Download MendeleyGNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of CBP/P300
Murray, J.M.To be published.
5VZS
BRD4-BD1 in complex with Cpd19 (3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide)
- PDB DOI: https://doi.org/10.2210/pdb5VZS/pdb
- Classification: TRANSCRIPTION REGULATOR/INHIBITOR
- Organism(s): Homo sapiens
- Expression System: Escherichia coli
- Mutation(s): No
- Deposited: 2017-05-29 Released: 2018-05-30
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.71 Å
- R-Value Free: 0.226
- R-Value Work: 0.192
- R-Value Observed: 0.194
Starting Model: experimental
View more details
This is version 1.1 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 | 157 | 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 | |
| 9U4 Query on 9U4 | D [auth A], G [auth B] | 3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide C27 H33 F2 N7 O2 CQCWHSDMJBAGDC-UHFFFAOYSA-N |  | ||
| EDO Query on EDO | C [auth A], E [auth B], F [auth B] | 1,2-ETHANEDIOL C2 H6 O2 LYCAIKOWRPUZTN-UHFFFAOYSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.71 Å
- R-Value Free: 0.226
- R-Value Work: 0.192
- R-Value Observed: 0.194
- Space Group: P 1
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 29.986 | α = 102.08 |
| b = 41.878 | β = 106.79 |
| c = 59.895 | γ = 89.36 |
| Software Name | Purpose |
|---|---|
| HKL-2000 | data reduction |
| Aimless | data scaling |
| PHENIX | refinement |
| PDB_EXTRACT | data extraction |
| PHASER | phasing |
Entry History
Deposition Data
- Released Date: 2018-05-30 Deposition Author(s): Murray, J.M.
Revision History (Full details and data files)
- Version 1.0: 2018-05-30
Type: Initial release - Version 1.1: 2023-10-04
Changes: Advisory, Data collection, Database references, Refinement description
