BMRB Entry 30133
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR30133
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Title: Solution Structure of Antibiotic-Resistance Factor ANT(2'')-Ia Reveals Substrate-Regulated Conformation Dynamics
Deposition date: 2016-07-06 Original release date: 2017-07-07
Authors: Bacot-Davis, V.; Berghuis, A.
Citation: Bacot-Davis, V.; Berghuis, A.. "Solution Structure of Antibiotic-Resistance Factor ANT(2'')-Ia Reveals Substrate-Regulated Conformation Dynamics" . ., .-..
Assembly members:
2''-aminoglycoside nucleotidyltransferase, polymer, 185 residues, 20964.516 Da.
Natural source: Common Name: enterobacteria Taxonomy ID: 573 Superkingdom: Bacteria Kingdom: not available Genus/species: Klebsiella pneumoniae
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
2''-aminoglycoside nucleotidyltransferase: MDTTQVTLIHKILAAADERN
LPLWIGGGWAIDARLGRVTR
KHDDIDLTFPGERRGELEAI
VEMLGGRVMEELDYGFLAEI
GDELLDCEPAWWADEAYEIA
EAPQGSCPEAAEGVIAGRPV
RCNSWEAIIWDYFYYADEVP
PVDWPTKHIESYRLACTSLG
AEKVEVLRAAFRSRYAALEH
HHHHH
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 778 |
| 15N chemical shifts | 167 |
| 1H chemical shifts | 1069 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 185 residues - 20964.516 Da.
| 1 | MET | ASP | THR | THR | GLN | VAL | THR | LEU | ILE | HIS | ||||
| 2 | LYS | ILE | LEU | ALA | ALA | ALA | ASP | GLU | ARG | ASN | ||||
| 3 | LEU | PRO | LEU | TRP | ILE | GLY | GLY | GLY | TRP | ALA | ||||
| 4 | ILE | ASP | ALA | ARG | LEU | GLY | ARG | VAL | THR | ARG | ||||
| 5 | LYS | HIS | ASP | ASP | ILE | ASP | LEU | THR | PHE | PRO | ||||
| 6 | GLY | GLU | ARG | ARG | GLY | GLU | LEU | GLU | ALA | ILE | ||||
| 7 | VAL | GLU | MET | LEU | GLY | GLY | ARG | VAL | MET | GLU | ||||
| 8 | GLU | LEU | ASP | TYR | GLY | PHE | LEU | ALA | GLU | ILE | ||||
| 9 | GLY | ASP | GLU | LEU | LEU | ASP | CYS | GLU | PRO | ALA | ||||
| 10 | TRP | TRP | ALA | ASP | GLU | ALA | TYR | GLU | ILE | ALA | ||||
| 11 | GLU | ALA | PRO | GLN | GLY | SER | CYS | PRO | GLU | ALA | ||||
| 12 | ALA | GLU | GLY | VAL | ILE | ALA | GLY | ARG | PRO | VAL | ||||
| 13 | ARG | CYS | ASN | SER | TRP | GLU | ALA | ILE | ILE | TRP | ||||
| 14 | ASP | TYR | PHE | TYR | TYR | ALA | ASP | GLU | VAL | PRO | ||||
| 15 | PRO | VAL | ASP | TRP | PRO | THR | LYS | HIS | ILE | GLU | ||||
| 16 | SER | TYR | ARG | LEU | ALA | CYS | THR | SER | LEU | GLY | ||||
| 17 | ALA | GLU | LYS | VAL | GLU | VAL | LEU | ARG | ALA | ALA | ||||
| 18 | PHE | ARG | SER | ARG | TYR | ALA | ALA | LEU | GLU | HIS | ||||
| 19 | HIS | HIS | HIS | HIS | HIS |
Samples:
sample_1: 2''-aminoglycoside nucleotidyltransferase, [U-100% 13C; U-100% 15N], 0.5 mM; H2O 90%; D2O 10%
sample_conditions_1: ionic strength: 10 mM; pH: 7; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aromatic | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | 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 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
CcpNMR, CCPN - data analysis
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
PONDEROSA-C/S, Lee W, Kim JH, Westler WM, Markley JL (2011) PONDEROSA. Bioinformatics 27: 1727-1728 - peak picking
SPARKY, Goddard - peak picking
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement
NMR spectrometers:
- Varian INOVA 500 MHz
- Varian INOVA 800 MHz
- Bruker DRX 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts