BMRB Entry 51472
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51472
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Title: Backbone amide chemical shifts for PBRM1-BD2 PubMed: 36227159
Deposition date: 2022-05-24 Original release date: 2022-10-19
Authors: Peterson, Francis; Shishodia, Shifali; Volkman, Brian; Smith, Brian
Citation: Shishodia, Shifali; Nunez, Raymundo; Strohmier, Brayden; Bursch, Karina; Goetz, Christopher; Olp, Michael; Jensen, Davin; Fenske, Tyler; Ordonez-Rubiano, Sandra; Blau, Maya; Roach, Mallory; Peterson, Francis; Volkman, Brian; Dykhuizen, Emily; Smith, Brian. "Selective and Cell-Active PBRM1 Bromodomain Inhibitors Discovered through NMR Fragment Screening" J. Med. Chem. 65, 13714-13735 (2022).
Assembly members:
entity_1, polymer, 116 residues, Formula weight is not available
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET28
Entity Sequences (FASTA):
entity_1: SMSPAYLKEILEQLLEAIVV
ATNPSGRLISELFQKLPSKV
QYPDYYAIIKEPIDLKTIAQ
RIQNGSYKSIHAMAKDIDLL
AKNAKTYNEPGSQVFKDANS
IKKIFYMKKAEIEHHE
- assigned_chemical_shifts
| Data type | Count |
| 15N chemical shifts | 106 |
| 1H chemical shifts | 106 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | PBRM1-BD2 | 1 |
Entities:
Entity 1, PBRM1-BD2 116 residues - Formula weight is not available
| 1 | SER | MET | SER | PRO | ALA | TYR | LEU | LYS | GLU | ILE | ||||
| 2 | LEU | GLU | GLN | LEU | LEU | GLU | ALA | ILE | VAL | VAL | ||||
| 3 | ALA | THR | ASN | PRO | SER | GLY | ARG | LEU | ILE | SER | ||||
| 4 | GLU | LEU | PHE | GLN | LYS | LEU | PRO | SER | LYS | VAL | ||||
| 5 | GLN | TYR | PRO | ASP | TYR | TYR | ALA | ILE | ILE | LYS | ||||
| 6 | GLU | PRO | ILE | ASP | LEU | LYS | THR | ILE | ALA | GLN | ||||
| 7 | ARG | ILE | GLN | ASN | GLY | SER | TYR | LYS | SER | ILE | ||||
| 8 | HIS | ALA | MET | ALA | LYS | ASP | ILE | ASP | LEU | LEU | ||||
| 9 | ALA | LYS | ASN | ALA | LYS | THR | TYR | ASN | GLU | PRO | ||||
| 10 | GLY | SER | GLN | VAL | PHE | LYS | ASP | ALA | ASN | SER | ||||
| 11 | ILE | LYS | LYS | ILE | PHE | TYR | MET | LYS | LYS | ALA | ||||
| 12 | GLU | ILE | GLU | HIS | HIS | GLU |
Samples:
sample_1: entity_1 mM; sodium phosphate 100 mM; sodium chloride 100 mM; sodium azide 0.02 % (w/v)
sample_conditions_1: ionic strength: 0.28 M; pH: 6.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN - collection
NMRPipe - processing
XEASY - data analysis
NMR spectrometers:
- Bruker AVANCE III 600 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts