Research workbench
BRD4 first bromodomain (BD1) in complex with dual PI3 kinase (PI3K) inhibitor SF2535
Analyse BRD4 first bromodomain (BD1) in complex with dual PI3 kinase (PI3K) inhibitor… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5U2E
- Type
- protein
- Length
- 255 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bromodomain-containing protein 4
- UniProt
- O60885
- Ligands
- 837
- Pockets
- 3 · best druggability 0.49
Structure
x-ray diffraction · 2 distinct chains · 55% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bromodomain-containing protein 4 | protein | 131 | 53% helix, 2% strand | O60885 |
| B | Bromodomain-containing protein 4 | protein | 124 | 56% helix, 0% strand | O60885 |
Ligands and binding sites
- 837 · ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 100 | 0.49 | 0.81 | 17 | 837 |
| 2 | 100 | 0.47 | 0.80 | 18 | 837 |
| 3 | 72 | 0.38 | 0.78 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 633 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 5U2E · BRD4 first bromodomain (BD1) in complex with dual PI3 kinase (PI3K) inhibitor SF2535 · the same entry in another collection · chain A against A, TM-score 1.00
- O60885 · AlphaFold monomer V2.0 prediction for bromodomain-containing protein 4 (O60885) · a predicted model of the same protein · chain B against A, TM-score 0.98
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt O60885
- Elsewhere: RCSB PDB 5U2E · PDBe 5U2E · UniProt O60885
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