BMRB Entry 6248
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR6248
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Title: NMR Structure of a Complex Between MDM2 and a Small Molecule Inhibitor
Deposition date: 2004-06-23 Original release date: 2004-11-29
Authors: Fry, David; Emerson, Stephen; Palme, Stefan; Vu, Binh; Liu, Chao; Podlaski, Frank
Citation: Fry, David; Emerson, Stephen; Palme, Stefan; Vu, Binh; Liu, Chao-Min; Podlaski, Frank. "NMR Structure of a Complex Between MDM2 and a Small Molecule Inhibitor" J. Biomol. NMR 30, 163-173 (2004).
Assembly members:
Double minute 2 protein, polymer, 107 residues, Formula weight is not available
IMY, non-polymer, 567.506 Da.
Natural source: Common Name: African clawed frog Taxonomy ID: 8355 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Xenopus laevis
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
Double minute 2 protein: NHISTSDQEKLVQPTPLLLS
LLKSAGAQKETFTMKEVLYH
LGQYIMAKQLYDEKQQHIVH
CSNDPLGELFGVQEFSVKEH
RRIYAMISRNLVSANVKESS
EDIFGNV
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 373 |
| 15N chemical shifts | 114 |
| 1H chemical shifts | 760 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | MDM2 | 1 |
| 2 | IMY ligand | 2 |
Entities:
Entity 1, MDM2 107 residues - Formula weight is not available
| 1 | ASN | HIS | ILE | SER | THR | SER | ASP | GLN | GLU | LYS | ||||
| 2 | LEU | VAL | GLN | PRO | THR | PRO | LEU | LEU | LEU | SER | ||||
| 3 | LEU | LEU | LYS | SER | ALA | GLY | ALA | GLN | LYS | GLU | ||||
| 4 | THR | PHE | THR | MET | LYS | GLU | VAL | LEU | TYR | HIS | ||||
| 5 | LEU | GLY | GLN | TYR | ILE | MET | ALA | LYS | GLN | LEU | ||||
| 6 | TYR | ASP | GLU | LYS | GLN | GLN | HIS | ILE | VAL | HIS | ||||
| 7 | CYS | SER | ASN | ASP | PRO | LEU | GLY | GLU | LEU | PHE | ||||
| 8 | GLY | VAL | GLN | GLU | PHE | SER | VAL | LYS | GLU | HIS | ||||
| 9 | ARG | ARG | ILE | TYR | ALA | MET | ILE | SER | ARG | ASN | ||||
| 10 | LEU | VAL | SER | ALA | ASN | VAL | LYS | GLU | SER | SER | ||||
| 11 | GLU | ASP | ILE | PHE | GLY | ASN | VAL |
Entity 2, IMY ligand - C30 H32 Cl2 N4 O3 - 567.506 Da.
| 1 | IMY |
Samples:
Sample_1: Double minute 2 protein, [U-13C; U-15N], 0.6 mM; 1-{[4,5-BIS(4-CHLOROPHENYL)-2-(2-ISOPROPOXY-4-METHOXYPHENYL)-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]CARBONYL}PIPERAZINE 0.6 mM; MES, [d-13], 50 mM; KCl 150 mM; DTT, [d-10], 50 mM; NaN3 1.5 mM; D2O 8%
Condition_1: pH: 7.0 na; temperature: 293 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 1H-15N-HSQC | Sample_1 | not available | Condition_1 |
| 1H-1H-15N-NOESY-HSQC | Sample_1 | not available | Condition_1 |
| 1H-1H-15N-TOCSY-HSQC | Sample_1 | not available | Condition_1 |
| 1H-1H-13C-HCCH-TOCSY | Sample_1 | not available | Condition_1 |
| HNCACB | Sample_1 | not available | Condition_1 |
| CBCACONH | Sample_1 | not available | Condition_1 |
| 13C/15N-filtered-1H-1H-NOESY | Sample_1 | not available | Condition_1 |
Software:
FELIX v2000 - Data processing
NMRView v5.0.3 - Data analysis
NMR spectrometers:
- Varian Inova 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts