BMRB Entry 34583
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34583
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Title: NMR2 structure of TRIM24-BD in complex with a precursor of IACS-9571 PubMed: 35357834
Deposition date: 2020-12-14 Original release date: 2022-01-07
Authors: Orts, J.; Torres, F.; Milbradt, A.; Walser, R.
Citation: Torres, Felix; Walser, Reto; Kaderli, Janina; Rossi, Emanuele; Bobby, Romel; Packer, Martin; Sarda, Sunil; Walker, Graeme; Hitchin, James; Milbradt, Alexander; Orts, Julien. "NMR Molecular Replacement Provides New Insights into Binding Modes to Bromodomains of BRD4 and TRIM24" J. Med. Chem. 65, 5565-5574 (2022).
Assembly members:
entity_1, polymer, 106 residues, 12578.429 Da.
entity_T52, non-polymer, 615.718 Da.
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 BL21(DE3)
Entity Sequences (FASTA):
entity_1: TPIDKRKCERLLLFLYCHEM
SLAFQDPVPLTVPDYYKIIK
NPMDLSTIKKRLQEDYSMYS
KPEDFVADFRLIFQNCAEFN
EPDSEVANAGIKLENYFEEL
LKNLYP
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 62 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
| 2 | unit_2 | 2 |
Entities:
Entity 1, unit_1 106 residues - 12578.429 Da.
| 1 | THR | PRO | ILE | ASP | LYS | ARG | LYS | CYS | GLU | ARG | ||||
| 2 | LEU | LEU | LEU | PHE | LEU | TYR | CYS | HIS | GLU | MET | ||||
| 3 | SER | LEU | ALA | PHE | GLN | ASP | PRO | VAL | PRO | LEU | ||||
| 4 | THR | VAL | PRO | ASP | TYR | TYR | LYS | ILE | ILE | LYS | ||||
| 5 | ASN | PRO | MET | ASP | LEU | SER | THR | ILE | LYS | LYS | ||||
| 6 | ARG | LEU | GLN | GLU | ASP | TYR | SER | MET | TYR | SER | ||||
| 7 | LYS | PRO | GLU | ASP | PHE | VAL | ALA | ASP | PHE | ARG | ||||
| 8 | LEU | ILE | PHE | GLN | ASN | CYS | ALA | GLU | PHE | ASN | ||||
| 9 | GLU | PRO | ASP | SER | GLU | VAL | ALA | ASN | ALA | GLY | ||||
| 10 | ILE | LYS | LEU | GLU | ASN | TYR | PHE | GLU | GLU | LEU | ||||
| 11 | LEU | LYS | ASN | LEU | TYR | PRO |
Entity 2, unit_2 - C30 H39 N4 O8 S - 615.718 Da.
| 1 | T52 |
Samples:
sample_1: TRIM24-BD, [U-13C; U-15N], 1.1 mM; HEPES, [U-2H], 50 mM; sodium chloride 100 mM; TCEP 1 mM; D2O, [U-2H], 10%; entity_T52 1.1 mM
sample_2: HEPES, [U-2H], 50 mM; sodium chloride 100 mM; TCEP 1 mM; D2O, [U-2H], 10%; entity_T52 1.1%
sample_conditions_1: ionic strength: 150 mM; pH: 7.4; pressure: 1 bar; temperature: 303 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H COSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_1 |
Software:
CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation
CARA, Keller and Wuthrich - chemical shift assignment, peak picking
NMR spectrometers:
- Bruker AVANCE 800 MHz