BMRB Entry 53885
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR53885
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
All files associated with the entry
Citation: Riviere, Gwladys; Kumar, Prince; Cummins, Thomas; Hsiao, Ansel; Mueller, Leonard. "Allosteric Inhibition of NDM-1 by Thanatin Preserves the Di-Zinc Center While Restricting Dynamics
" Commun. Chem. ., .-..
Assembly members:
entity_1, polymer, 21 residues, Formula weight is not available
entity_2, polymer, 245 residues, Formula weight is not available
entity_ZN, non-polymer, 65.409 Da.
Natural source: Common Name: spined soldier bug Taxonomy ID: 29025 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Podisus maculiventris
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET28a+
Entity Sequences (FASTA):
entity_1: GSKKPVPIIYCNRRTGKCQR
M
entity_2: GHMGEIRPTIGQQMETGDQR
FGDLVFRQLAPNVWQHTSYL
DMPGFGAVASNGLIVRDGGR
VLVVDTAWTDDQTAQILNWI
KQEINLPVALAVVTHAHQDK
MGGMDALHAAGIATYANALS
NQLAPQEGMVAAQHSLTFAA
NGWVEPATAPNFGPLKVFYP
GPGHTSDNITVGIDGTDIAF
GGCLIKDSKAKSLGNLGDAD
TEHYAASARAFGAAFPKASM
IVMSHSAPDSRAAITHTARM
ADKLR
- assigned_chemical_shifts
| Data type | Count |
| 15N chemical shifts | 218 |
| 1H chemical shifts | 218 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | thanatin | 1 |
| 2 | NDM-1 | 2 |
| 3 | Zn | 3 |
Entities:
Entity 1, thanatin 21 residues - Formula weight is not available
| 1 | GLY | SER | LYS | LYS | PRO | VAL | PRO | ILE | ILE | TYR | ||||
| 2 | CYS | ASN | ARG | ARG | THR | GLY | LYS | CYS | GLN | ARG | ||||
| 3 | MET |
Entity 2, NDM-1 245 residues - Formula weight is not available
| 1 | GLY | HIS | MET | GLY | GLU | ILE | ARG | PRO | THR | ILE | ||||
| 2 | GLY | GLN | GLN | MET | GLU | THR | GLY | ASP | GLN | ARG | ||||
| 3 | PHE | GLY | ASP | LEU | VAL | PHE | ARG | GLN | LEU | ALA | ||||
| 4 | PRO | ASN | VAL | TRP | GLN | HIS | THR | SER | TYR | LEU | ||||
| 5 | ASP | MET | PRO | GLY | PHE | GLY | ALA | VAL | ALA | SER | ||||
| 6 | ASN | GLY | LEU | ILE | VAL | ARG | ASP | GLY | GLY | ARG | ||||
| 7 | VAL | LEU | VAL | VAL | ASP | THR | ALA | TRP | THR | ASP | ||||
| 8 | ASP | GLN | THR | ALA | GLN | ILE | LEU | ASN | TRP | ILE | ||||
| 9 | LYS | GLN | GLU | ILE | ASN | LEU | PRO | VAL | ALA | LEU | ||||
| 10 | ALA | VAL | VAL | THR | HIS | ALA | HIS | GLN | ASP | LYS | ||||
| 11 | MET | GLY | GLY | MET | ASP | ALA | LEU | HIS | ALA | ALA | ||||
| 12 | GLY | ILE | ALA | THR | TYR | ALA | ASN | ALA | LEU | SER | ||||
| 13 | ASN | GLN | LEU | ALA | PRO | GLN | GLU | GLY | MET | VAL | ||||
| 14 | ALA | ALA | GLN | HIS | SER | LEU | THR | PHE | ALA | ALA | ||||
| 15 | ASN | GLY | TRP | VAL | GLU | PRO | ALA | THR | ALA | PRO | ||||
| 16 | ASN | PHE | GLY | PRO | LEU | LYS | VAL | PHE | TYR | PRO | ||||
| 17 | GLY | PRO | GLY | HIS | THR | SER | ASP | ASN | ILE | THR | ||||
| 18 | VAL | GLY | ILE | ASP | GLY | THR | ASP | ILE | ALA | PHE | ||||
| 19 | GLY | GLY | CYS | LEU | ILE | LYS | ASP | SER | LYS | ALA | ||||
| 20 | LYS | SER | LEU | GLY | ASN | LEU | GLY | ASP | ALA | ASP | ||||
| 21 | THR | GLU | HIS | TYR | ALA | ALA | SER | ALA | ARG | ALA | ||||
| 22 | PHE | GLY | ALA | ALA | PHE | PRO | LYS | ALA | SER | MET | ||||
| 23 | ILE | VAL | MET | SER | HIS | SER | ALA | PRO | ASP | SER | ||||
| 24 | ARG | ALA | ALA | ILE | THR | HIS | THR | ALA | ARG | MET | ||||
| 25 | ALA | ASP | LYS | LEU | ARG |
Entity 3, Zn - Zn - 65.409 Da.
| 1 | ZN |
Samples:
sample_1: thanatin 1.5 mM; NDM-1, [U-15N], 150 uM; Zinc 600 uM; NaCl 150 mM; Bis-Tris-HCl 10 mM
sample_conditions_1: ionic strength: 150 mM; pH: 7; pressure: 1 atm; temperature: 303.15 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| T2/R2 relaxation | sample_1 | isotropic | sample_conditions_1 |
| 1H-15N heteronoe | sample_1 | isotropic | sample_conditions_1 |
Software:
CcpNMR v2.4.2 - data analysis
NMR spectrometers:
- Bruker AVANCE III 700 MHz