEH
HHHHH
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 612 |
| 15N chemical shifts | 204 |
| 1H chemical shifts | 204 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | active domains of the type II topoisomerases | 1 |
| 2 | bis-pyridylurea inhibitor | 2 |
Entities:
Entity 1, active domains of the type II topoisomerases 225 residues - Formula weight is not available
| 1 | MET | ALA | THR | TYR | ASN | ALA | ASP | ALA | ILE | GLU | ||||
| 2 | VAL | LEU | SER | GLY | LEU | ASP | PRO | VAL | ARG | LYS | ||||
| 3 | ARG | PRO | GLY | MET | TYR | THR | ASP | THR | THR | ARG | ||||
| 4 | PRO | ASN | HIS | LEU | ALA | GLN | GLU | VAL | ILE | ASP | ||||
| 5 | ASN | SER | VAL | ASP | GLU | ALA | LEU | ALA | GLY | HIS | ||||
| 6 | ALA | LYS | SER | VAL | GLN | VAL | ILE | LEU | HIS | GLN | ||||
| 7 | ASP | ASN | SER | LEU | GLU | VAL | ILE | ASP | ASP | GLY | ||||
| 8 | ARG | GLY | MET | PRO | VAL | ASP | ILE | HIS | PRO | GLU | ||||
| 9 | GLU | GLY | VAL | PRO | GLY | VAL | GLU | LEU | ILE | LEU | ||||
| 10 | THR | LYS | LEU | HIS | ALA | GLY | GLY | LYS | PHE | SER | ||||
| 11 | ASN | LYS | ASN | TYR | GLN | PHE | SER | GLY | GLY | LEU | ||||
| 12 | HIS | GLY | VAL | GLY | ILE | SER | VAL | VAL | ASN | ALA | ||||
| 13 | LEU | SER | THR | ARG | VAL | GLU | VAL | ARG | VAL | LYS | ||||
| 14 | ARG | ASP | ALA | ASN | GLU | TYR | ARG | MET | THR | PHE | ||||
| 15 | ALA | ASP | GLY | PHE | LYS | ASP | SER | ASP | LEU | GLU | ||||
| 16 | VAL | ILE | GLY | THR | VAL | GLY | LYS | ARG | ASN | THR | ||||
| 17 | GLY | THR | SER | VAL | HIS | PHE | TRP | PRO | ASP | PRO | ||||
| 18 | LYS | TYR | PHE | ASP | SER | ALA | LYS | PHE | SER | VAL | ||||
| 19 | SER | ARG | LEU | LYS | HIS | VAL | LEU | LYS | ALA | LYS | ||||
| 20 | ALA | VAL | LEU | CYS | PRO | GLY | LEU | SER | VAL | VAL | ||||
| 21 | PHE | GLU | ASP | LYS | ASN | THR | GLY | GLU | ARG | VAL | ||||
| 22 | GLU | TRP | HIS | PHE | GLU | ASP | GLY | LEU | GLU | HIS | ||||
| 23 | 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 active domains of the type II topoisomerases, [U-13C; U-15N; U-2H], 0.8 mM; bis-pyridylurea inhibitor 1.0 mM; sodium phosphate 20 mM; potassium chloride 180 mM; DTT 2 mM; EDTA 0.5 mM; H2O 90%; D2O 10%
sample_conditions_1: ionic strength: 180 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_NIH, Bruker Biospin, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax, Johnson, One Moon Scientific, Keller and Wuthrich - 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