BMRB Entry 50945
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50945
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry
Title: Metallo-b-lactamase inhibitor phosphonamidate monoesters PubMed: 35155946
Deposition date: 2021-05-19 Original release date: 2022-03-02
Authors: Palica, Katarzyna; Voracova, Manuela; Skagseth, Susann; Andersson Rasmussen, Anna; Schroder Leiros, Hanna-Kirsti; Andersson, Hanna; Erdelyi, Mate
Citation: Palica, Katarzyna; Voracova, Manuela; Skagseth, Susann; Andersson Rasmussen, Anna; Allander, Lisa; Hubert, Madlen; Sandegren, Linus; Schroder Leiros, Hanna-Kirstirep; Andersson, Hanna; Erdelyi, Mate. "Metallo-b-lactamase inhibitor phosphonamidate monoesters" ACS Omega 7, 4550-4562 (2022).
Assembly members:
entity_1, polymer, 235 residues, Formula weight is not available
Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli
Experimental source: Production method: obtained from a collaborator Host organism: Escherichia coli
Entity Sequences (FASTA):
entity_1: GQQMETGDQRFGDLVFRQLA
PNVWQHTSYLDMPGFGAVAS
NGLIVRDGGRVLVVDTAWTD
DQTAQILNWIKQEINLPVAL
AVVTHAHQDKMGGMDALHAA
GIATYANALSNQLAPQEGMV
AAQHSLTFAANGWVEPATAP
NFGPLKVFYPGPGHTSDNIT
VGIDGTDIAFGGCLIKDSKA
KSLGNLGDADTEHYAASARA
FGAAFPKASMIVMSHSAPDS
RAAITHTARMADKLR
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 648 |
| 15N chemical shifts | 206 |
| 1H chemical shifts | 206 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | NDM-1 | 1 |
Entities:
Entity 1, NDM-1 235 residues - Formula weight is not available
| 1 | GLY | GLN | GLN | MET | GLU | THR | GLY | ASP | GLN | ARG | ||||
| 2 | PHE | GLY | ASP | LEU | VAL | PHE | ARG | GLN | LEU | ALA | ||||
| 3 | PRO | ASN | VAL | TRP | GLN | HIS | THR | SER | TYR | LEU | ||||
| 4 | ASP | MET | PRO | GLY | PHE | GLY | ALA | VAL | ALA | SER | ||||
| 5 | ASN | GLY | LEU | ILE | VAL | ARG | ASP | GLY | GLY | ARG | ||||
| 6 | VAL | LEU | VAL | VAL | ASP | THR | ALA | TRP | THR | ASP | ||||
| 7 | ASP | GLN | THR | ALA | GLN | ILE | LEU | ASN | TRP | ILE | ||||
| 8 | LYS | GLN | GLU | ILE | ASN | LEU | PRO | VAL | ALA | LEU | ||||
| 9 | ALA | VAL | VAL | THR | HIS | ALA | HIS | GLN | ASP | LYS | ||||
| 10 | MET | GLY | GLY | MET | ASP | ALA | LEU | HIS | ALA | ALA | ||||
| 11 | GLY | ILE | ALA | THR | TYR | ALA | ASN | ALA | LEU | SER | ||||
| 12 | ASN | GLN | LEU | ALA | PRO | GLN | GLU | GLY | MET | VAL | ||||
| 13 | ALA | ALA | GLN | HIS | SER | LEU | THR | PHE | ALA | ALA | ||||
| 14 | ASN | GLY | TRP | VAL | GLU | PRO | ALA | THR | ALA | PRO | ||||
| 15 | ASN | PHE | GLY | PRO | LEU | LYS | VAL | PHE | TYR | PRO | ||||
| 16 | GLY | PRO | GLY | HIS | THR | SER | ASP | ASN | ILE | THR | ||||
| 17 | VAL | GLY | ILE | ASP | GLY | THR | ASP | ILE | ALA | PHE | ||||
| 18 | GLY | GLY | CYS | LEU | ILE | LYS | ASP | SER | LYS | ALA | ||||
| 19 | LYS | SER | LEU | GLY | ASN | LEU | GLY | ASP | ALA | ASP | ||||
| 20 | THR | GLU | HIS | TYR | ALA | ALA | SER | ALA | ARG | ALA | ||||
| 21 | PHE | GLY | ALA | ALA | PHE | PRO | LYS | ALA | SER | MET | ||||
| 22 | ILE | VAL | MET | SER | HIS | SER | ALA | PRO | ASP | SER | ||||
| 23 | ARG | ALA | ALA | ILE | THR | HIS | THR | ALA | ARG | MET | ||||
| 24 | ALA | ASP | LYS | LEU | ARG |
Samples:
sample_1: NDM-1, [U-100% 13C; U-100% 15N], 0.5 mM
sample_conditions_1: pH: 7; pressure: 1 atm; temperature: 310 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | 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 HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CA)CO | sample_1 | isotropic | sample_conditions_1 |
Software:
CcpNMR - chemical shift assignment
qMDD - processing
NMRPipe - processing
NMR spectrometers:
- Bruker AVANCE III 800 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts