MolNFT v1 · #167375 · protein
BRD4_BROMODOMAIN1 complex with pyrrolopyridone compound 18
6VIW · Bromodomain-containing protein 4: “BRD4_BROMODOMAIN1 complex with pyrrolopyridone compound 18”. X-ray diffraction, 1 ligand (QYV), 4 pockets (best druggability 0.69). MolNFT v1 #167375 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6VIW
- Type
- protein
- Length
- 319 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bromodomain-containing protein 4
- UniProt
- O60885
- Ligands
- QYV
- Pockets
- 4 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 65% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Bromodomain-containing protein 4 | protein | 106 | 67% helix, 0% strand | O60885 |
| B | Bromodomain-containing protein 4 | protein | 107 | 64% helix, 0% strand | O60885 |
Ligands and binding sites
- QYV · 4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide · ligand · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 483 | 0.69 | 0.79 | 46 | QYV |
| 2 | 112 | 0.52 | 0.81 | 21 | QYV |
| 3 | 138 | 0.45 | 0.76 | 20 | empty |
| 4 | 93 | 0.38 | 0.76 | 11 | empty |
Interfaces
2 interfaces between chains.
- B–C · 381 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 362 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 6VIW · BRD4_Bromodomain1 complex with pyrrolopyridone compound 18 · 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 C against A, TM-score 0.99
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 6VIW · PDBe 6VIW · UniProt O60885
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