BMRB Entry 26950
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR26950
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Title: Backbone 1H, 13C, and 15N Chemical Shift Assignments for New Delhi beta lactamase 1 (in presence of Zn ions). PubMed: 32426604
Deposition date: 2016-11-22 Original release date: 2021-07-22
Authors: Riviere, Gwladys; Morellet, Nelly
Citation: Riviere, Gwladys; Oueslati, Saoussen; Gayral, Maud; Crechet, Jean-Bernard; Nhiri, Naima; Jacquet, Eric; Cintrat, Jean-Christophe; Giraud, Francois; van Heijenoort, Carine; Lescop, Ewen; Pethe, Stephanie; Iorga, Bogdan; Naas, Thierry; Guittet, Eric; Morellet, Nelly. "NMR Characterization of the Influence of Zinc(II) Ions on the Structural and Dynamic Behavior of the New Delhi Metallo-beta-Lactamase-1 and on the Binding with Flavonols as Inhibitors" ACS Omega 5, 10466-10480 (2020).
Assembly members:
New_Delhi_beta_lactamase_1, polymer, 253 residues, Formula weight is not available
entity_ZN, non-polymer, 65.409 Da.
Natural source: Common Name: Klebsiella pneumoniae Taxonomy ID: 573 Superkingdom: Bacteria Kingdom: not available Genus/species: Klebsiella pneumoniae
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET41b
Entity Sequences (FASTA):
New_Delhi_beta_lactamase_1: MGEIRPTIGQQMETGDQRFG
DLVFRQLAPNVWQHTSYLDM
PGFGAVASNGLIVRDGGRVL
VVDTAWTDDQTAQILNWIKQ
EINLPVALAVVTHAHQDKMG
GMDALHAAGIATYANALSNQ
LAPQEGMVAAQHSLTFAANG
WVEPATAPNFGPLKVFYPGP
GHTSDNITVGIDGTDIAFGG
CLIKDSKAKSLGNLGDADTE
HYAASARAFGAAFPKASMIV
MSHSAPDSRAAITHTARMAD
KLRLEHHHHHHHH
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 632 |
| 15N chemical shifts | 209 |
| 1H chemical shifts | 209 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | NDM-1 | 1 |
| 2 | ZINC ION | 2 |
Entities:
Entity 1, NDM-1 253 residues - Formula weight is not available
| 1 | MET | GLY | GLU | ILE | ARG | PRO | THR | ILE | GLY | GLN | ||||
| 2 | GLN | MET | GLU | THR | GLY | ASP | GLN | ARG | PHE | GLY | ||||
| 3 | ASP | LEU | VAL | PHE | ARG | GLN | LEU | ALA | PRO | ASN | ||||
| 4 | VAL | TRP | GLN | HIS | THR | SER | TYR | LEU | ASP | MET | ||||
| 5 | PRO | GLY | PHE | GLY | ALA | VAL | ALA | SER | ASN | GLY | ||||
| 6 | LEU | ILE | VAL | ARG | ASP | GLY | GLY | ARG | VAL | LEU | ||||
| 7 | VAL | VAL | ASP | THR | ALA | TRP | THR | ASP | ASP | GLN | ||||
| 8 | THR | ALA | GLN | ILE | LEU | ASN | TRP | ILE | LYS | GLN | ||||
| 9 | GLU | ILE | ASN | LEU | PRO | VAL | ALA | LEU | ALA | VAL | ||||
| 10 | VAL | THR | HIS | ALA | HIS | GLN | ASP | LYS | MET | GLY | ||||
| 11 | GLY | MET | ASP | ALA | LEU | HIS | ALA | ALA | GLY | ILE | ||||
| 12 | ALA | THR | TYR | ALA | ASN | ALA | LEU | SER | ASN | GLN | ||||
| 13 | LEU | ALA | PRO | GLN | GLU | GLY | MET | VAL | ALA | ALA | ||||
| 14 | GLN | HIS | SER | LEU | THR | PHE | ALA | ALA | ASN | GLY | ||||
| 15 | TRP | VAL | GLU | PRO | ALA | THR | ALA | PRO | ASN | PHE | ||||
| 16 | GLY | PRO | LEU | LYS | VAL | PHE | TYR | PRO | GLY | PRO | ||||
| 17 | GLY | HIS | THR | SER | ASP | ASN | ILE | THR | VAL | GLY | ||||
| 18 | ILE | ASP | GLY | THR | ASP | ILE | ALA | PHE | GLY | GLY | ||||
| 19 | CYS | LEU | ILE | LYS | ASP | SER | LYS | ALA | LYS | SER | ||||
| 20 | LEU | GLY | ASN | LEU | GLY | ASP | ALA | ASP | THR | GLU | ||||
| 21 | HIS | TYR | ALA | ALA | SER | ALA | ARG | ALA | PHE | GLY | ||||
| 22 | ALA | ALA | PHE | PRO | LYS | ALA | SER | MET | ILE | VAL | ||||
| 23 | MET | SER | HIS | SER | ALA | PRO | ASP | SER | ARG | ALA | ||||
| 24 | ALA | ILE | THR | HIS | THR | ALA | ARG | MET | ALA | ASP | ||||
| 25 | LYS | LEU | ARG | LEU | GLU | HIS | HIS | HIS | HIS | HIS | ||||
| 26 | HIS | HIS | HIS |
Entity 2, ZINC ION - Zn - 65.409 Da.
| 1 | ZN |
Samples:
sample_1: New Delhi beta lactamase 1, [U-100% 13C; U-100% 15N; U-80% 2H], 0.75 mM; Bis-Tris-HCl pH 7.0 buffer 0.1 M; NaCl 150 mM
sample_conditions_1: ionic strength: 150 mM; pH: 7; pressure: 1 atm; temperature: 308 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | 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 HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D HCACO | sample_1 | isotropic | sample_conditions_1 |
| 3D HCACO | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(COCA)CB | sample_1 | isotropic | sample_conditions_1 |
Software:
CCPN v2.4, CCPN - chemical shift assignment
NMR spectrometers:
- Bruker Avance 600 MHz
- Bruker Avance 800 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts