BMRB Entry 34566
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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/BMR34566
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Title: NMR2 structure of BRD4-BD2 in complex with iBET-762 PubMed: 35357834
Deposition date: 2020-10-23 Original release date: 2022-02-25
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, 109 residues, 12749.791 Da.
entity_EAM, non-polymer, 423.895 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: SEQLKCCSGILKEMFAKKHA
AYAWPFYKPVDVEALGLHDY
CDIIKHPMDMSTIKSKLEAR
EYRDAQEFGADVRLMFSNCY
KYNPPDHEVVAMARKLQDVF
EMRFAKMPD
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 8 |
| 1H chemical shifts | 41 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
| 2 | unit_2 | 2 |
Entities:
Entity 1, unit_1 109 residues - 12749.791 Da.
| 1 | SER | GLU | GLN | LEU | LYS | CYS | CYS | SER | GLY | ILE | ||||
| 2 | LEU | LYS | GLU | MET | PHE | ALA | LYS | LYS | HIS | ALA | ||||
| 3 | ALA | TYR | ALA | TRP | PRO | PHE | TYR | LYS | PRO | VAL | ||||
| 4 | ASP | VAL | GLU | ALA | LEU | GLY | LEU | HIS | ASP | TYR | ||||
| 5 | CYS | ASP | ILE | ILE | LYS | HIS | PRO | MET | ASP | MET | ||||
| 6 | SER | THR | ILE | LYS | SER | LYS | LEU | GLU | ALA | ARG | ||||
| 7 | GLU | TYR | ARG | ASP | ALA | GLN | GLU | PHE | GLY | ALA | ||||
| 8 | ASP | VAL | ARG | LEU | MET | PHE | SER | ASN | CYS | TYR | ||||
| 9 | LYS | TYR | ASN | PRO | PRO | ASP | HIS | GLU | VAL | VAL | ||||
| 10 | ALA | MET | ALA | ARG | LYS | LEU | GLN | ASP | VAL | PHE | ||||
| 11 | GLU | MET | ARG | PHE | ALA | LYS | MET | PRO | ASP |
Entity 2, unit_2 - C22 H22 Cl N5 O2 - 423.895 Da.
| 1 | EAM |
Samples:
sample_1: ILV-BRD4-BD2, U-[12C,2H],U-15N,[13C,1H]-Ile-d1, [13C,1H]-Leu-d1/2, [13C,1H]-Val-g1/2, 350 uM; Na2HPO4, none, 50 mM; TCEP, [U-2H], 500 uM; iBET-762, none, 420 uM; D2O, [U-2H], 100%
sample_conditions_1: ionic strength: 150 mM; pH: 6.7 pD; pressure: 1 bar; temperature: 298 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 |
Software:
CYANA, Guntert P. - refinement
NMR spectrometers:
- Bruker AVANCE III 800 MHz