Download MendeleyDual BET/BRPF1 inhibitors induce morphological alteration and cellular death in various human cancer cell lines
Cazzanelli, G., Dalle Vedove, A., Caflisch, A., Lolli, G.To be published.
8QAR
Crystal Structure of the first bromodomain of BRD4 in complex with acetyl-pyrrole derivative compound 98
- PDB DOI: https://doi.org/10.2210/pdb8QAR/pdb
- Classification: TRANSCRIPTION
- Organism(s): Homo sapiens
- Expression System: Escherichia coli 'BL21-Gold(DE3)pLysS AG
- Mutation(s): No
- Deposited: 2023-08-23 Released: 2024-09-11
- Funding Organization(s): Italian Association for Cancer Research
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.50 Å
- R-Value Free: 0.201
- R-Value Work: 0.166
- R-Value Observed: 0.168
Starting Model: experimental
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This is version 1.0 of the entry. See complete history.
Literature
To be published.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Bromodomain-containing protein 4 | 127 | Homo sapiens | Mutation(s): 0 Gene Names: BRD4, HUNK1 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for O60885 (Homo sapiens) Explore O60885 Go to UniProtKB: O60885 | |||||
PHAROS: O60885 GTEx: ENSG00000141867 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | O60885 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| GI0 (Subject of Investigation/LOI) Query on GI0 | B [auth A] | 3-methyl-1-[2-[4-[(4-methyl-1~{H}-pyrazol-3-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one C21 H26 N6 O S NMLXMNVJOHDFQA-UHFFFAOYSA-N |  | ||
| EDO Query on EDO | C [auth A], D [auth A] | 1,2-ETHANEDIOL C2 H6 O2 LYCAIKOWRPUZTN-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.50 Å
- R-Value Free: 0.201
- R-Value Work: 0.166
- R-Value Observed: 0.168
- Space Group: P 21 21 21
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 37.32 | α = 90 |
| b = 44.38 | β = 90 |
| c = 78.415 | γ = 90 |
| Software Name | Purpose |
|---|---|
| PHENIX | refinement |
| Aimless | data scaling |
| XDS | data reduction |
| PHASER | phasing |
Entry History & Funding Information
Deposition Data
- Released Date: 2024-09-11 Deposition Author(s): Dalle Vedove, A., Cazzanelli, G., Lolli, G.
| Funding Organization | Location | Grant Number |
|---|---|---|
| Italian Association for Cancer Research | Italy | MFAG 2017 - ID. 19882 |
Revision History (Full details and data files)
- Version 1.0: 2024-09-11
Type: Initial release
